LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.12623 6.12623 6.12623 Created orthogonal box = (0 0 0) to (7.50307 4.3319 205.145) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.0041 8.6638 10.6109 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 = 14.2649 ghost atom cutoff = 14.2649 binsize = 7.13245, bins = 2 1 29 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -185.046 -185.046 197.90973 -250.94324 -250.94324 1095.6157 -185.046 0 100 -185.2621 -185.2621 31.965365 47.603916 47.603916 0.68826407 -185.2621 0 200 -185.27075 -185.27075 15.667973 16.688729 11.038651 19.27654 -185.27075 0 300 -185.27365 -185.27365 13.931087 20.993313 10.516137 10.283811 -185.27365 0 400 -185.27415 -185.27415 -3.208387 -0.93025546 -0.90844557 -7.7864601 -185.27415 0 500 -185.27474 -185.27474 -3.1884527 -1.5284277 -0.27648066 -7.7604497 -185.27474 0 600 -185.49125 -185.49125 -73.519268 -43.09208 44.977397 -222.44312 -185.49125 0 700 -185.59257 -185.59257 -52.846796 -9.2232223 -72.230453 -77.086714 -185.59257 0 800 -185.63533 -185.63533 18.789367 7.2888709 28.217172 20.862058 -185.63533 0 900 -185.64858 -185.64858 -2.0265183 10.089196 0.90456174 -17.073313 -185.64858 0 1000 -185.6563 -185.6563 -7.2975093 -12.792993 -15.548342 6.4488069 -185.6563 0 1100 -185.6578 -185.6578 -13.706381 -21.576347 -17.529055 -2.0137418 -185.6578 0 1200 -185.66061 -185.66061 3.3637271 5.5843803 3.5354223 0.97137854 -185.66061 0 1300 -185.66195 -185.66195 3.7064138 8.0007294 -1.0749977 4.1935097 -185.66195 0 1400 -185.66674 -185.66674 1.487419 -4.411484 4.1107136 4.7630274 -185.66674 0 1500 -185.66798 -185.66798 7.9598986 7.1122324 2.3573538 14.41011 -185.66798 0 1600 -185.66827 -185.66827 1.7288791 -0.29720357 -0.16855366 5.6523946 -185.66827 0 1700 -185.66883 -185.66883 4.1771533 1.828717 -3.7521001 14.454843 -185.66883 0 1800 -185.66914 -185.66914 -1.1340182 -2.4049994 -1.7340151 0.73695978 -185.66914 0 1900 -185.66924 -185.66924 2.8590014 3.3199329 2.6760742 2.5809971 -185.66924 0 2000 -185.66934 -185.66934 0.20529875 0.15600413 0.092747303 0.36714483 -185.66934 0 2100 -185.66942 -185.66942 -1.4938819 -2.7243041 -1.8537516 0.096410091 -185.66942 0 2200 -185.66951 -185.66951 0.59388799 0.5067096 0.62523963 0.64971474 -185.66951 0 2300 -185.66954 -185.66954 -0.38569641 0.70377138 -1.2993571 -0.56150345 -185.66954 0 2400 -185.66956 -185.66956 -0.50783553 -0.88348142 -0.717292 0.077266834 -185.66956 0 2500 -185.66956 -185.66956 -0.074653816 -0.43885793 0.11655477 0.098341712 -185.66956 0 2600 -185.66956 -185.66956 0.064882208 0.11863936 -0.00039290102 0.076400163 -185.66956 0 2700 -185.66956 -185.66956 0.096854429 0.014676503 0.16280419 0.11308259 -185.66956 0 2800 -185.66956 -185.66956 -0.036456697 -0.024629739 -0.072866326 -0.011874024 -185.66956 0 2900 -185.66956 -185.66956 0.028472131 -0.028324745 0.026892821 0.086848316 -185.66956 0 3000 -185.66956 -185.66956 -0.036611223 -0.013200532 0.010192547 -0.10682568 -185.66956 0 3100 -185.66956 -185.66956 0.00016722628 0.0053202981 0.00071959162 -0.0055382108 -185.66956 0 3200 -185.66956 -185.66956 -0.00024269916 -0.00014671657 -0.00046565064 -0.00011573026 -185.66956 0 3300 -185.66956 -185.66956 -0.0092351993 -0.010341878 -0.045495995 0.028132274 -185.66956 0 3400 -185.66956 -185.66956 -0.0011973626 -0.0016051465 -0.00049774339 -0.001489198 -185.66956 0 3432 -185.66956 -185.66956 -2.6501364e-05 -4.5574116e-05 -5.2640007e-05 1.8710032e-05 -185.66956 0 Loop time of 55.5874 on 1 procs for 3432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.046001337 -185.669563124 -185.669563124 Force two-norm initial, final = 4.95707 5.27449e-07 Force max component initial, final = 4.5596 2.20007e-07 Final line search alpha, max atom move = 1 2.20007e-07 Iterations, force evaluations = 3432 6862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.25 | 39.25 | 39.25 | 0.0 | 70.61 Neigh | 11.296 | 11.296 | 11.296 | 0.0 | 20.32 Comm | 1.8996 | 1.8996 | 1.8996 | 0.0 | 3.42 Output | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.14 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 2554 Dangerous builds = 2070 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 : 3432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3432 -185.64016 -185.64016 80.674699 -542.48783 651.86857 132.64335 -185.64016 0 3500 -185.65965 -185.65965 0.28846908 -2.2073969 -2.1941347 5.2669388 -185.65965 0 3600 -185.6606 -185.6606 -2.0347473 -6.5717612 -3.1227891 3.5903084 -185.6606 0 3700 -185.66071 -185.66071 -2.8785738 -5.6334942 -6.0846991 3.0824719 -185.66071 0 3800 -185.66089 -185.66089 1.7753445 1.2963926 1.6108095 2.4188314 -185.66089 0 3900 -185.66096 -185.66096 0.73519226 1.1640797 1.1249082 -0.08341118 -185.66096 0 4000 -185.66102 -185.66102 1.6520052 2.4327438 2.2964352 0.22683661 -185.66102 0 4100 -185.66116 -185.66116 3.4035246 4.589074 4.5191261 1.1023738 -185.66116 0 4200 -185.66119 -185.66119 1.7132348 3.2815965 1.8515477 0.0065601097 -185.66119 0 4300 -185.66121 -185.66121 -0.058537518 0.52431181 -0.23839023 -0.46153414 -185.66121 0 4400 -185.66125 -185.66125 0.68094351 0.7788962 0.7806014 0.48333293 -185.66125 0 4500 -185.66126 -185.66126 0.3502777 -1.1024184 0.34900163 1.8042499 -185.66126 0 4600 -185.66127 -185.66127 0.39834223 0.6262918 0.25126993 0.31746495 -185.66127 0 4700 -185.66128 -185.66128 0.01181682 0.26318981 0.0072594508 -0.2349988 -185.66128 0 4800 -185.66128 -185.66128 0.080799158 -0.35271487 -0.50383181 1.0989442 -185.66128 0 4900 -185.66129 -185.66129 -0.037505483 -0.096452536 -0.02198024 0.0059163279 -185.66129 0 5000 -185.66129 -185.66129 -0.068896434 -0.061081835 -0.18996265 0.044355183 -185.66129 0 5100 -185.66129 -185.66129 0.0018244639 0.014288244 -0.11523013 0.10641528 -185.66129 0 5200 -185.66129 -185.66129 0.3634295 0.68404529 -0.00069231009 0.40693552 -185.66129 0 5300 -185.66129 -185.66129 -0.001669218 0.012109714 -0.021513917 0.0043965486 -185.66129 0 5400 -185.66129 -185.66129 -0.0035948747 0.0065555566 -0.0017471647 -0.015593016 -185.66129 0 5500 -185.66129 -185.66129 0.0031162374 0.0042407579 0.0036768222 0.0014311323 -185.66129 0 5600 -185.66129 -185.66129 0.0006944955 -0.034208654 0.042869927 -0.0065777869 -185.66129 0 5700 -185.66129 -185.66129 -4.1431443e-05 1.389828e-05 -0.00010485749 -3.333512e-05 -185.66129 0 5800 -185.66129 -185.66129 0.00025003389 0.00050529991 -1.3979648e-05 0.00025878142 -185.66129 0 5900 -185.66129 -185.66129 -1.9462064e-05 -0.00013065232 1.0060724e-05 6.2205404e-05 -185.66129 0 5942 -185.66129 -185.66129 9.2937601e-09 2.0420823e-06 2.1311466e-06 -4.1453476e-06 -185.66129 0 Loop time of 37.9742 on 1 procs for 2510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.640164571 -185.661289991 -185.661289991 Force two-norm initial, final = 3.57672 1.3229e-07 Force max component initial, final = 2.71545 3.2783e-08 Final line search alpha, max atom move = 0.5 1.63915e-08 Iterations, force evaluations = 2510 5020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.662 | 28.662 | 28.662 | 0.0 | 75.48 Neigh | 5.7457 | 5.7457 | 5.7457 | 0.0 | 15.13 Comm | 1.2463 | 1.2463 | 1.2463 | 0.0 | 3.28 Output | 0.021393 | 0.021393 | 0.021393 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.299 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 1310 Dangerous builds = 1108 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5942 -185.66129 -185.66129 9.2662744e-09 2.0420719e-06 2.1310756e-06 -4.1453488e-06 -185.66129 0 5991 -185.66129 -185.66129 -1.8755221e-06 -5.1769886e-06 -3.7018576e-06 3.2522798e-06 -185.66129 0 Loop time of 0.614512 on 1 procs for 49 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 = -185.661289991 -185.661289991 -185.661289991 Force two-norm initial, final = 1.09059e-07 3.31329e-08 Force max component initial, final = 3.2783e-08 2.15789e-08 Final line search alpha, max atom move = 1 2.15789e-08 Iterations, force evaluations = 49 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56411 | 0.56411 | 0.56411 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002455 | 0.002455 | 0.002455 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Other | | 0.04784 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 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 : 5991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5991 -185.65578 -185.65578 5.8195541 -63.092087 66.994908 13.555842 -185.65578 0 6000 -185.65591 -185.65591 0.29692946 1.0725525 0.11403241 -0.29579648 -185.65591 0 6100 -185.65592 -185.65592 0.11703186 -0.053548103 0.17604145 0.22860224 -185.65592 0 6200 -185.65592 -185.65592 0.0096289967 -0.071411882 0.020073252 0.08022562 -185.65592 0 6300 -185.65592 -185.65592 -0.11061244 -0.16393481 -0.012872993 -0.15502951 -185.65592 0 6400 -185.65592 -185.65592 0.0045950008 -0.016543444 0.006750331 0.023578115 -185.65592 0 6500 -185.65592 -185.65592 0.00025279509 0.00036081472 0.00019102159 0.00020654895 -185.65592 0 6600 -185.65592 -185.65592 -7.9381427e-06 0.00016192767 -5.2870876e-05 -0.00013287123 -185.65592 0 6658 -185.65592 -185.65592 -3.4669073e-06 -1.3432819e-06 -4.5941097e-06 -4.4633302e-06 -185.65592 0 Loop time of 8.5407 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.655779535 -185.655919411 -185.655919411 Force two-norm initial, final = 0.387845 2.78707e-08 Force max component initial, final = 0.279251 1.91423e-08 Final line search alpha, max atom move = 1 1.91423e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6881 | 7.6881 | 7.6881 | 0.0 | 90.02 Neigh | 0.05965 | 0.05965 | 0.05965 | 0.0 | 0.70 Comm | 0.27282 | 0.27282 | 0.27282 | 0.0 | 3.19 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.02 Other | | 0.5185 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22501 ave 22501 max 22501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22501 Ave neighs/atom = 193.974 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 : 6658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6658 -185.6414 -185.6414 4.7557528 -62.32968 51.899981 24.696957 -185.6414 0 6700 -185.64159 -185.64159 -3.2273619 -2.0300178 -0.099800697 -7.5522671 -185.64159 0 6800 -185.6416 -185.6416 -0.040198526 0.082312109 -0.059109441 -0.14379825 -185.6416 0 6900 -185.6416 -185.6416 0.0057191143 0.011831944 0.007921015 -0.0025956164 -185.6416 0 6989 -185.6416 -185.6416 -3.9260333e-05 -0.0012645571 -0.0010251676 0.0021719437 -185.6416 0 Loop time of 4.48501 on 1 procs for 331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.641401039 -185.641597441 -185.641597441 Force two-norm initial, final = 0.354024 1.16542e-05 Force max component initial, final = 0.259818 9.05304e-06 Final line search alpha, max atom move = 1 9.05304e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8221 | 3.8221 | 3.8221 | 0.0 | 85.22 Neigh | 0.25715 | 0.25715 | 0.25715 | 0.0 | 5.73 Comm | 0.098801 | 0.098801 | 0.098801 | 0.0 | 2.20 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.01 Other | | 0.3062 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 6989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6989 -185.6211 -185.6211 6.9541207 -60.807592 47.334606 34.335348 -185.6211 0 7000 -185.62133 -185.62133 0.12113598 0.26073532 3.3568708 -3.2541982 -185.62133 0 7100 -185.62138 -185.62138 -0.20522235 -0.31023224 0.51605364 -0.82148847 -185.62138 0 7200 -185.62138 -185.62138 -0.029775389 -0.12324299 0.017403975 0.016512849 -185.62138 0 7300 -185.62138 -185.62138 -0.0018972035 0.00065340557 -0.0085087894 0.0021637734 -185.62138 0 7400 -185.62138 -185.62138 -0.00021342707 -0.00054527002 0.00010745176 -0.00020246295 -185.62138 0 7491 -185.62138 -185.62138 2.9950357e-06 3.789841e-07 6.4467482e-07 7.9614483e-06 -185.62138 0 Loop time of 6.65238 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.6211028 -185.621382002 -185.621382002 Force two-norm initial, final = 0.352788 3.34014e-08 Force max component initial, final = 0.253483 3.31853e-08 Final line search alpha, max atom move = 1 3.31853e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7555 | 5.7555 | 5.7555 | 0.0 | 86.52 Neigh | 0.24365 | 0.24365 | 0.24365 | 0.0 | 3.66 Comm | 0.18937 | 0.18937 | 0.18937 | 0.0 | 2.85 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.02 Other | | 0.4626 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 Neighbor list builds = 67 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 : 7491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7491 -185.59845 -185.59845 8.0043094 -55.050429 41.018103 38.045254 -185.59845 0 7500 -185.59866 -185.59866 -0.57994025 -0.87142675 0.76223672 -1.6306307 -185.59866 0 7600 -185.59874 -185.59874 -0.2297922 -0.45982674 -0.022660456 -0.2068894 -185.59874 0 7700 -185.59875 -185.59875 -0.028988199 -0.019111811 -0.11250911 0.044656323 -185.59875 0 7800 -185.59875 -185.59875 -0.011717486 0.016134548 0.015942099 -0.067229106 -185.59875 0 7900 -185.59875 -185.59875 0.00050302829 0.0014478851 0.00029590383 -0.00023470403 -185.59875 0 7942 -185.59875 -185.59875 6.9041128e-08 -8.0318036e-06 -8.2286381e-06 1.6467565e-05 -185.59875 0 Loop time of 6.18006 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.598445862 -185.598746975 -185.598746975 Force two-norm initial, final = 0.328632 1.01866e-07 Force max component initial, final = 0.229497 6.86447e-08 Final line search alpha, max atom move = 1 6.86447e-08 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3112 | 5.3112 | 5.3112 | 0.0 | 85.94 Neigh | 0.33819 | 0.33819 | 0.33819 | 0.0 | 5.47 Comm | 0.091271 | 0.091271 | 0.091271 | 0.0 | 1.48 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.01 Other | | 0.4383 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7942 -185.57658 -185.57658 5.9307654 -51.564876 33.372498 35.984674 -185.57658 0 8000 -185.57681 -185.57681 0.80872097 0.64958791 0.98568279 0.7908922 -185.57681 0 8100 -185.57683 -185.57683 -0.18899911 -0.081500035 0.19335439 -0.67885169 -185.57683 0 8200 -185.57683 -185.57683 0.058817469 0.026757237 -0.15735656 0.30705173 -185.57683 0 8300 -185.57683 -185.57683 0.036506378 0.044569793 0.013485056 0.051464287 -185.57683 0 8400 -185.57683 -185.57683 0.056541041 0.082034814 -0.010295111 0.097883419 -185.57683 0 8500 -185.57683 -185.57683 0.0064804537 0.0013351207 -0.0096359777 0.027742218 -185.57683 0 8600 -185.57683 -185.57683 0.0047888812 0.02096514 0.0002817143 -0.006880211 -185.57683 0 8680 -185.57683 -185.57683 -0.00017396446 -0.00062786423 0.00055949167 -0.00045352081 -185.57683 0 Loop time of 9.75993 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 = -185.576576204 -185.576832761 -185.576832761 Force two-norm initial, final = 0.298143 4.26256e-06 Force max component initial, final = 0.21498 2.61854e-06 Final line search alpha, max atom move = 1 2.61854e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4667 | 8.4667 | 8.4667 | 0.0 | 86.75 Neigh | 0.38299 | 0.38299 | 0.38299 | 0.0 | 3.92 Comm | 0.32131 | 0.32131 | 0.32131 | 0.0 | 3.29 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 0.02 Other | | 0.5872 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 8680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8680 -185.55856 -185.55856 8.6940248 -28.944943 23.967238 31.05978 -185.55856 0 8700 -185.5587 -185.5587 4.8453426 3.6851435 11.4711 -0.6202155 -185.5587 0 8800 -185.55872 -185.55872 1.5342133 0.63170022 1.249558 2.7213816 -185.55872 0 8900 -185.55872 -185.55872 0.78661824 0.38765545 0.56289174 1.4093075 -185.55872 0 9000 -185.55873 -185.55873 -0.3955372 -0.65996311 -0.64253666 0.11588817 -185.55873 0 9100 -185.55873 -185.55873 -0.0081100795 -0.097410985 0.039416323 0.033664423 -185.55873 0 9200 -185.55873 -185.55873 -0.014849367 -0.020900482 -0.016194585 -0.0074530336 -185.55873 0 9300 -185.55873 -185.55873 0.0042457463 0.0097117545 -0.0028330465 0.005858531 -185.55873 0 9400 -185.55873 -185.55873 0.00055816752 -0.0058079006 0.0064081543 0.0010742488 -185.55873 0 9500 -185.55873 -185.55873 -0.00087145595 0.0022949429 -0.0037310744 -0.0011782364 -185.55873 0 9600 -185.55873 -185.55873 -1.6820819e-05 5.380732e-05 -9.4905991e-05 -9.363787e-06 -185.55873 0 9700 -185.55873 -185.55873 -9.372646e-07 2.5088532e-06 -5.6124951e-06 2.918481e-07 -185.55873 0 9800 -185.55873 -185.55873 -2.882252e-07 -2.0404726e-07 -4.232465e-07 -2.3738182e-07 -185.55873 0 9900 -185.55873 -185.55873 2.010568e-08 4.3481472e-08 -1.9273504e-08 3.6109074e-08 -185.55873 0 9937 -185.55873 -185.55873 -1.5893322e-09 -4.875939e-09 -3.8284004e-10 4.9078239e-10 -185.55873 0 Loop time of 16.8272 on 1 procs for 1257 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.558559002 -185.558727457 -185.558727457 Force two-norm initial, final = 0.204673 2.34901e-11 Force max component initial, final = 0.129499 2.03343e-11 Final line search alpha, max atom move = 1 2.03343e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.118 | 14.118 | 14.118 | 0.0 | 83.90 Neigh | 1.1206 | 1.1206 | 1.1206 | 0.0 | 6.66 Comm | 0.49399 | 0.49399 | 0.49399 | 0.0 | 2.94 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.0026224 | 0.0026224 | 0.0026224 | 0.0 | 0.02 Other | | 1.092 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 210 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9937 -185.54794 -185.54794 7.6431998 -14.819046 16.559342 21.189303 -185.54794 0 10000 -185.54802 -185.54802 1.0418399 -0.95127554 0.5768766 3.4999188 -185.54802 0 10100 -185.54802 -185.54802 -0.1941945 -0.31654165 -0.14527531 -0.12076653 -185.54802 0 10200 -185.54802 -185.54802 -0.0012971266 0.023166767 0.05606591 -0.083124057 -185.54802 0 10300 -185.54802 -185.54802 -0.0024320159 0.00088602562 -0.039441421 0.031259348 -185.54802 0 10373 -185.54802 -185.54802 -0.00041220475 0.0062679055 0.0019522029 -0.0094567227 -185.54802 0 Loop time of 5.75472 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.54794288 -185.548022185 -185.548022185 Force two-norm initial, final = 0.129107 4.8142e-05 Force max component initial, final = 0.088352 3.94307e-05 Final line search alpha, max atom move = 1 3.94307e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8765 | 4.8765 | 4.8765 | 0.0 | 84.74 Neigh | 0.41132 | 0.41132 | 0.41132 | 0.0 | 7.15 Comm | 0.12391 | 0.12391 | 0.12391 | 0.0 | 2.15 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.02 Other | | 0.3419 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10373 -185.54495 -185.54495 0.65275178 -9.1067843 2.9803353 8.0847043 -185.54495 0 10400 -185.54496 -185.54496 -0.088507233 -0.45692484 0.38135362 -0.18995048 -185.54496 0 10500 -185.54497 -185.54497 -0.0015197626 0.097876747 -0.44696979 0.34453376 -185.54497 0 10600 -185.54497 -185.54497 0.01718914 0.058888409 -0.0011927171 -0.0061282708 -185.54497 0 10700 -185.54497 -185.54497 0.055541254 0.12397908 0.11977846 -0.077133786 -185.54497 0 10800 -185.54497 -185.54497 -0.0046534373 -0.025005217 0.00097071618 0.010074189 -185.54497 0 10900 -185.54497 -185.54497 -3.4452992e-05 -4.1616478e-05 5.4296737e-05 -0.00011603924 -185.54497 0 10906 -185.54497 -185.54497 -0.001457695 0.0029737979 -0.0043562955 -0.0029905874 -185.54497 0 Loop time of 6.77159 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544953142 -185.544965429 -185.544965429 Force two-norm initial, final = 0.0526894 2.53203e-05 Force max component initial, final = 0.0379746 1.81652e-05 Final line search alpha, max atom move = 1 1.81652e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0019 | 6.0019 | 6.0019 | 0.0 | 88.63 Neigh | 0.073608 | 0.073608 | 0.073608 | 0.0 | 1.09 Comm | 0.20388 | 0.20388 | 0.20388 | 0.0 | 3.01 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.02 Other | | 0.4909 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 16 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 : 10906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10906 -185.54831 -185.54831 -7.4372361 -0.72076753 -4.2316804 -17.35926 -185.54831 0 11000 -185.54835 -185.54835 0.58500236 -0.28763834 1.2494233 0.79322212 -185.54835 0 11100 -185.54835 -185.54835 0.33943681 0.26883808 0.26204603 0.48742632 -185.54835 0 11200 -185.54835 -185.54835 0.079755282 0.042572237 -0.14468719 0.3413808 -185.54835 0 11300 -185.54835 -185.54835 0.48483641 0.49846182 0.22900844 0.72703896 -185.54835 0 11400 -185.54835 -185.54835 -0.14992958 -0.15359432 -0.15588303 -0.14031138 -185.54835 0 11500 -185.54835 -185.54835 0.011858216 0.042377677 0.046031438 -0.052834467 -185.54835 0 11600 -185.54835 -185.54835 0.018672997 0.0050680295 -0.025298415 0.076249375 -185.54835 0 11700 -185.54835 -185.54835 -0.00042776003 0.0045101775 0.0045018074 -0.010295265 -185.54835 0 11788 -185.54835 -185.54835 -5.1458811e-06 -4.2434276e-05 -1.3592802e-05 4.0589435e-05 -185.54835 0 Loop time of 11.3714 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.548313747 -185.548351708 -185.548351708 Force two-norm initial, final = 0.0748762 8.3229e-07 Force max component initial, final = 0.0723872 1.82023e-07 Final line search alpha, max atom move = 1 1.82023e-07 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.101 | 10.101 | 10.101 | 0.0 | 88.83 Neigh | 0.139 | 0.139 | 0.139 | 0.0 | 1.22 Comm | 0.22382 | 0.22382 | 0.22382 | 0.0 | 1.97 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0018215 | 0.0018215 | 0.0018215 | 0.0 | 0.02 Other | | 0.9055 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 Neighbor list builds = 48 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 : 11788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11788 -185.55796 -185.55796 -3.3123386 18.570219 -13.608802 -14.898432 -185.55796 0 11800 -185.55799 -185.55799 1.1782269 -3.2400606 2.1800958 4.5946454 -185.55799 0 11900 -185.55801 -185.55801 0.2510729 0.32077039 0.062205632 0.37024267 -185.55801 0 12000 -185.55801 -185.55801 0.012291288 0.012519518 0.035762555 -0.011408209 -185.55801 0 12100 -185.55801 -185.55801 0.075010602 0.14310343 0.05143618 0.030492194 -185.55801 0 12200 -185.55801 -185.55801 0.065017238 0.10027181 0.10211436 -0.0073344553 -185.55801 0 12300 -185.55801 -185.55801 0.019863253 -0.0010274044 0.014919248 0.045697917 -185.55801 0 12400 -185.55801 -185.55801 0.0057399942 0.0033968083 0.00432792 0.0094952542 -185.55801 0 12500 -185.55801 -185.55801 0.00018489359 -0.0058804922 -0.0032867001 0.009721873 -185.55801 0 12581 -185.55801 -185.55801 -0.0011180089 -0.0014711215 -0.0011359576 -0.00074694768 -185.55801 0 Loop time of 10.1785 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.557958461 -185.558008441 -185.558008441 Force two-norm initial, final = 0.115102 8.36027e-06 Force max component initial, final = 0.077432 6.1333e-06 Final line search alpha, max atom move = 1 6.1333e-06 Iterations, force evaluations = 793 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1609 | 9.1609 | 9.1609 | 0.0 | 90.00 Neigh | 0.11502 | 0.11502 | 0.11502 | 0.0 | 1.13 Comm | 0.17361 | 0.17361 | 0.17361 | 0.0 | 1.71 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.02 Other | | 0.727 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12581 -185.57368 -185.57368 -19.655584 7.7413868 -25.924358 -40.78378 -185.57368 0 12600 -185.57383 -185.57383 6.8122701 13.291371 -5.7323017 12.877741 -185.57383 0 12700 -185.57389 -185.57389 -0.61454754 -0.91694932 -0.43908206 -0.48761125 -185.57389 0 12800 -185.57389 -185.57389 0.05735473 -0.23275926 0.025304781 0.37951867 -185.57389 0 12900 -185.57389 -185.57389 -0.12464341 -0.12151674 0.11687612 -0.36928961 -185.57389 0 13000 -185.57389 -185.57389 0.15366303 0.23307576 0.047564919 0.18034842 -185.57389 0 13100 -185.57389 -185.57389 0.0029478604 0.002230189 0.00083508723 0.0057783051 -185.57389 0 13200 -185.57389 -185.57389 -0.00020106858 0.0031637914 -0.00015222573 -0.0036147714 -185.57389 0 13299 -185.57389 -185.57389 -2.5032435e-06 -2.7178766e-06 -2.6694373e-06 -2.1224166e-06 -185.57389 0 Loop time of 9.37801 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.573683699 -185.573890065 -185.573890065 Force two-norm initial, final = 0.205492 5.86603e-08 Force max component initial, final = 0.170051 1.38534e-08 Final line search alpha, max atom move = 0.5 6.92669e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3723 | 8.3723 | 8.3723 | 0.0 | 89.28 Neigh | 0.33068 | 0.33068 | 0.33068 | 0.0 | 3.53 Comm | 0.1556 | 0.1556 | 0.1556 | 0.0 | 1.66 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 0.02 Other | | 0.5177 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 13299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13299 -185.59445 -185.59445 9.0027763 61.3984 -30.518769 -3.8713015 -185.59445 0 13300 -185.59451 -185.59451 -10.477424 -9.2097394 -16.032253 -6.1902799 -185.59451 0 13400 -185.59463 -185.59463 -1.0748027 -2.7851764 -0.61319907 0.17396753 -185.59463 0 13500 -185.59463 -185.59463 0.0041643399 -0.018159364 -0.15669839 0.18735078 -185.59463 0 13600 -185.59464 -185.59464 -0.15065195 -0.24841704 -0.20436454 0.00082571972 -185.59464 0 13700 -185.59464 -185.59464 0.028972064 0.014986322 -0.021584028 0.093513897 -185.59464 0 13800 -185.59464 -185.59464 -0.10591824 -0.22205645 0.14768071 -0.24337897 -185.59464 0 13900 -185.59464 -185.59464 0.10030091 0.0096453909 0.12705302 0.16420432 -185.59464 0 14000 -185.59464 -185.59464 -0.020394354 -0.042108843 -0.0393978 0.020323581 -185.59464 0 14100 -185.59464 -185.59464 -0.0072358716 -0.0039812088 -0.0083561687 -0.0093702374 -185.59464 0 14162 -185.59464 -185.59464 -0.0016451427 -0.0035237316 0.00053942727 -0.0019511237 -185.59464 0 Loop time of 11.1066 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.594450927 -185.594637004 -185.594637004 Force two-norm initial, final = 0.287316 1.70907e-05 Force max component initial, final = 0.255962 1.46861e-05 Final line search alpha, max atom move = 1 1.46861e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8311 | 9.8311 | 9.8311 | 0.0 | 88.52 Neigh | 0.1732 | 0.1732 | 0.1732 | 0.0 | 1.56 Comm | 0.34897 | 0.34897 | 0.34897 | 0.0 | 3.14 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.02 Other | | 0.7513 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14162 -185.61711 -185.61711 -7.8937437 51.556474 -39.19005 -36.047655 -185.61711 0 14200 -185.61737 -185.61737 -0.54976929 -0.83104816 -1.1542424 0.33598268 -185.61737 0 14300 -185.61739 -185.61739 0.12043384 1.0694133 -0.086556501 -0.62155523 -185.61739 0 14400 -185.61739 -185.61739 0.0015737198 0.018946079 -0.013372472 -0.00085244698 -185.61739 0 14500 -185.61739 -185.61739 -0.10084111 -0.038858036 -0.059126188 -0.20453909 -185.61739 0 14600 -185.61739 -185.61739 -0.0017919594 -0.0047963734 0.0007783282 -0.0013578331 -185.61739 0 14700 -185.61739 -185.61739 -8.3592767e-05 6.9538895e-06 8.7101935e-05 -0.00034483412 -185.61739 0 14800 -185.61739 -185.61739 -1.2740074e-06 -7.8528597e-06 2.8290574e-06 1.20178e-06 -185.61739 0 14900 -185.61739 -185.61739 -1.6854952e-07 -8.4605469e-08 -2.7190318e-07 -1.4913991e-07 -185.61739 0 15000 -185.61739 -185.61739 -1.227923e-08 -1.9747139e-08 2.0944007e-10 -1.7299989e-08 -185.61739 0 15100 -185.61739 -185.61739 1.4960863e-10 -5.0099697e-10 2.2792785e-09 -1.3294556e-09 -185.61739 0 15200 -185.61739 -185.61739 -2.6000609e-09 -2.0025031e-09 -3.2219155e-09 -2.5757642e-09 -185.61739 0 15300 -185.61739 -185.61739 2.4213457e-10 -1.1216371e-10 -1.6191881e-09 2.4577555e-09 -185.61739 0 15381 -185.61739 -185.61739 2.2898816e-10 1.5654159e-10 2.4295561e-10 2.8746729e-10 -185.61739 0 Loop time of 15.83 on 1 procs for 1219 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.617106508 -185.617390431 -185.617390431 Force two-norm initial, final = 0.310424 2.32586e-12 Force max component initial, final = 0.214948 1.1986e-12 Final line search alpha, max atom move = 1 1.1986e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.974 | 13.974 | 13.974 | 0.0 | 88.27 Neigh | 0.39703 | 0.39703 | 0.39703 | 0.0 | 2.51 Comm | 0.43585 | 0.43585 | 0.43585 | 0.0 | 2.75 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0025127 | 0.0025127 | 0.0025127 | 0.0 | 0.02 Other | | 1.02 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22553 ave 22553 max 22553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22553 Ave neighs/atom = 194.422 Neighbor list builds = 90 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 : 15381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15381 -185.63879 -185.63879 4.7382648 66.144695 -44.717544 -7.2123568 -185.63879 0 15400 -185.63899 -185.63899 3.9196326 -3.1048398 7.1743202 7.6894175 -185.63899 0 15500 -185.63902 -185.63902 -2.3235754 -0.38515497 -3.492005 -3.0935662 -185.63902 0 15600 -185.63902 -185.63902 0.55088464 0.066017976 -0.29356888 1.8802048 -185.63902 0 15700 -185.63902 -185.63902 0.06386074 0.1644559 0.2643843 -0.23725798 -185.63902 0 15800 -185.63902 -185.63902 0.016607302 0.0082302091 0.034974525 0.0066171713 -185.63902 0 15900 -185.63902 -185.63902 -0.00052715272 -0.0007996605 0.00013368316 -0.00091548083 -185.63902 0 16000 -185.63902 -185.63902 -3.0116854e-05 -5.5193766e-06 -0.00014657326 6.1742079e-05 -185.63902 0 16100 -185.63902 -185.63902 1.6328708e-09 1.6880912e-06 -1.1584851e-06 -5.2470745e-07 -185.63902 0 16153 -185.63902 -185.63902 -4.1846997e-08 -3.1908658e-08 -5.1988728e-08 -4.1643606e-08 -185.63902 0 Loop time of 10.3881 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 = -185.638788326 -185.639024976 -185.639024976 Force two-norm initial, final = 0.335246 3.16712e-10 Force max component initial, final = 0.27575 2.1681e-10 Final line search alpha, max atom move = 1 2.1681e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9718 | 8.9718 | 8.9718 | 0.0 | 86.37 Neigh | 0.63625 | 0.63625 | 0.63625 | 0.0 | 6.12 Comm | 0.17426 | 0.17426 | 0.17426 | 0.0 | 1.68 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.21 Other | | 0.5836 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 Neighbor list builds = 125 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 : 16153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16153 -185.65592 -185.65592 -5.8821576 60.827239 -50.799136 -27.674576 -185.65592 0 16200 -185.65612 -185.65612 -1.1891913 0.50573712 1.1971254 -5.2704364 -185.65612 0 16300 -185.65613 -185.65613 0.05481941 0.10936123 0.057628524 -0.0025315268 -185.65613 0 16400 -185.65614 -185.65614 0.081181635 -0.076579215 0.22062378 0.099500334 -185.65614 0 16500 -185.65614 -185.65614 0.00057510138 0.0037429552 -0.0027774379 0.00075978678 -185.65614 0 16600 -185.65614 -185.65614 -2.0916294e-05 0.00022275857 -0.00030927372 2.3766268e-05 -185.65614 0 Loop time of 6.03488 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.655915132 -185.656135171 -185.656135171 Force two-norm initial, final = 0.350682 3.11301e-06 Force max component initial, final = 0.253591 1.28972e-06 Final line search alpha, max atom move = 1 1.28972e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1508 | 5.1508 | 5.1508 | 0.0 | 85.35 Neigh | 0.25774 | 0.25774 | 0.25774 | 0.0 | 4.27 Comm | 0.20393 | 0.20393 | 0.20393 | 0.0 | 3.38 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.021326 | 0.021326 | 0.021326 | 0.0 | 0.35 Other | | 0.4009 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 Neighbor list builds = 80 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 : 16600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16600 -185.66466 -185.66466 -2.9258473 59.482059 -54.234746 -14.024855 -185.66466 0 16700 -185.66478 -185.66478 0.43341139 0.62217103 0.42951736 0.24854577 -185.66478 0 16800 -185.66478 -185.66478 -0.13306512 -0.20392381 0.022725729 -0.21799728 -185.66478 0 16900 -185.66478 -185.66478 -0.0076932368 -0.13199334 0.12567749 -0.016763863 -185.66478 0 17000 -185.66478 -185.66478 -0.0039189802 0.14105269 -0.17766603 0.024856399 -185.66478 0 17100 -185.66478 -185.66478 0.010284126 -0.018344747 0.025970217 0.023226908 -185.66478 0 17200 -185.66478 -185.66478 0.0017979069 -0.019544293 0.020011976 0.0049260375 -185.66478 0 17300 -185.66478 -185.66478 0.0069847331 0.0038052401 0.0036505632 0.013498396 -185.66478 0 17400 -185.66478 -185.66478 -0.00013845256 -0.00043655857 0.00013980833 -0.00011860744 -185.66478 0 17404 -185.66478 -185.66478 -1.6298394e-05 1.1691712e-05 -4.2048424e-05 -1.8538469e-05 -185.66478 0 Loop time of 10.2322 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 = -185.664657576 -185.664784152 -185.664784152 Force two-norm initial, final = 0.340841 2.65713e-07 Force max component initial, final = 0.247971 1.7535e-07 Final line search alpha, max atom move = 1 1.7535e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1272 | 9.1272 | 9.1272 | 0.0 | 89.20 Neigh | 0.11494 | 0.11494 | 0.11494 | 0.0 | 1.12 Comm | 0.30301 | 0.30301 | 0.30301 | 0.0 | 2.96 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.02 Other | | 0.6852 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 17404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17404 -185.66152 -185.66152 1.1215112 53.616285 -55.635462 5.3837104 -185.66152 0 17500 -185.66161 -185.66161 0.03782255 -0.092518542 0.066183671 0.13980252 -185.66161 0 17600 -185.66161 -185.66161 0.14739932 0.17566411 0.1324897 0.13404416 -185.66161 0 17700 -185.66161 -185.66161 0.015652679 -0.068476358 0.072515817 0.042918577 -185.66161 0 17800 -185.66161 -185.66161 -0.0015157366 0.00065520007 -0.00081600335 -0.0043864066 -185.66161 0 17900 -185.66161 -185.66161 -0.0019786288 -0.0013081285 0.0022903377 -0.0069180955 -185.66161 0 18000 -185.66161 -185.66161 0.00077183997 0.0079161494 -0.0046838422 -0.00091678734 -185.66161 0 18100 -185.66161 -185.66161 0.00052191894 0.00056771766 0.00054593837 0.00045210078 -185.66161 0 18174 -185.66161 -185.66161 -3.2763248e-07 -9.0294878e-07 -1.1177907e-06 1.037842e-06 -185.66161 0 Loop time of 9.74896 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.661521079 -185.661613575 -185.661613575 Force two-norm initial, final = 0.322953 4.08444e-08 Force max component initial, final = 0.231929 8.8976e-09 Final line search alpha, max atom move = 1 8.8976e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9492 | 8.9492 | 8.9492 | 0.0 | 91.80 Neigh | 0.046029 | 0.046029 | 0.046029 | 0.0 | 0.47 Comm | 0.1578 | 0.1578 | 0.1578 | 0.0 | 1.62 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.02 Other | | 0.594 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 18174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18174 -185.64383 -185.64383 6.0399489 43.450889 -54.870512 29.53947 -185.64383 0 18200 -185.64403 -185.64403 4.9131539 -0.28695844 5.8925706 9.1338495 -185.64403 0 18300 -185.64405 -185.64405 0.12092418 0.22545283 0.68440287 -0.54708317 -185.64405 0 18400 -185.64405 -185.64405 -0.036899424 -0.044321847 -0.0026431692 -0.063733257 -185.64405 0 18500 -185.64405 -185.64405 0.0031948758 0.015309293 -0.00016261317 -0.0055620529 -185.64405 0 18600 -185.64405 -185.64405 0.0016781769 0.0063976937 0.0020270367 -0.0033901997 -185.64405 0 18617 -185.64405 -185.64405 0.00030210467 0.0030994887 0.0037357486 -0.0059289232 -185.64405 0 Loop time of 5.87185 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.643825981 -185.644053614 -185.644053614 Force two-norm initial, final = 0.317676 3.62102e-05 Force max component initial, final = 0.228743 2.47144e-05 Final line search alpha, max atom move = 1 2.47144e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1203 | 5.1203 | 5.1203 | 0.0 | 87.20 Neigh | 0.13931 | 0.13931 | 0.13931 | 0.0 | 2.37 Comm | 0.14474 | 0.14474 | 0.14474 | 0.0 | 2.46 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.021364 | 0.021364 | 0.021364 | 0.0 | 0.36 Other | | 0.446 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18617 -185.61025 -185.61025 11.44196 29.792514 -52.031797 56.565163 -185.61025 0 18700 -185.61084 -185.61084 -0.10210312 1.3045807 -0.11560233 -1.4952878 -185.61084 0 18800 -185.61086 -185.61086 0.15162172 -0.084590269 0.21736489 0.32209054 -185.61086 0 18900 -185.61086 -185.61086 0.15391938 0.12105623 0.23277882 0.10792309 -185.61086 0 19000 -185.61086 -185.61086 0.0437709 0.0064025156 0.058508403 0.06640178 -185.61086 0 19100 -185.61086 -185.61086 0.0048448426 0.016820121 0.0079837925 -0.010269386 -185.61086 0 19200 -185.61086 -185.61086 0.015904451 -0.0074511695 0.028236496 0.026928025 -185.61086 0 19300 -185.61086 -185.61086 0.027954022 0.04397688 0.019324234 0.020560954 -185.61086 0 19400 -185.61086 -185.61086 -2.3936511e-05 7.7613836e-05 0.00030745886 -0.00045688223 -185.61086 0 19500 -185.61086 -185.61086 1.2455963e-06 1.0121186e-05 1.7404419e-07 -6.558441e-06 -185.61086 0 19600 -185.61086 -185.61086 -1.7325148e-07 -1.5483376e-07 -1.9200998e-07 -1.7291069e-07 -185.61086 0 19700 -185.61086 -185.61086 1.3775313e-08 2.3964009e-08 2.3970562e-09 1.4964873e-08 -185.61086 0 19800 -185.61086 -185.61086 -5.7478241e-10 -1.4382814e-09 -1.5706773e-10 -1.2899804e-10 -185.61086 0 19900 -185.61086 -185.61086 2.7484391e-09 4.4037447e-09 3.4368563e-09 4.0471633e-10 -185.61086 0 19905 -185.61086 -185.61086 -5.0798265e-09 -5.5630439e-09 -4.6774405e-09 -4.9989951e-09 -185.61086 0 Loop time of 16.6917 on 1 procs for 1288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.610248501 -185.610858981 -185.610858981 Force two-norm initial, final = 0.34679 3.77252e-11 Force max component initial, final = 0.235819 2.31906e-11 Final line search alpha, max atom move = 1 2.31906e-11 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.524 | 14.524 | 14.524 | 0.0 | 87.01 Neigh | 0.61812 | 0.61812 | 0.61812 | 0.0 | 3.70 Comm | 0.43457 | 0.43457 | 0.43457 | 0.0 | 2.60 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.0026791 | 0.0026791 | 0.0026791 | 0.0 | 0.02 Other | | 1.112 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19905 -185.56118 -185.56118 16.822223 13.991936 -47.480412 83.955146 -185.56118 0 20000 -185.56235 -185.56235 -0.86845863 -3.8071127 -3.1424339 4.3441707 -185.56235 0 20100 -185.56239 -185.56239 -1.1768663 -2.1971932 -2.2282894 0.89488361 -185.56239 0 20200 -185.56241 -185.56241 -1.027101 -1.8563026 -2.0643298 0.8393292 -185.56241 0 20300 -185.56241 -185.56241 -0.09863072 0.34181151 -0.41563005 -0.22207362 -185.56241 0 20400 -185.56242 -185.56242 -0.0065246497 -0.0076195313 -0.0020317609 -0.0099226568 -185.56242 0 20500 -185.56242 -185.56242 -0.0037970896 0.0024877185 -0.005965025 -0.0079139624 -185.56242 0 20596 -185.56242 -185.56242 -0.0025542241 -0.0059997668 -0.00029327726 -0.0013696282 -185.56242 0 Loop time of 11.055 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.561184403 -185.562415141 -185.562415141 Force two-norm initial, final = 0.412081 3.19661e-05 Force max component initial, final = 0.350041 2.50176e-05 Final line search alpha, max atom move = 1 2.50176e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9037 | 7.9037 | 7.9037 | 0.0 | 71.49 Neigh | 2.1489 | 2.1489 | 2.1489 | 0.0 | 19.44 Comm | 0.36137 | 0.36137 | 0.36137 | 0.0 | 3.27 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.20 Other | | 0.619 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 473 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20596 -185.49872 -185.49872 13.528678 -5.0395069 -44.790318 90.415859 -185.49872 0 20600 -185.49969 -185.49969 -29.709778 -136.23933 48.19479 -1.0847942 -185.49969 0 20700 -185.50058 -185.50058 -3.4489942 -5.6417668 -5.9905209 1.2853051 -185.50058 0 20800 -185.50065 -185.50065 -3.2062743 -3.733929 -4.734076 -1.1508179 -185.50065 0 20900 -185.50067 -185.50067 -2.2272859 -3.1051353 -2.7551355 -0.82158701 -185.50067 0 21000 -185.50068 -185.50068 -0.26349875 -0.43130324 -0.5016085 0.1424155 -185.50068 0 21100 -185.50068 -185.50068 -0.034550277 -0.10092492 0.00876557 -0.011491475 -185.50068 0 21200 -185.50068 -185.50068 0.0095771609 -0.0021795312 0.019331426 0.011579587 -185.50068 0 21300 -185.50068 -185.50068 0.0004272773 0.01513411 -0.011039484 -0.0028127932 -185.50068 0 21345 -185.50068 -185.50068 1.1783378e-05 4.9878915e-05 -2.7445467e-05 1.2916687e-05 -185.50068 0 Loop time of 12.2689 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.498716242 -185.500678582 -185.500678582 Force two-norm initial, final = 0.429869 1.31162e-06 Force max component initial, final = 0.377032 2.27081e-07 Final line search alpha, max atom move = 0.5 1.13541e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6034 | 8.6034 | 8.6034 | 0.0 | 70.12 Neigh | 2.763 | 2.763 | 2.763 | 0.0 | 22.52 Comm | 0.31427 | 0.31427 | 0.31427 | 0.0 | 2.56 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.01 Other | | 0.5863 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22501 ave 22501 max 22501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22501 Ave neighs/atom = 193.974 Neighbor list builds = 580 Dangerous builds = 522 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21345 -185.42632 -185.42632 13.213094 -21.162403 -40.074827 100.87651 -185.42632 0 21400 -185.42858 -185.42858 -2.4147206 -3.5619363 -4.3358918 0.65366619 -185.42858 0 21500 -185.42874 -185.42874 -2.1763369 -2.6038001 -4.1337062 0.20849554 -185.42874 0 21600 -185.42876 -185.42876 -2.4469875 -3.24996 -3.1389457 -0.95205672 -185.42876 0 21700 -185.42878 -185.42878 0.051501737 0.1053528 -0.66832192 0.71747433 -185.42878 0 21800 -185.42878 -185.42878 0.10073438 -0.01706358 0.064459085 0.25480763 -185.42878 0 21900 -185.42878 -185.42878 4.1925422e-05 0.005984541 -0.00086529994 -0.0049934648 -185.42878 0 22000 -185.42878 -185.42878 -4.7884641e-05 -0.00067125753 2.7196087e-07 0.00052733165 -185.42878 0 22049 -185.42878 -185.42878 -1.0837242e-06 -3.2415227e-05 7.8327724e-06 2.1331282e-05 -185.42878 0 Loop time of 11.0234 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.426324967 -185.428776473 -185.428776473 Force two-norm initial, final = 0.47215 1.92546e-07 Force max component initial, final = 0.420733 1.35247e-07 Final line search alpha, max atom move = 1 1.35247e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9617 | 7.9617 | 7.9617 | 0.0 | 72.23 Neigh | 1.8805 | 1.8805 | 1.8805 | 0.0 | 17.06 Comm | 0.4657 | 0.4657 | 0.4657 | 0.0 | 4.22 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.042164 | 0.042164 | 0.042164 | 0.0 | 0.38 Other | | 0.6731 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22477 ave 22477 max 22477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22477 Ave neighs/atom = 193.767 Neighbor list builds = 441 Dangerous builds = 354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22049 -185.34795 -185.34795 23.690341 -18.254301 -27.192779 116.5181 -185.34795 0 22100 -185.35053 -185.35053 -13.440331 -17.51367 -19.715365 -3.0919593 -185.35053 0 22200 -185.35069 -185.35069 -5.0179541 -2.8118915 -2.2022881 -10.039683 -185.35069 0 22300 -185.35079 -185.35079 -1.3288447 -5.3941327 -5.575282 6.9828805 -185.35079 0 22400 -185.35082 -185.35082 -0.029837926 0.083384177 -8.3877115e-05 -0.17281408 -185.35082 0 22500 -185.35083 -185.35083 -0.09611767 0.14468345 -0.058828489 -0.37420797 -185.35083 0 22600 -185.35083 -185.35083 0.0023783788 -0.024846986 0.015962871 0.016019252 -185.35083 0 22700 -185.35083 -185.35083 0.10024347 0.21380023 0.028867478 0.058062718 -185.35083 0 22800 -185.35083 -185.35083 0.029491811 0.028841818 0.031790347 0.027843269 -185.35083 0 22900 -185.35083 -185.35083 1.1840857e-05 4.9285812e-05 8.0649549e-05 -9.4412791e-05 -185.35083 0 23000 -185.35083 -185.35083 4.1299776e-07 1.4859713e-05 -1.0299799e-05 -3.3209204e-06 -185.35083 0 23100 -185.35083 -185.35083 2.7242967e-08 1.0277124e-08 3.4746976e-08 3.6704799e-08 -185.35083 0 23200 -185.35083 -185.35083 2.1031107e-09 2.8598967e-09 -7.6082688e-10 4.2102624e-09 -185.35083 0 23300 -185.35083 -185.35083 2.1793027e-10 2.208307e-10 1.7819104e-10 2.5476908e-10 -185.35083 0 23304 -185.35083 -185.35083 2.1600629e-10 1.2894997e-10 1.5622492e-10 3.6284398e-10 -185.35083 0 Loop time of 18.2567 on 1 procs for 1255 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.347948688 -185.350825357 -185.350825357 Force two-norm initial, final = 0.51731 3.36169e-12 Force max component initial, final = 0.486083 1.5134e-12 Final line search alpha, max atom move = 1 1.5134e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.668 | 14.668 | 14.668 | 0.0 | 80.34 Neigh | 2.1422 | 2.1422 | 2.1422 | 0.0 | 11.73 Comm | 0.50184 | 0.50184 | 0.50184 | 0.0 | 2.75 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.018936 | 0.018936 | 0.018936 | 0.0 | 0.10 Other | | 0.9257 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22461 ave 22461 max 22461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22461 Ave neighs/atom = 193.629 Neighbor list builds = 496 Dangerous builds = 429 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23304 -185.26803 -185.26803 28.549576 -39.407712 -23.999897 149.05634 -185.26803 0 23400 -185.27125 -185.27125 -1.2741882 2.5668899 1.4054104 -7.7948648 -185.27125 0 23500 -185.27133 -185.27133 -4.6266439 -4.5347639 -4.2466129 -5.098555 -185.27133 0 23600 -185.27141 -185.27141 -2.1683288 -3.4894118 -3.5833445 0.56776995 -185.27141 0 23700 -185.27148 -185.27148 -1.0320735 -1.0969268 -0.98089346 -1.0184001 -185.27148 0 23800 -185.27149 -185.27149 -0.14718401 0.54045495 -0.31987023 -0.66213676 -185.27149 0 23900 -185.27149 -185.27149 -0.18678309 -0.47997973 -0.15104291 0.070673358 -185.27149 0 24000 -185.27149 -185.27149 0.20113746 0.092922868 0.24514445 0.26534506 -185.27149 0 24100 -185.2715 -185.2715 0.055571241 0.024207821 0.10276485 0.039741057 -185.2715 0 24200 -185.2715 -185.2715 0.035823357 0.083306611 0.014967554 0.0091959047 -185.2715 0 24300 -185.2715 -185.2715 0.010854333 0.00544896 0.017662938 0.0094511011 -185.2715 0 24400 -185.2715 -185.2715 -0.0013916387 0.0059326562 -4.3039449e-05 -0.010064533 -185.2715 0 24500 -185.2715 -185.2715 -2.9862599e-07 -3.2714692e-05 2.1777483e-05 1.0041331e-05 -185.2715 0 24600 -185.2715 -185.2715 -1.3937941e-08 -9.1566683e-08 5.1530368e-07 -4.6555082e-07 -185.2715 0 24700 -185.2715 -185.2715 7.7175837e-08 3.4246213e-07 4.3240548e-07 -5.433401e-07 -185.2715 0 24800 -185.2715 -185.2715 -7.3142057e-09 -3.7790096e-09 -8.5232603e-09 -9.640347e-09 -185.2715 0 24900 -185.2715 -185.2715 9.7102243e-10 4.19127e-09 -1.9555659e-09 6.7736318e-10 -185.2715 0 24949 -185.2715 -185.2715 1.0010985e-09 3.2938421e-09 1.9866943e-09 -2.2772408e-09 -185.2715 0 Loop time of 23.4704 on 1 procs for 1645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.268033215 -185.271496505 -185.271496505 Force two-norm initial, final = 0.661608 2.11201e-11 Force max component initial, final = 0.622029 1.37542e-11 Final line search alpha, max atom move = 1 1.37542e-11 Iterations, force evaluations = 1645 3290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.415 | 19.415 | 19.415 | 0.0 | 82.72 Neigh | 1.9527 | 1.9527 | 1.9527 | 0.0 | 8.32 Comm | 0.86206 | 0.86206 | 0.86206 | 0.0 | 3.67 Output | 0.021024 | 0.021024 | 0.021024 | 0.0 | 0.09 Modify | 0.023821 | 0.023821 | 0.023821 | 0.0 | 0.10 Other | | 1.196 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22421 ave 22421 max 22421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22421 Ave neighs/atom = 193.284 Neighbor list builds = 566 Dangerous builds = 441 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24949 -185.19098 -185.19098 23.871342 -35.263596 -20.377765 127.25539 -185.19098 0 25000 -185.19405 -185.19405 -4.8269707 -6.3077172 -3.9991818 -4.174013 -185.19405 0 25100 -185.19427 -185.19427 3.4296559 5.7296547 5.6103445 -1.0510314 -185.19427 0 25200 -185.1944 -185.1944 -2.0389741 -4.9204712 2.3032018 -3.499653 -185.1944 0 25300 -185.19444 -185.19444 -0.60349758 -0.35677127 -0.27600785 -1.1777136 -185.19444 0 25400 -185.19445 -185.19445 -0.0035961335 0.45310101 -0.20347193 -0.26041748 -185.19445 0 25500 -185.19445 -185.19445 0.21102972 0.20176672 0.37114036 0.060182084 -185.19445 0 25600 -185.19445 -185.19445 0.0095248747 -0.011755305 0.010452698 0.029877231 -185.19445 0 25700 -185.19445 -185.19445 -0.00013490849 -0.0017675767 0.0030366217 -0.0016737705 -185.19445 0 25774 -185.19445 -185.19445 -7.6790107e-08 2.6932989e-07 -7.4226843e-07 2.4256822e-07 -185.19445 0 Loop time of 12.6926 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 = -185.190976383 -185.194449086 -185.194449086 Force two-norm initial, final = 0.569389 2.80124e-08 Force max component initial, final = 0.531255 5.84677e-09 Final line search alpha, max atom move = 1 5.84677e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9641 | 8.9641 | 8.9641 | 0.0 | 70.62 Neigh | 2.5807 | 2.5807 | 2.5807 | 0.0 | 20.33 Comm | 0.38892 | 0.38892 | 0.38892 | 0.0 | 3.06 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.01 Other | | 0.7569 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22397 ave 22397 max 22397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22397 Ave neighs/atom = 193.078 Neighbor list builds = 476 Dangerous builds = 400 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25774 -185.11984 -185.11984 21.897191 -36.747783 -16.066069 118.50542 -185.11984 0 25800 -185.12223 -185.12223 10.542095 28.099512 -14.266634 17.793407 -185.12223 0 25900 -185.12246 -185.12246 -1.3322534 -4.7999001 0.38771863 0.41542141 -185.12246 0 26000 -185.12249 -185.12249 -2.2210295 -5.7345127 -3.7666506 2.8380748 -185.12249 0 26100 -185.1225 -185.1225 0.022233174 -0.25894965 0.20245816 0.12319101 -185.1225 0 26200 -185.1225 -185.1225 0.11889391 0.34240828 0.12591654 -0.1116431 -185.1225 0 26300 -185.1225 -185.1225 0.25980501 0.26048409 0.20811488 0.31081606 -185.1225 0 26400 -185.1225 -185.1225 -0.041301332 -0.0139266 -0.10855995 -0.0014174479 -185.1225 0 26500 -185.1225 -185.1225 0.014008884 0.072373872 -0.02900317 -0.0013440496 -185.1225 0 26600 -185.1225 -185.1225 -0.00037022676 -0.0043285829 0.0034591336 -0.00024123094 -185.1225 0 26632 -185.1225 -185.1225 -4.5851469e-05 -0.00091528738 -0.00025015141 0.0010278844 -185.1225 0 Loop time of 11.8589 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.119835507 -185.122499792 -185.122499792 Force two-norm initial, final = 0.533468 5.88909e-06 Force max component initial, final = 0.494952 4.29245e-06 Final line search alpha, max atom move = 1 4.29245e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7038 | 9.7038 | 9.7038 | 0.0 | 81.83 Neigh | 1.0064 | 1.0064 | 1.0064 | 0.0 | 8.49 Comm | 0.35729 | 0.35729 | 0.35729 | 0.0 | 3.01 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.02 Other | | 0.7893 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22397 ave 22397 max 22397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22397 Ave neighs/atom = 193.078 Neighbor list builds = 216 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 : 26632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26632 -185.05444 -185.05444 11.801628 -60.668983 -13.072185 109.14605 -185.05444 0 26700 -185.05646 -185.05646 0.25476283 0.55082102 1.8805002 -1.6670327 -185.05646 0 26800 -185.05656 -185.05656 2.5975444 4.5665266 2.0758515 1.1502552 -185.05656 0 26900 -185.05658 -185.05658 -0.61558826 -0.14483986 0.53337973 -2.2353047 -185.05658 0 27000 -185.05659 -185.05659 -0.18868976 -0.25417726 -0.14891741 -0.1629746 -185.05659 0 27100 -185.05659 -185.05659 -0.0052050392 0.080240752 -0.041892179 -0.05396369 -185.05659 0 27200 -185.05659 -185.05659 -0.051377074 0.006705653 -0.13121941 -0.029617468 -185.05659 0 27300 -185.05659 -185.05659 0.035869939 0.016615672 0.047437945 0.0435562 -185.05659 0 27400 -185.05659 -185.05659 -0.011847948 -0.057189193 0.015621323 0.006024027 -185.05659 0 27500 -185.05659 -185.05659 -0.00062787164 -0.0022212915 0.00039244057 -5.4763997e-05 -185.05659 0 27533 -185.05659 -185.05659 -0.0036731606 -0.0027640293 -0.0034537036 -0.0048017489 -185.05659 0 Loop time of 12.7695 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 = -185.054439608 -185.056586689 -185.056586689 Force two-norm initial, final = 0.533433 2.72928e-05 Force max component initial, final = 0.455985 2.00573e-05 Final line search alpha, max atom move = 1 2.00573e-05 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.341 | 10.341 | 10.341 | 0.0 | 80.98 Neigh | 1.4798 | 1.4798 | 1.4798 | 0.0 | 11.59 Comm | 0.28701 | 0.28701 | 0.28701 | 0.0 | 2.25 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 0.01 Other | | 0.6598 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22405 ave 22405 max 22405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22405 Ave neighs/atom = 193.147 Neighbor list builds = 306 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27533 -184.99739 -184.99739 0.75976295 -58.78973 -12.893458 73.962478 -184.99739 0 27600 -184.99888 -184.99888 3.5500323 9.3979886 1.7303721 -0.47826378 -184.99888 0 27700 -184.99892 -184.99892 0.0039027277 0.095853722 0.15231768 -0.23646322 -184.99892 0 27800 -184.99892 -184.99892 0.0075505363 0.023734834 0.0059251231 -0.0070083479 -184.99892 0 27900 -184.99892 -184.99892 -0.15453782 -0.16936314 -0.15950498 -0.13474535 -184.99892 0 28000 -184.99892 -184.99892 -0.1071428 -0.14782624 -0.1236414 -0.049960771 -184.99892 0 28100 -184.99892 -184.99892 -0.0070242162 -0.012897132 -0.0049782898 -0.0031972269 -184.99892 0 28156 -184.99892 -184.99892 0.00042192018 0.00047075534 -0.00024408918 0.0010390944 -184.99892 0 Loop time of 8.40946 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.997390485 -184.998920712 -184.998920712 Force two-norm initial, final = 0.406787 6.1397e-06 Force max component initial, final = 0.309076 4.34141e-06 Final line search alpha, max atom move = 1 4.34141e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2136 | 7.2136 | 7.2136 | 0.0 | 85.78 Neigh | 0.41822 | 0.41822 | 0.41822 | 0.0 | 4.97 Comm | 0.29296 | 0.29296 | 0.29296 | 0.0 | 3.48 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.02 Other | | 0.4831 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22397 ave 22397 max 22397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22397 Ave neighs/atom = 193.078 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28156 -184.9498 -184.9498 1.3611885 -52.241167 -8.7522009 65.076933 -184.9498 0 28200 -184.95071 -184.95071 1.3143457 -1.0002953 6.4149661 -1.4716336 -184.95071 0 28300 -184.95078 -184.95078 0.56628626 1.5938877 1.9084124 -1.8034413 -184.95078 0 28400 -184.95079 -184.95079 -0.050958792 -0.34476269 -0.34538656 0.53727287 -184.95079 0 28500 -184.95079 -184.95079 -0.39305826 0.24733587 -0.89113241 -0.53537825 -184.95079 0 28600 -184.95079 -184.95079 0.060271865 0.16210227 0.15312521 -0.13441188 -184.95079 0 28700 -184.95079 -184.95079 0.0019864353 -0.011585828 0.012976993 0.0045681409 -184.95079 0 28800 -184.95079 -184.95079 -0.0086964306 0.03398052 -0.028167894 -0.031901918 -184.95079 0 28900 -184.95079 -184.95079 -0.00055470599 -0.0004021663 -0.00040562036 -0.00085633131 -184.95079 0 29000 -184.95079 -184.95079 -1.756057e-08 3.4831573e-07 3.112222e-06 -3.5132194e-06 -184.95079 0 29100 -184.95079 -184.95079 4.5832399e-10 -1.6883336e-09 -1.4725518e-09 4.5358574e-09 -184.95079 0 29123 -184.95079 -184.95079 9.7139804e-10 -5.8954381e-10 4.1166604e-10 3.0920719e-09 -184.95079 0 Loop time of 12.6882 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 = -184.94979676 -184.950792379 -184.950792379 Force two-norm initial, final = 0.357046 3.08558e-11 Force max component initial, final = 0.271979 1.29209e-11 Final line search alpha, max atom move = 1 1.29209e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.144 | 11.144 | 11.144 | 0.0 | 87.83 Neigh | 0.49262 | 0.49262 | 0.49262 | 0.0 | 3.88 Comm | 0.3304 | 0.3304 | 0.3304 | 0.0 | 2.60 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.018345 | 0.018345 | 0.018345 | 0.0 | 0.14 Other | | 0.7021 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22381 ave 22381 max 22381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22381 Ave neighs/atom = 192.94 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29123 -184.91266 -184.91266 -2.4282644 -32.754482 -25.168466 50.638155 -184.91266 0 29200 -184.9132 -184.9132 -0.17462933 -0.081349647 -0.018870563 -0.42366779 -184.9132 0 29300 -184.91321 -184.91321 0.27208122 0.44106889 0.45804181 -0.082867024 -184.91321 0 29400 -184.91321 -184.91321 0.14063615 0.16028908 0.23670658 0.024912779 -184.91321 0 29500 -184.91321 -184.91321 -0.014550116 -0.058337355 -0.023201836 0.037888841 -184.91321 0 29600 -184.91321 -184.91321 0.026837302 0.011262906 0.027758486 0.041490515 -184.91321 0 29700 -184.91321 -184.91321 0.015361395 -0.038372494 -0.10844192 0.19289859 -184.91321 0 29800 -184.91321 -184.91321 -0.010712336 -0.011458115 -0.020050759 -0.00062813344 -184.91321 0 29900 -184.91321 -184.91321 -0.00074927616 -0.00035006432 -0.00046717404 -0.0014305901 -184.91321 0 30000 -184.91321 -184.91321 -9.9943197e-05 -0.00083545864 0.00094458571 -0.00040895666 -184.91321 0 30100 -184.91321 -184.91321 -3.7664265e-06 -3.1773467e-06 7.7674528e-07 -8.8986781e-06 -184.91321 0 30200 -184.91321 -184.91321 4.5222435e-07 9.3811525e-07 -3.4452329e-07 7.6308109e-07 -184.91321 0 30279 -184.91321 -184.91321 -5.0396575e-09 -2.3415678e-08 4.233781e-10 7.8733275e-09 -184.91321 0 Loop time of 15.015 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.912658748 -184.913209452 -184.913209452 Force two-norm initial, final = 0.277849 1.03736e-10 Force max component initial, final = 0.211661 9.7886e-11 Final line search alpha, max atom move = 1 9.7886e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.232 | 13.232 | 13.232 | 0.0 | 88.12 Neigh | 0.27182 | 0.27182 | 0.27182 | 0.0 | 1.81 Comm | 0.41654 | 0.41654 | 0.41654 | 0.0 | 2.77 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0023611 | 0.0023611 | 0.0023611 | 0.0 | 0.02 Other | | 1.092 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22381 ave 22381 max 22381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22381 Ave neighs/atom = 192.94 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30279 -184.88677 -184.88677 5.5799479 -17.550223 -9.3027542 43.592821 -184.88677 0 30300 -184.88704 -184.88704 -1.210425 -3.0998475 -0.7232016 0.19177406 -184.88704 0 30400 -184.88708 -184.88708 -1.7518247 -2.7790998 -1.6874466 -0.78892762 -184.88708 0 30500 -184.88708 -184.88708 -0.19510378 -0.18631083 -0.093023673 -0.30597683 -184.88708 0 30600 -184.88708 -184.88708 -0.00098183276 0.00072765666 -0.001859584 -0.001813571 -184.88708 0 30630 -184.88708 -184.88708 -0.004734126 -0.0050627123 -0.0054936082 -0.0036460576 -184.88708 0 Loop time of 4.82818 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.886768305 -184.887080754 -184.887080754 Force two-norm initial, final = 0.203933 4.48289e-05 Force max component initial, final = 0.182215 2.29647e-05 Final line search alpha, max atom move = 1 2.29647e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8773 | 3.8773 | 3.8773 | 0.0 | 80.30 Neigh | 0.54799 | 0.54799 | 0.54799 | 0.0 | 11.35 Comm | 0.14203 | 0.14203 | 0.14203 | 0.0 | 2.94 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.02 Other | | 0.26 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22381 ave 22381 max 22381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22381 Ave neighs/atom = 192.94 Neighbor list builds = 86 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 : 30630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30630 -184.87349 -184.87349 -3.2695045 -29.588019 -7.5063762 27.285881 -184.87349 0 30700 -184.87359 -184.87359 0.25694897 -0.095057489 0.53753179 0.3283726 -184.87359 0 30800 -184.8736 -184.8736 -0.28376054 0.00023251186 -0.15405671 -0.69745742 -184.8736 0 30900 -184.8736 -184.8736 0.45631203 0.48562476 0.3887803 0.49453104 -184.8736 0 31000 -184.8736 -184.8736 -0.078752174 0.42717943 -0.3362642 -0.32717175 -184.8736 0 31100 -184.8736 -184.8736 -0.0090849326 -0.048951138 -0.015061865 0.036758205 -184.8736 0 31200 -184.8736 -184.8736 -5.2041638e-05 0.00010253035 0.00015069323 -0.0004093485 -184.8736 0 31300 -184.8736 -184.8736 -1.653522e-05 -1.2128441e-05 -1.9883419e-05 -1.7593801e-05 -184.8736 0 31385 -184.8736 -184.8736 1.1613571e-07 1.6375319e-07 8.2940928e-08 1.0171303e-07 -184.8736 0 Loop time of 9.56977 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.87349375 -184.873597237 -184.873597237 Force two-norm initial, final = 0.172203 9.02451e-09 Force max component initial, final = 0.123685 1.95192e-09 Final line search alpha, max atom move = 0.5 9.75959e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7561 | 8.7561 | 8.7561 | 0.0 | 91.50 Neigh | 0.11339 | 0.11339 | 0.11339 | 0.0 | 1.18 Comm | 0.19497 | 0.19497 | 0.19497 | 0.0 | 2.04 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.02 Other | | 0.5034 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22373 ave 22373 max 22373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22373 Ave neighs/atom = 192.871 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 : 31385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31385 -184.87221 -184.87221 0.47370342 -2.2021214 0.77266995 2.8505617 -184.87221 0 31400 -184.87221 -184.87221 -0.28176332 -0.30913971 -0.36371017 -0.17244006 -184.87221 0 31500 -184.87221 -184.87221 0.11895002 0.12104705 0.035151651 0.20065136 -184.87221 0 31600 -184.87221 -184.87221 0.011208417 0.091882262 0.031572883 -0.089829895 -184.87221 0 31700 -184.87221 -184.87221 -0.093195454 -0.13316782 -0.087640666 -0.05877788 -184.87221 0 31800 -184.87221 -184.87221 -0.024626683 0.03700882 0.0026558669 -0.11354474 -184.87221 0 31880 -184.87221 -184.87221 -0.00023062745 -0.00024671257 5.034012e-05 -0.00049550989 -184.87221 0 Loop time of 6.26919 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.872206924 -184.872213858 -184.872213858 Force two-norm initial, final = 0.0163428 4.06151e-06 Force max component initial, final = 0.0119159 2.07133e-06 Final line search alpha, max atom move = 1 2.07133e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6625 | 5.6625 | 5.6625 | 0.0 | 90.32 Neigh | 0.025002 | 0.025002 | 0.025002 | 0.0 | 0.40 Comm | 0.148 | 0.148 | 0.148 | 0.0 | 2.36 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.02 Other | | 0.4324 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22397 ave 22397 max 22397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22397 Ave neighs/atom = 193.078 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31880 -184.88271 -184.88271 10.441148 26.076235 8.7664985 -3.5192889 -184.88271 0 31900 -184.88274 -184.88274 -1.3640451 -1.5922666 -1.997711 -0.50215766 -184.88274 0 32000 -184.88275 -184.88275 0.68727921 0.76023313 0.65441807 0.64718644 -184.88275 0 32100 -184.88275 -184.88275 -0.25343111 -0.18223923 -0.14088685 -0.43716726 -184.88275 0 32200 -184.88275 -184.88275 -0.11841407 -0.057094762 -0.064723968 -0.23342348 -184.88275 0 32300 -184.88275 -184.88275 0.045164276 0.13190944 0.050089232 -0.046505844 -184.88275 0 32400 -184.88275 -184.88275 6.7947017e-05 -0.0019578592 -0.0012197644 0.0033814646 -184.88275 0 32500 -184.88275 -184.88275 0.0013541106 0.0092308412 -0.0086936242 0.0035251148 -184.88275 0 32600 -184.88275 -184.88275 -0.012007972 0.0077486048 -0.003781526 -0.039990995 -184.88275 0 32680 -184.88275 -184.88275 -0.00016012291 0.0020154398 -0.0013282597 -0.0011675488 -184.88275 0 Loop time of 10.2107 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.882711321 -184.882747688 -184.882747688 Force two-norm initial, final = 0.116645 1.12496e-05 Force max component initial, final = 0.109005 8.42477e-06 Final line search alpha, max atom move = 1 8.42477e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2655 | 9.2655 | 9.2655 | 0.0 | 90.74 Neigh | 0.090179 | 0.090179 | 0.090179 | 0.0 | 0.88 Comm | 0.27527 | 0.27527 | 0.27527 | 0.0 | 2.70 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.02 Other | | 0.5778 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22421 ave 22421 max 22421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22421 Ave neighs/atom = 193.284 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 : 32680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32680 -184.90561 -184.90561 1.7483575 31.899807 9.7058888 -36.360623 -184.90561 0 32700 -184.90581 -184.90581 0.043833403 -0.36023694 -1.2993634 1.7911006 -184.90581 0 32800 -184.90584 -184.90584 -0.3081861 0.53870069 0.54615455 -2.0094135 -184.90584 0 32900 -184.90584 -184.90584 -0.067223289 -0.044969512 -0.088768851 -0.067931503 -184.90584 0 33000 -184.90585 -184.90585 0.018588032 0.1552291 -0.11412058 0.014655574 -184.90585 0 33100 -184.90585 -184.90585 -0.012009468 -0.013336555 -0.015820959 -0.0068708915 -184.90585 0 33200 -184.90585 -184.90585 0.0014545107 -0.0083633726 -0.0061587123 0.018885617 -184.90585 0 33300 -184.90585 -184.90585 0.0088659353 0.010499663 0.0035860299 0.012512114 -184.90585 0 33400 -184.90585 -184.90585 0.0048794841 0.010118833 0.0043188663 0.00020075316 -184.90585 0 33500 -184.90585 -184.90585 0.00095384723 0.0010598171 0.0011016309 0.00070009367 -184.90585 0 33509 -184.90585 -184.90585 -0.0015499987 -0.0018168605 -0.0012462541 -0.0015868814 -184.90585 0 Loop time of 11.2025 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.905608416 -184.905845134 -184.905845134 Force two-norm initial, final = 0.208687 1.2105e-05 Force max component initial, final = 0.152008 7.59442e-06 Final line search alpha, max atom move = 1 7.59442e-06 Iterations, force evaluations = 829 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3942 | 9.3942 | 9.3942 | 0.0 | 83.86 Neigh | 0.72021 | 0.72021 | 0.72021 | 0.0 | 6.43 Comm | 0.3263 | 0.3263 | 0.3263 | 0.0 | 2.91 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.20 Other | | 0.7394 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22437 ave 22437 max 22437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22437 Ave neighs/atom = 193.422 Neighbor list builds = 156 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 : 33509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33509 -184.93956 -184.93956 -0.023761829 29.423211 23.609074 -53.103571 -184.93956 0 33600 -184.94008 -184.94008 2.3777 2.8262801 0.40106841 3.9057516 -184.94008 0 33700 -184.9401 -184.9401 -0.83435968 -0.3091659 -0.23451625 -1.9593969 -184.9401 0 33800 -184.9401 -184.9401 0.057287979 0.42869208 0.3323064 -0.58913454 -184.9401 0 33900 -184.9401 -184.9401 -0.058995941 -0.51942893 0.31244362 0.029997481 -184.9401 0 34000 -184.94011 -184.94011 0.055009417 0.080118159 0.075019381 0.0098907119 -184.94011 0 34100 -184.94011 -184.94011 0.0015968735 -0.027214936 -0.025481487 0.057487043 -184.94011 0 34200 -184.94011 -184.94011 -0.011814144 -0.0023971262 9.7549929e-05 -0.033142857 -184.94011 0 34300 -184.94011 -184.94011 4.5464138e-06 -0.00022276668 5.1488317e-05 0.00018491761 -184.94011 0 34319 -184.94011 -184.94011 -2.8285471e-05 -8.7906305e-05 0.00011049281 -0.00010744292 -184.94011 0 Loop time of 11.2818 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 = -184.939557005 -184.940105744 -184.940105744 Force two-norm initial, final = 0.276254 1.14453e-06 Force max component initial, final = 0.222 4.61873e-07 Final line search alpha, max atom move = 1 4.61873e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.545 | 8.545 | 8.545 | 0.0 | 75.74 Neigh | 1.5454 | 1.5454 | 1.5454 | 0.0 | 13.70 Comm | 0.46834 | 0.46834 | 0.46834 | 0.0 | 4.15 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.022102 | 0.022102 | 0.022102 | 0.0 | 0.20 Other | | 0.7007 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22445 ave 22445 max 22445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22445 Ave neighs/atom = 193.491 Neighbor list builds = 219 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 : 34319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34319 -184.98427 -184.98427 -11.80756 33.658021 15.193375 -84.274076 -184.98427 0 34400 -184.98524 -184.98524 -0.39966037 -1.7243 -1.048656 1.5739749 -184.98524 0 34500 -184.98529 -184.98529 -1.4841881 -2.7322647 -2.9463533 1.2260536 -184.98529 0 34600 -184.98532 -184.98532 -0.8188181 -1.59716 -1.5348679 0.67557361 -184.98532 0 34700 -184.98532 -184.98532 -0.47107962 -0.77691256 -0.33437796 -0.30194834 -184.98532 0 34800 -184.98532 -184.98532 0.16321382 -0.019027471 0.094619352 0.41404957 -184.98532 0 34900 -184.98532 -184.98532 -0.033430587 -0.032694948 0.013908496 -0.08150531 -184.98532 0 35000 -184.98532 -184.98532 0.085276327 0.084979308 0.025736705 0.14511297 -184.98532 0 35100 -184.98532 -184.98532 -3.6422029e-05 0.00510084 -0.0052197084 9.6023366e-06 -184.98532 0 35200 -184.98532 -184.98532 -7.048129e-06 9.146644e-05 -8.1601199e-05 -3.1009628e-05 -184.98532 0 35300 -184.98532 -184.98532 6.5716272e-07 5.8606215e-06 -4.390413e-06 5.0127968e-07 -184.98532 0 35400 -184.98532 -184.98532 7.4837688e-08 6.2569352e-08 8.2569818e-08 7.9373892e-08 -184.98532 0 35500 -184.98532 -184.98532 1.2121652e-09 3.1677476e-09 9.7438238e-11 3.713099e-10 -184.98532 0 35549 -184.98532 -184.98532 3.5205206e-11 5.6938321e-11 -1.8726675e-11 6.7403973e-11 -184.98532 0 Loop time of 17.444 on 1 procs for 1230 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.984274518 -184.985321139 -184.985321139 Force two-norm initial, final = 0.389868 1.1195e-12 Force max component initial, final = 0.352259 2.81767e-13 Final line search alpha, max atom move = 1 2.81767e-13 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.989 | 13.989 | 13.989 | 0.0 | 80.19 Neigh | 1.7172 | 1.7172 | 1.7172 | 0.0 | 9.84 Comm | 0.57633 | 0.57633 | 0.57633 | 0.0 | 3.30 Output | 0.020923 | 0.020923 | 0.020923 | 0.0 | 0.12 Modify | 0.023 | 0.023 | 0.023 | 0.0 | 0.13 Other | | 1.118 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22445 ave 22445 max 22445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22445 Ave neighs/atom = 193.491 Neighbor list builds = 408 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35549 -185.03873 -185.03873 -18.956135 38.610269 7.6519977 -103.13067 -185.03873 0 35600 -185.04018 -185.04018 2.3602991 3.6855309 5.2155962 -1.8202296 -185.04018 0 35700 -185.04028 -185.04028 4.45309 4.3600617 4.5489967 4.4502115 -185.04028 0 35800 -185.04029 -185.04029 1.0025337 1.1523254 0.62105613 1.2342197 -185.04029 0 35900 -185.04029 -185.04029 -0.025345572 -0.012906749 -0.038399624 -0.024730343 -185.04029 0 35994 -185.04029 -185.04029 0.0016343847 0.0034235963 -0.00013771429 0.0016172721 -185.04029 0 Loop time of 6.76328 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 = -185.038734425 -185.04028738 -185.04028738 Force two-norm initial, final = 0.467952 2.4303e-05 Force max component initial, final = 0.430982 1.43014e-05 Final line search alpha, max atom move = 1 1.43014e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8979 | 4.8979 | 4.8979 | 0.0 | 72.42 Neigh | 1.195 | 1.195 | 1.195 | 0.0 | 17.67 Comm | 0.19376 | 0.19376 | 0.19376 | 0.0 | 2.86 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.01 Other | | 0.4754 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22449 ave 22449 max 22449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22449 Ave neighs/atom = 193.526 Neighbor list builds = 234 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35994 -185.10129 -185.10129 -13.225604 51.440919 17.294059 -108.41179 -185.10129 0 36000 -185.10254 -185.10254 -42.146389 -29.84394 -57.75068 -38.844546 -185.10254 0 36100 -185.10317 -185.10317 -0.49165237 -3.583334 -2.0152846 4.1236615 -185.10317 0 36200 -185.1032 -185.1032 -0.054611941 -0.41062717 -0.26172232 0.50851367 -185.1032 0 36300 -185.1032 -185.1032 -0.022313937 -0.13427355 -0.11870962 0.18604135 -185.1032 0 36400 -185.1032 -185.1032 -0.15254825 -0.17036239 -0.17474749 -0.11253489 -185.1032 0 36500 -185.1032 -185.1032 -0.088329982 -0.038383091 -0.043703468 -0.18290339 -185.1032 0 36600 -185.1032 -185.1032 -0.12514297 -0.052659969 -0.064927712 -0.25784123 -185.1032 0 36700 -185.1032 -185.1032 0.073507142 0.22103904 0.058345197 -0.058862807 -185.1032 0 36800 -185.1032 -185.1032 -0.0014871759 0.002706721 0.0098952876 -0.017063536 -185.1032 0 36900 -185.1032 -185.1032 0.043171061 0.045667586 -0.0096230568 0.093468654 -185.1032 0 37000 -185.1032 -185.1032 0.00058539634 -3.1526171e-05 0.0018439646 -5.6249382e-05 -185.1032 0 37095 -185.1032 -185.1032 -0.0002923325 0.0074157916 -0.0099478969 0.0016551078 -185.1032 0 Loop time of 14.6462 on 1 procs for 1101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.101292543 -185.103197145 -185.103197145 Force two-norm initial, final = 0.514204 5.24548e-05 Force max component initial, final = 0.452952 4.15572e-05 Final line search alpha, max atom move = 1 4.15572e-05 Iterations, force evaluations = 1101 2201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.357 | 12.357 | 12.357 | 0.0 | 84.37 Neigh | 0.79448 | 0.79448 | 0.79448 | 0.0 | 5.42 Comm | 0.394 | 0.394 | 0.394 | 0.0 | 2.69 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.0022202 | 0.0022202 | 0.0022202 | 0.0 | 0.02 Other | | 1.098 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22441 ave 22441 max 22441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22441 Ave neighs/atom = 193.457 Neighbor list builds = 162 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 : 37095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37095 -185.17083 -185.17083 -35.752236 38.237204 12.349832 -157.84375 -185.17083 0 37100 -185.17262 -185.17262 -4.3156211 -4.7289166 -48.278922 40.060975 -185.17262 0 37200 -185.17384 -185.17384 1.185934 1.3633107 0.51980263 1.6746887 -185.17384 0 37300 -185.1739 -185.1739 0.68312092 1.3616135 1.6725576 -0.98480833 -185.1739 0 37400 -185.17391 -185.17391 -1.8256856 -2.6781039 -2.2277434 -0.57120959 -185.17391 0 37500 -185.17392 -185.17392 0.017608375 0.1229272 -0.099399324 0.029297249 -185.17392 0 37600 -185.17392 -185.17392 -0.043293937 0.091145376 -0.068850321 -0.15217687 -185.17392 0 37700 -185.17392 -185.17392 0.097281059 0.11375288 0.080390352 0.097699942 -185.17392 0 37800 -185.17392 -185.17392 -0.0020636565 -0.0014339229 -0.0038359691 -0.00092107759 -185.17392 0 37869 -185.17392 -185.17392 0.00025275185 0.00023189945 0.00024152564 0.00028483047 -185.17392 0 Loop time of 11.3209 on 1 procs for 774 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 = -185.170828113 -185.173921769 -185.173921769 Force two-norm initial, final = 0.688006 4.20047e-06 Force max component initial, final = 0.659367 1.19006e-06 Final line search alpha, max atom move = 1 1.19006e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8752 | 8.8752 | 8.8752 | 0.0 | 78.40 Neigh | 1.1053 | 1.1053 | 1.1053 | 0.0 | 9.76 Comm | 0.47829 | 0.47829 | 0.47829 | 0.0 | 4.22 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 0.01 Other | | 0.8602 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22469 ave 22469 max 22469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22469 Ave neighs/atom = 193.698 Neighbor list builds = 312 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37869 -185.24678 -185.24678 -29.347073 46.02463 23.006468 -157.07232 -185.24678 0 37900 -185.24975 -185.24975 9.1175852 10.681834 7.5913268 9.0795951 -185.24975 0 38000 -185.25009 -185.25009 3.5433135 2.78451 1.0007407 6.8446898 -185.25009 0 38100 -185.25018 -185.25018 1.569307 -1.0923841 -0.22855463 6.0288595 -185.25018 0 38200 -185.2502 -185.2502 0.51556201 0.18582186 -0.10788598 1.4687502 -185.2502 0 38300 -185.25021 -185.25021 -0.11307329 -0.11326126 -0.14562275 -0.080335846 -185.25021 0 38400 -185.25021 -185.25021 -0.0074170266 -0.050807545 0.0084758871 0.020080578 -185.25021 0 38500 -185.25021 -185.25021 0.030904138 0.03507284 0.037336158 0.020303416 -185.25021 0 38600 -185.25021 -185.25021 -0.00017372683 3.6417544e-06 -0.00030828897 -0.00021653327 -185.25021 0 38700 -185.25021 -185.25021 -6.0280264e-06 -9.1287047e-06 8.6583393e-06 -1.7613714e-05 -185.25021 0 38800 -185.25021 -185.25021 -6.5742856e-07 4.2766084e-07 1.0988029e-06 -3.4987494e-06 -185.25021 0 38900 -185.25021 -185.25021 5.9941933e-07 3.6924892e-07 7.4507245e-07 6.8393664e-07 -185.25021 0 39000 -185.25021 -185.25021 -2.7221384e-08 -8.9788985e-09 -2.9754653e-08 -4.2930601e-08 -185.25021 0 39100 -185.25021 -185.25021 3.2834942e-10 6.6414046e-10 9.9538061e-10 -6.7447281e-10 -185.25021 0 39200 -185.25021 -185.25021 -6.4411736e-10 1.2176244e-09 -1.3216725e-09 -1.828304e-09 -185.25021 0 39207 -185.25021 -185.25021 1.5898915e-09 2.4163647e-09 1.9486931e-09 4.0461673e-10 -185.25021 0 Loop time of 19.2667 on 1 procs for 1338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.246784197 -185.25020762 -185.25020762 Force two-norm initial, final = 0.698413 1.34228e-11 Force max component initial, final = 0.655898 1.00839e-11 Final line search alpha, max atom move = 1 1.00839e-11 Iterations, force evaluations = 1338 2675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.405 | 15.405 | 15.405 | 0.0 | 79.96 Neigh | 2.173 | 2.173 | 2.173 | 0.0 | 11.28 Comm | 0.53923 | 0.53923 | 0.53923 | 0.0 | 2.80 Output | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.00 Modify | 0.0028467 | 0.0028467 | 0.0028467 | 0.0 | 0.01 Other | | 1.146 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 Neighbor list builds = 499 Dangerous builds = 432 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39207 -185.32632 -185.32632 -26.438992 39.58308 21.591703 -140.49176 -185.32632 0 39300 -185.32943 -185.32943 3.1106735 1.3693092 -3.856218 11.81893 -185.32943 0 39400 -185.32957 -185.32957 -4.1299498 -0.74854767 -2.9808121 -8.6604895 -185.32957 0 39500 -185.3296 -185.3296 -3.0510724 -2.4952491 -1.8843727 -4.7735953 -185.3296 0 39600 -185.32962 -185.32962 -0.041968305 0.035553121 0.010108887 -0.17156692 -185.32962 0 39700 -185.32963 -185.32963 -0.44017348 -0.13771793 -0.5660819 -0.61672062 -185.32963 0 39800 -185.32963 -185.32963 -0.010542898 7.8027942e-05 0.071474772 -0.10318149 -185.32963 0 39900 -185.32963 -185.32963 0.030428962 0.031330806 0.052370399 0.0075856803 -185.32963 0 40000 -185.32963 -185.32963 0.01753059 -0.029720686 -0.0067964178 0.089108874 -185.32963 0 40100 -185.32963 -185.32963 0.0002265215 7.0974883e-05 0.00030353377 0.00030505584 -185.32963 0 40120 -185.32963 -185.32963 0.00099498453 0.0018902217 0.00048546335 0.00060926852 -185.32963 0 Loop time of 14.085 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.326315554 -185.32962697 -185.32962697 Force two-norm initial, final = 0.625447 8.54246e-06 Force max component initial, final = 0.586436 7.88555e-06 Final line search alpha, max atom move = 1 7.88555e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.459 | 10.459 | 10.459 | 0.0 | 74.26 Neigh | 2.4605 | 2.4605 | 2.4605 | 0.0 | 17.47 Comm | 0.48677 | 0.48677 | 0.48677 | 0.0 | 3.46 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 0.01 Other | | 0.6763 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22477 ave 22477 max 22477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22477 Ave neighs/atom = 193.767 Neighbor list builds = 528 Dangerous builds = 429 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40120 -185.40524 -185.40524 -34.308784 16.348998 19.584518 -138.85987 -185.40524 0 40200 -185.40817 -185.40817 -2.5303397 -4.3776045 -6.4742309 3.2608161 -185.40817 0 40300 -185.40831 -185.40831 -5.9009333 -7.3557082 -7.1816518 -3.1654401 -185.40831 0 40400 -185.40837 -185.40837 -2.8232216 -3.6934702 -4.0745183 -0.70167628 -185.40837 0 40500 -185.40839 -185.40839 1.7420718 1.0243169 1.1665525 3.0353461 -185.40839 0 40600 -185.4084 -185.4084 0.013960671 -0.038041649 -0.036148759 0.11607242 -185.4084 0 40700 -185.4084 -185.4084 -0.0043944541 0.0070352056 -0.041625344 0.021406776 -185.4084 0 40800 -185.4084 -185.4084 -0.00074654245 -0.00082288232 9.2117726e-05 -0.0015088628 -185.4084 0 40862 -185.4084 -185.4084 -1.4767742e-05 -3.2541766e-06 -2.2345956e-05 -1.8703095e-05 -185.4084 0 Loop time of 12.3764 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.405240092 -185.408399119 -185.408399119 Force two-norm initial, final = 0.599057 6.66572e-07 Force max component initial, final = 0.579421 1.58574e-07 Final line search alpha, max atom move = 0.5 7.92871e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4017 | 8.4017 | 8.4017 | 0.0 | 67.88 Neigh | 2.8735 | 2.8735 | 2.8735 | 0.0 | 23.22 Comm | 0.44317 | 0.44317 | 0.44317 | 0.0 | 3.58 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.022017 | 0.022017 | 0.022017 | 0.0 | 0.18 Other | | 0.6358 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22485 ave 22485 max 22485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22485 Ave neighs/atom = 193.836 Neighbor list builds = 616 Dangerous builds = 527 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40862 -185.47953 -185.47953 -24.505483 20.301855 32.027469 -125.84577 -185.47953 0 40900 -185.48188 -185.48188 -6.3217687 -8.5732204 -6.8643349 -3.5277508 -185.48188 0 41000 -185.48213 -185.48213 2.3260658 4.0606671 4.3956309 -1.4781006 -185.48213 0 41100 -185.48219 -185.48219 1.870898 4.605366 3.8435172 -2.8361893 -185.48219 0 41200 -185.48222 -185.48222 0.6999086 1.3042723 1.6006848 -0.80523127 -185.48222 0 41300 -185.48222 -185.48222 -0.11686802 -0.1539743 -0.12610921 -0.070520557 -185.48222 0 41400 -185.48222 -185.48222 -0.13488628 -0.15721044 -0.14215596 -0.10529245 -185.48222 0 41500 -185.48222 -185.48222 -0.07992606 -0.068567506 -0.085544546 -0.085666129 -185.48222 0 41600 -185.48222 -185.48222 0.012226495 0.032301398 -0.015468192 0.01984628 -185.48222 0 41700 -185.48222 -185.48222 0.021327344 0.027761789 0.032274395 0.0039458494 -185.48222 0 41800 -185.48222 -185.48222 0.025398252 0.063914824 0.050945203 -0.038665271 -185.48222 0 41900 -185.48222 -185.48222 0.017477964 0.025210083 0.025638766 0.0015850442 -185.48222 0 42000 -185.48222 -185.48222 -0.00034363953 0.0016899885 -0.0037496107 0.0010287036 -185.48222 0 42100 -185.48222 -185.48222 -0.0022008738 -0.0023754713 -0.0023412121 -0.0018859381 -185.48222 0 42200 -185.48222 -185.48222 1.3850923e-06 1.1875499e-05 1.2040388e-05 -1.976061e-05 -185.48222 0 42270 -185.48222 -185.48222 6.6641447e-09 8.5257069e-08 -4.0556826e-08 -2.4707809e-08 -185.48222 0 Loop time of 20.0923 on 1 procs for 1408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.479528618 -185.482219912 -185.482219912 Force two-norm initial, final = 0.557245 3.5244e-09 Force max component initial, final = 0.524941 8.2882e-10 Final line search alpha, max atom move = 0.5 4.1441e-10 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.137 | 16.137 | 16.137 | 0.0 | 80.31 Neigh | 2.2349 | 2.2349 | 2.2349 | 0.0 | 11.12 Comm | 0.60344 | 0.60344 | 0.60344 | 0.0 | 3.00 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.023366 | 0.023366 | 0.023366 | 0.0 | 0.12 Other | | 1.094 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22485 ave 22485 max 22485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22485 Ave neighs/atom = 193.836 Neighbor list builds = 506 Dangerous builds = 417 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42270 -185.54454 -185.54454 -21.228414 6.7648837 38.328694 -108.77882 -185.54454 0 42300 -185.54642 -185.54642 0.55149507 14.189704 -0.54101724 -11.994201 -185.54642 0 42400 -185.5466 -185.5466 4.3051708 3.3870433 5.2187961 4.3096731 -185.5466 0 42500 -185.54661 -185.54661 -0.031657007 0.035947723 -0.03592882 -0.094989923 -185.54661 0 42600 -185.54661 -185.54661 0.079470229 0.093426836 0.21470279 -0.069718934 -185.54661 0 42700 -185.54661 -185.54661 0.0050680646 0.016626629 -0.0031110557 0.0016886209 -185.54661 0 42800 -185.54661 -185.54661 0.0013582236 -0.00042112955 0.0037241145 0.00077168586 -185.54661 0 42886 -185.54661 -185.54661 0.0005338776 0.00070739921 0.00040541583 0.00048881775 -185.54661 0 Loop time of 8.39086 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544535455 -185.546612284 -185.546612284 Force two-norm initial, final = 0.489636 4.17696e-06 Force max component initial, final = 0.453641 2.94923e-06 Final line search alpha, max atom move = 1 2.94923e-06 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0678 | 7.0678 | 7.0678 | 0.0 | 84.23 Neigh | 0.47155 | 0.47155 | 0.47155 | 0.0 | 5.62 Comm | 0.29796 | 0.29796 | 0.29796 | 0.0 | 3.55 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.02 Other | | 0.5521 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 42886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42886 -185.59683 -185.59683 -16.927237 -8.6236065 44.476581 -86.634685 -185.59683 0 42900 -185.59789 -185.59789 3.7271774 1.3386312 0.8219384 9.0209625 -185.59789 0 43000 -185.59816 -185.59816 -4.4443538 -10.331409 -1.7282352 -1.2734172 -185.59816 0 43100 -185.59819 -185.59819 -0.1813762 0.1994878 -0.27883657 -0.46477981 -185.59819 0 43200 -185.5982 -185.5982 0.055560592 -0.21829358 0.42940175 -0.044426392 -185.5982 0 43300 -185.5982 -185.5982 -0.025458669 -0.023341068 -0.028498434 -0.024536506 -185.5982 0 43400 -185.5982 -185.5982 -0.095432503 -0.00080140097 -0.14389256 -0.14160354 -185.5982 0 43500 -185.5982 -185.5982 -0.0010559757 0.0018779524 -0.0041537353 -0.00089214421 -185.5982 0 43600 -185.5982 -185.5982 -8.957518e-08 2.0184224e-05 -2.3136037e-05 2.6830868e-06 -185.5982 0 43700 -185.5982 -185.5982 -3.4744102e-05 -3.9778578e-05 -3.8765907e-05 -2.5687822e-05 -185.5982 0 43708 -185.5982 -185.5982 -6.5625137e-06 -5.4484935e-06 -5.2915227e-06 -8.947525e-06 -185.5982 0 Loop time of 10.9836 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.596831004 -185.598196786 -185.598196786 Force two-norm initial, final = 0.413651 5.14444e-08 Force max component initial, final = 0.361221 3.73146e-08 Final line search alpha, max atom move = 1 3.73146e-08 Iterations, force evaluations = 822 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6758 | 9.6758 | 9.6758 | 0.0 | 88.09 Neigh | 0.43549 | 0.43549 | 0.43549 | 0.0 | 3.96 Comm | 0.16959 | 0.16959 | 0.16959 | 0.0 | 1.54 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.02 Other | | 0.7006 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43708 -185.63392 -185.63392 -11.903568 -24.446244 49.876545 -61.141006 -185.63392 0 43800 -185.63462 -185.63462 -0.53463058 -0.91638334 -0.68991443 0.0024060181 -185.63462 0 43900 -185.63465 -185.63465 0.28365645 0.67924759 -0.9313571 1.1030789 -185.63465 0 44000 -185.63465 -185.63465 -0.10568945 -0.11642253 -0.077089914 -0.1235559 -185.63465 0 44100 -185.63465 -185.63465 -0.012522961 0.29136237 -0.12083539 -0.20809587 -185.63465 0 44200 -185.63465 -185.63465 0.0028702294 0.016633537 0.0060445012 -0.01406735 -185.63465 0 44300 -185.63465 -185.63465 0.0031152176 -0.016401201 -0.0014276318 0.027174486 -185.63465 0 44370 -185.63465 -185.63465 -0.0013926759 -0.0016582157 -0.00097969549 -0.0015401163 -185.63465 0 Loop time of 9.16042 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.633923388 -185.634647845 -185.634647845 Force two-norm initial, final = 0.348023 1.10809e-05 Force max component initial, final = 0.254887 6.91305e-06 Final line search alpha, max atom move = 1 6.91305e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3501 | 7.3501 | 7.3501 | 0.0 | 80.24 Neigh | 0.8076 | 0.8076 | 0.8076 | 0.0 | 8.82 Comm | 0.25775 | 0.25775 | 0.25775 | 0.0 | 2.81 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.24 Other | | 0.723 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 Neighbor list builds = 170 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44370 -185.65487 -185.65487 -6.5991768 -39.019447 53.879265 -34.657348 -185.65487 0 44400 -185.65513 -185.65513 -0.072121655 0.98025291 -0.017703641 -1.1789142 -185.65513 0 44500 -185.65516 -185.65516 0.98827801 0.99223529 1.0075214 0.96507737 -185.65516 0 44600 -185.65516 -185.65516 0.020237918 0.0081209362 0.010996068 0.041596749 -185.65516 0 44700 -185.65516 -185.65516 0.027595833 0.047313196 0.091833407 -0.056359102 -185.65516 0 44800 -185.65516 -185.65516 0.023342566 -0.031581973 0.13077323 -0.029163561 -185.65516 0 44900 -185.65516 -185.65516 0.0053388727 0.0099259483 0.0021991894 0.0038914804 -185.65516 0 45000 -185.65516 -185.65516 0.00039097511 0.00029406308 0.00039537079 0.00048349145 -185.65516 0 45100 -185.65516 -185.65516 3.9003814e-07 -3.0638221e-05 2.8835711e-05 2.9726238e-06 -185.65516 0 45200 -185.65516 -185.65516 -1.9909766e-09 -9.5561515e-09 -6.989274e-09 1.0572496e-08 -185.65516 0 45264 -185.65516 -185.65516 8.1374671e-10 1.6100923e-09 8.4674489e-10 -1.5597049e-11 -185.65516 0 Loop time of 11.979 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 = -185.65487413 -185.65516291 -185.65516291 Force two-norm initial, final = 0.314045 1.03815e-11 Force max component initial, final = 0.224591 6.71277e-12 Final line search alpha, max atom move = 1 6.71277e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.164 | 10.164 | 10.164 | 0.0 | 84.84 Neigh | 0.83716 | 0.83716 | 0.83716 | 0.0 | 6.99 Comm | 0.28037 | 0.28037 | 0.28037 | 0.0 | 2.34 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0018253 | 0.0018253 | 0.0018253 | 0.0 | 0.02 Other | | 0.6958 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45264 -185.66116 -185.66116 2.1330612 -55.152533 67.768255 -6.2165386 -185.66116 0 45300 -185.66128 -185.66128 -0.46903244 -0.43082029 -0.66994621 -0.30633081 -185.66128 0 45400 -185.66129 -185.66129 0.14386279 0.5713384 -0.28827366 0.14852363 -185.66129 0 45500 -185.66129 -185.66129 0.032649491 0.023301085 -0.0059385909 0.080585979 -185.66129 0 45600 -185.66129 -185.66129 0.013997611 0.0046841021 0.040468159 -0.0031594274 -185.66129 0 45700 -185.66129 -185.66129 -0.0042073338 -0.0029698172 -0.010990015 0.0013378311 -185.66129 0 45800 -185.66129 -185.66129 -0.00023118339 -0.00063133007 -0.00040265956 0.00034043948 -185.66129 0 45900 -185.66129 -185.66129 -3.1882406e-05 -0.00047249708 0.00013810339 0.00023874647 -185.66129 0 46000 -185.66129 -185.66129 4.1930975e-07 1.309331e-05 8.7461718e-06 -2.0581553e-05 -185.66129 0 46100 -185.66129 -185.66129 3.3002388e-09 -2.4986315e-09 1.4562774e-08 -2.1634264e-09 -185.66129 0 46152 -185.66129 -185.66129 -7.8278444e-09 -8.969133e-10 -1.4120335e-08 -8.4662845e-09 -185.66129 0 Loop time of 11.1468 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.661157859 -185.661286231 -185.661286231 Force two-norm initial, final = 0.365249 7.07105e-11 Force max component initial, final = 0.28247 5.88322e-11 Final line search alpha, max atom move = 1 5.88322e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.043 | 10.043 | 10.043 | 0.0 | 90.10 Neigh | 0.14952 | 0.14952 | 0.14952 | 0.0 | 1.34 Comm | 0.29919 | 0.29919 | 0.29919 | 0.0 | 2.68 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0018406 | 0.0018406 | 0.0018406 | 0.0 | 0.02 Other | | 0.6528 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 Neighbor list builds = 14 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 : 46152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46152 -185.6593 -185.6593 0.61879703 -0.30669077 -1.3009057 3.4639875 -185.6593 0 46200 -185.6593 -185.6593 -0.057663474 -0.33725499 0.42221639 -0.25795182 -185.6593 0 46300 -185.6593 -185.6593 0.20991652 0.16447242 0.32207521 0.14320193 -185.6593 0 46400 -185.6593 -185.6593 -0.15655034 -0.0067669588 -0.17665672 -0.28622736 -185.6593 0 46500 -185.6593 -185.6593 -0.081602072 0.0048536923 -0.059340069 -0.19031984 -185.6593 0 46600 -185.6593 -185.6593 -0.00016898682 -0.019279769 0.01331957 0.0054532384 -185.6593 0 46700 -185.6593 -185.6593 -0.0028158249 -0.0045475989 -0.0011089778 -0.002790898 -185.6593 0 46800 -185.6593 -185.6593 -8.1583084e-06 0.0001033025 -6.2960758e-05 -6.4816665e-05 -185.6593 0 46900 -185.6593 -185.6593 -5.3798855e-06 1.2789492e-05 1.1820375e-05 -4.0749524e-05 -185.6593 0 47000 -185.6593 -185.6593 1.5677916e-06 -1.7199023e-06 8.2604668e-06 -1.8371897e-06 -185.6593 0 47016 -185.6593 -185.6593 5.8167615e-07 7.1044946e-07 6.5585026e-07 3.7872873e-07 -185.6593 0 Loop time of 10.7992 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.659297552 -185.659304682 -185.659304682 Force two-norm initial, final = 0.0159112 4.72498e-09 Force max component initial, final = 0.0144387 2.96135e-09 Final line search alpha, max atom move = 1 2.96135e-09 Iterations, force evaluations = 864 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7079 | 9.7079 | 9.7079 | 0.0 | 89.89 Neigh | 0.0045352 | 0.0045352 | 0.0045352 | 0.0 | 0.04 Comm | 0.18256 | 0.18256 | 0.18256 | 0.0 | 1.69 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.022172 | 0.022172 | 0.022172 | 0.0 | 0.21 Other | | 0.8817 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47016 -185.653 -185.653 2.0345701 -65.066956 60.378108 10.792558 -185.653 0 47100 -185.65314 -185.65314 0.25127306 0.061680782 0.36240989 0.3297285 -185.65314 0 47200 -185.65315 -185.65315 0.009485898 -0.015503894 0.094113963 -0.050152375 -185.65315 0 47300 -185.65315 -185.65315 -0.031962544 -0.043314729 -0.00050055229 -0.052072351 -185.65315 0 47400 -185.65315 -185.65315 -0.0012175278 0.00697607 0.0046976371 -0.01532629 -185.65315 0 47458 -185.65315 -185.65315 -1.3144749e-05 -0.00014516171 -8.4351793e-05 0.00019007926 -185.65315 0 Loop time of 5.66936 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.653001343 -185.65314532 -185.65314532 Force two-norm initial, final = 0.37288 1.05855e-06 Force max component initial, final = 0.271216 7.92278e-07 Final line search alpha, max atom move = 1 7.92278e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0335 | 5.0335 | 5.0335 | 0.0 | 88.78 Neigh | 0.1208 | 0.1208 | 0.1208 | 0.0 | 2.13 Comm | 0.17943 | 0.17943 | 0.17943 | 0.0 | 3.16 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.02 Other | | 0.3346 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47458 -185.63789 -185.63789 9.1044651 -60.178399 57.595859 29.895935 -185.63789 0 47500 -185.63811 -185.63811 1.0468919 -0.55764007 -0.37006032 4.068376 -185.63811 0 47600 -185.63812 -185.63812 -0.37684849 -0.63371687 -0.049916925 -0.44691167 -185.63812 0 47700 -185.63812 -185.63812 -0.1903969 -0.30958583 -0.0074636742 -0.25414118 -185.63812 0 47800 -185.63812 -185.63812 -0.067562256 -0.059074511 -0.12098954 -0.022622713 -185.63812 0 47900 -185.63812 -185.63812 0.0014103326 -0.045546934 0.0047958623 0.044982069 -185.63812 0 48000 -185.63812 -185.63812 0.0006088291 -0.0019719379 -0.0036144111 0.0074128363 -185.63812 0 48056 -185.63812 -185.63812 0.00042496963 -0.00030812895 0.00010713993 0.0014758979 -185.63812 0 Loop time of 7.84584 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.637891477 -185.63812211 -185.63812211 Force two-norm initial, final = 0.369574 6.49556e-06 Force max component initial, final = 0.250843 6.15176e-06 Final line search alpha, max atom move = 1 6.15176e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9709 | 6.9709 | 6.9709 | 0.0 | 88.85 Neigh | 0.17462 | 0.17462 | 0.17462 | 0.0 | 2.23 Comm | 0.133 | 0.133 | 0.133 | 0.0 | 1.70 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.017551 | 0.017551 | 0.017551 | 0.0 | 0.22 Other | | 0.5495 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 69 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 : 48056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48056 -185.61722 -185.61722 7.0929554 -60.593364 46.807238 35.064992 -185.61722 0 48100 -185.61749 -185.61749 -0.40012781 -1.4932897 0.97303874 -0.68013247 -185.61749 0 48200 -185.6175 -185.6175 0.64400464 0.80186795 -0.031912146 1.1620581 -185.6175 0 48300 -185.6175 -185.6175 -0.0034190891 0.0071366679 -0.098607164 0.081213229 -185.6175 0 48400 -185.6175 -185.6175 0.00035597942 0.00060117267 0.00013844588 0.00032831971 -185.6175 0 48404 -185.6175 -185.6175 -0.0001440405 0.00015866842 -0.00038133956 -0.00020945036 -185.6175 0 Loop time of 4.70877 on 1 procs for 348 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.617215729 -185.617502286 -185.617502286 Force two-norm initial, final = 0.352222 2.78829e-06 Force max component initial, final = 0.252592 1.58931e-06 Final line search alpha, max atom move = 1 1.58931e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7116 | 3.7116 | 3.7116 | 0.0 | 78.82 Neigh | 0.58389 | 0.58389 | 0.58389 | 0.0 | 12.40 Comm | 0.1161 | 0.1161 | 0.1161 | 0.0 | 2.47 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.01 Other | | 0.2963 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48404 -185.59431 -185.59431 8.0931585 -54.742501 40.499794 38.522182 -185.59431 0 48500 -185.5946 -185.5946 -0.21363091 -1.9581453 -1.6969894 3.0142419 -185.5946 0 48600 -185.59461 -185.59461 0.048744771 -0.15987227 -0.013175778 0.31928236 -185.59461 0 48700 -185.59461 -185.59461 0.097915449 0.0077479417 0.034869711 0.25112869 -185.59461 0 48800 -185.59461 -185.59461 0.0013206096 -0.0020969019 -0.00080573575 0.0068644665 -185.59461 0 48900 -185.59461 -185.59461 -0.0040623252 -0.0033932719 -0.0040202781 -0.0047734257 -185.59461 0 49000 -185.59461 -185.59461 0.00021733863 0.00030127734 -4.4360225e-05 0.00039509877 -185.59461 0 49001 -185.59461 -185.59461 9.1080219e-05 -7.4908447e-05 0.00027631275 7.1836352e-05 -185.59461 0 Loop time of 8.18307 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.594307512 -185.594613365 -185.594613365 Force two-norm initial, final = 0.327623 1.27441e-06 Force max component initial, final = 0.228216 1.15173e-06 Final line search alpha, max atom move = 1 1.15173e-06 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.884 | 6.884 | 6.884 | 0.0 | 84.12 Neigh | 0.63046 | 0.63046 | 0.63046 | 0.0 | 7.70 Comm | 0.19914 | 0.19914 | 0.19914 | 0.0 | 2.43 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.02 Other | | 0.468 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 49001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49001 -185.57232 -185.57232 5.9727791 -51.203637 32.889338 36.232637 -185.57232 0 49100 -185.57257 -185.57257 0.14306939 0.22858191 0.25564604 -0.055019801 -185.57257 0 49200 -185.57258 -185.57258 -0.024771948 -0.041492961 -0.024491573 -0.0083313083 -185.57258 0 49300 -185.57258 -185.57258 -0.0075281151 -0.18665166 0.18859622 -0.024528906 -185.57258 0 49400 -185.57258 -185.57258 2.0283199e-05 -2.3760038e-05 5.1732788e-06 7.9436355e-05 -185.57258 0 49500 -185.57258 -185.57258 -3.6476508e-06 -1.2375816e-05 -1.1202726e-05 1.263559e-05 -185.57258 0 49525 -185.57258 -185.57258 5.8124672e-08 -2.1984541e-08 9.515118e-08 1.0120738e-07 -185.57258 0 Loop time of 7.05751 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.572322725 -185.572580986 -185.572580986 Force two-norm initial, final = 0.296667 6.74331e-09 Force max component initial, final = 0.213477 1.633e-09 Final line search alpha, max atom move = 1 1.633e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0211 | 6.0211 | 6.0211 | 0.0 | 85.31 Neigh | 0.31991 | 0.31991 | 0.31991 | 0.0 | 4.53 Comm | 0.21299 | 0.21299 | 0.21299 | 0.0 | 3.02 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021518 | 0.021518 | 0.021518 | 0.0 | 0.30 Other | | 0.4818 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49525 -185.55448 -185.55448 10.612496 -25.192837 25.527774 31.502551 -185.55448 0 49600 -185.55464 -185.55464 0.44055007 0.30151896 0.51284034 0.50729092 -185.55464 0 49700 -185.55465 -185.55465 0.072543837 0.12824496 0.63568774 -0.54630119 -185.55465 0 49800 -185.55466 -185.55466 0.28014176 0.80519014 0.44636563 -0.41113049 -185.55466 0 49900 -185.55466 -185.55466 0.14637003 -0.17295786 0.15202105 0.46004689 -185.55466 0 50000 -185.55466 -185.55466 -0.045025031 -0.013547622 -0.00050838267 -0.12101909 -185.55466 0 50100 -185.55466 -185.55466 -0.076085195 -0.092745217 -0.10702354 -0.02848683 -185.55466 0 50200 -185.55466 -185.55466 -0.055879861 -0.0040825564 -0.033541282 -0.13001574 -185.55466 0 50300 -185.55466 -185.55466 -0.04344856 -0.055006417 -0.022875509 -0.052463755 -185.55466 0 50400 -185.55466 -185.55466 -0.00032470908 -0.00037210968 -0.0003394549 -0.00026256267 -185.55466 0 50483 -185.55466 -185.55466 6.6120666e-07 6.4613262e-05 8.9248661e-06 -7.1554508e-05 -185.55466 0 Loop time of 12.3747 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 = -185.55448105 -185.554659739 -185.554659739 Force two-norm initial, final = 0.200516 5.60858e-07 Force max component initial, final = 0.131346 2.98337e-07 Final line search alpha, max atom move = 1 2.98337e-07 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.92 | 10.92 | 10.92 | 0.0 | 88.25 Neigh | 0.49453 | 0.49453 | 0.49453 | 0.0 | 4.00 Comm | 0.26986 | 0.26986 | 0.26986 | 0.0 | 2.18 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 0.02 Other | | 0.6878 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50483 -185.54399 -185.54399 1.5077057 -24.609512 12.744424 16.388204 -185.54399 0 50500 -185.54404 -185.54404 0.17721046 0.070512544 1.175778 -0.71465918 -185.54404 0 50600 -185.54405 -185.54405 0.12994605 -0.10151415 0.14596346 0.34538884 -185.54405 0 50700 -185.54405 -185.54405 -0.077271836 0.21906485 -0.056454642 -0.39442572 -185.54405 0 50800 -185.54405 -185.54405 0.076389303 0.27762445 0.1079817 -0.15643824 -185.54405 0 50900 -185.54405 -185.54405 -0.022318652 -0.0088845781 -0.027261116 -0.030810262 -185.54405 0 51000 -185.54405 -185.54405 0.005259751 0.0073722475 0.0023902922 0.0060167134 -185.54405 0 51100 -185.54405 -185.54405 -1.3661755e-05 -6.9139715e-05 -7.4863902e-06 3.564084e-05 -185.54405 0 51200 -185.54405 -185.54405 -4.4233509e-07 -4.3096672e-07 -4.5566993e-07 -4.4036862e-07 -185.54405 0 51300 -185.54405 -185.54405 1.5697659e-07 4.1394437e-07 2.6544736e-07 -2.0846196e-07 -185.54405 0 51400 -185.54405 -185.54405 -9.32282e-08 -9.1420209e-07 2.6020861e-07 3.7430888e-07 -185.54405 0 51500 -185.54405 -185.54405 6.8064365e-09 3.0820314e-08 -1.67397e-08 6.3386954e-09 -185.54405 0 51600 -185.54405 -185.54405 -1.4409276e-08 -1.1825567e-08 -2.2229719e-08 -9.1725409e-09 -185.54405 0 51700 -185.54405 -185.54405 -3.040619e-09 3.9132643e-10 -4.0346567e-09 -5.4785268e-09 -185.54405 0 51800 -185.54405 -185.54405 -1.1529978e-10 -4.491495e-10 1.8061302e-10 -7.7362866e-11 -185.54405 0 51815 -185.54405 -185.54405 -8.5457822e-11 2.7467038e-11 -1.9747032e-10 -8.6370179e-11 -185.54405 0 Loop time of 16.8325 on 1 procs for 1332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.54398675 -185.544054247 -185.544054247 Force two-norm initial, final = 0.135142 1.21175e-12 Force max component initial, final = 0.102619 8.23383e-13 Final line search alpha, max atom move = 1 8.23383e-13 Iterations, force evaluations = 1332 2663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.152 | 15.152 | 15.152 | 0.0 | 90.02 Neigh | 0.10088 | 0.10088 | 0.10088 | 0.0 | 0.60 Comm | 0.35892 | 0.35892 | 0.35892 | 0.0 | 2.13 Output | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.00 Modify | 0.023178 | 0.023178 | 0.023178 | 0.0 | 0.14 Other | | 1.197 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51815 -185.541 -185.541 0.68428647 -9.6852668 3.7779807 7.9601456 -185.541 0 51900 -185.54101 -185.54101 -0.01481349 0.024976505 -0.032585489 -0.036831487 -185.54101 0 52000 -185.54101 -185.54101 -0.020440023 -0.016882797 -0.030399971 -0.014037299 -185.54101 0 52100 -185.54101 -185.54101 -0.01340362 0.016200831 -0.058654881 0.002243189 -185.54101 0 52200 -185.54101 -185.54101 0.0030073638 0.0082274455 -0.0046486303 0.0054432762 -185.54101 0 52300 -185.54101 -185.54101 -5.816474e-06 -0.00046880417 0.00064288594 -0.00019153119 -185.54101 0 52328 -185.54101 -185.54101 4.9762981e-07 -1.7240834e-06 4.6847777e-06 -1.4678049e-06 -185.54101 0 Loop time of 6.48076 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.541002636 -185.541014721 -185.541014721 Force two-norm initial, final = 0.0549767 7.3385e-08 Force max component initial, final = 0.0403873 1.95351e-08 Final line search alpha, max atom move = 1 1.95351e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8713 | 5.8713 | 5.8713 | 0.0 | 90.60 Neigh | 0.0077419 | 0.0077419 | 0.0077419 | 0.0 | 0.12 Comm | 0.12078 | 0.12078 | 0.12078 | 0.0 | 1.86 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.02 Other | | 0.4797 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52328 -185.54452 -185.54452 -7.4835722 -0.36280986 -4.4224806 -17.665426 -185.54452 0 52400 -185.54456 -185.54456 -0.065445401 -0.17214684 -0.30976992 0.28558055 -185.54456 0 52500 -185.54456 -185.54456 0.04801898 0.12517462 0.12552957 -0.10664724 -185.54456 0 52600 -185.54456 -185.54456 0.006183516 0.24385142 0.056841101 -0.28214197 -185.54456 0 52700 -185.54456 -185.54456 -0.15536306 -0.52832079 -0.089782802 0.1520144 -185.54456 0 52800 -185.54456 -185.54456 -0.017978506 0.054595806 -0.0075643422 -0.10096698 -185.54456 0 52900 -185.54456 -185.54456 -0.005868504 0.011873783 -0.018044302 -0.011434993 -185.54456 0 53000 -185.54456 -185.54456 -0.0024926196 0.00060901958 -0.0035215184 -0.00456536 -185.54456 0 53100 -185.54456 -185.54456 0.0027023512 0.0051176865 0.0040117437 -0.0010223768 -185.54456 0 53200 -185.54456 -185.54456 2.634091e-06 2.3686766e-06 2.8071373e-06 2.7264591e-06 -185.54456 0 53242 -185.54456 -185.54456 -1.9319484e-09 -3.4272596e-08 -5.4435505e-08 8.2912256e-08 -185.54456 0 Loop time of 11.7657 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544524484 -185.544563543 -185.544563543 Force two-norm initial, final = 0.0762739 1.27688e-09 Force max component initial, final = 0.0736648 3.45745e-10 Final line search alpha, max atom move = 1 3.45745e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.365 | 10.365 | 10.365 | 0.0 | 88.10 Neigh | 0.34366 | 0.34366 | 0.34366 | 0.0 | 2.92 Comm | 0.34437 | 0.34437 | 0.34437 | 0.0 | 2.93 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 0.02 Other | | 0.71 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 60 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 : 53242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53242 -185.55442 -185.55442 -5.4366917 13.960696 -14.462959 -15.807812 -185.55442 0 53300 -185.55447 -185.55447 -0.9163287 -0.50850341 -1.028014 -1.2124686 -185.55447 0 53400 -185.55447 -185.55447 0.36466048 -0.098111034 0.38377071 0.80832175 -185.55447 0 53500 -185.55447 -185.55447 0.0033530611 -0.082671938 0.39006749 -0.29733637 -185.55447 0 53600 -185.55447 -185.55447 0.03435372 0.0063286409 0.0536687 0.04306382 -185.55447 0 53700 -185.55447 -185.55447 -0.054259279 -0.021039862 -0.095366012 -0.046371963 -185.55447 0 53785 -185.55447 -185.55447 -0.00015008152 0.00012449323 -0.00022229063 -0.00035244716 -185.55447 0 Loop time of 6.97456 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 = -185.554417376 -185.55447149 -185.55447149 Force two-norm initial, final = 0.107546 2.77091e-06 Force max component initial, final = 0.0659144 1.46963e-06 Final line search alpha, max atom move = 1 1.46963e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1215 | 6.1215 | 6.1215 | 0.0 | 87.77 Neigh | 0.13765 | 0.13765 | 0.13765 | 0.0 | 1.97 Comm | 0.19291 | 0.19291 | 0.19291 | 0.0 | 2.77 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.02 Other | | 0.5211 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53785 -185.57033 -185.57033 -17.66951 12.873696 -25.205244 -40.676982 -185.57033 0 53800 -185.57047 -185.57047 1.2627799 1.390266 0.58248761 1.815586 -185.57047 0 53900 -185.57053 -185.57053 3.0258339 2.6502591 2.3189183 4.1083242 -185.57053 0 54000 -185.57054 -185.57054 -0.12041111 -0.064481693 0.011128058 -0.30787968 -185.57054 0 54100 -185.57054 -185.57054 -0.15163471 -0.12453258 -0.21922002 -0.11115154 -185.57054 0 54200 -185.57054 -185.57054 -0.00013067215 0.0035578845 -0.0058398224 0.0018899215 -185.57054 0 54300 -185.57054 -185.57054 -0.00071342602 -0.00071162278 -0.00074261199 -0.00068604328 -185.57054 0 54400 -185.57054 -185.57054 -3.0825252e-06 -9.5761864e-06 -1.3514871e-05 1.3843481e-05 -185.57054 0 54500 -185.57054 -185.57054 -1.1448271e-05 -1.0031944e-05 -1.0439419e-05 -1.3873448e-05 -185.57054 0 54512 -185.57054 -185.57054 1.0203233e-07 4.5822148e-08 1.7037327e-07 8.9901558e-08 -185.57054 0 Loop time of 9.6023 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.570329772 -185.570536685 -185.570536685 Force two-norm initial, final = 0.208015 2.32589e-08 Force max component initial, final = 0.169604 5.82152e-09 Final line search alpha, max atom move = 0.5 2.91076e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2783 | 8.2783 | 8.2783 | 0.0 | 86.21 Neigh | 0.3762 | 0.3762 | 0.3762 | 0.0 | 3.92 Comm | 0.36922 | 0.36922 | 0.36922 | 0.0 | 3.85 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.02 Other | | 0.5768 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 54512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54512 -185.59138 -185.59138 8.8935086 61.5095 -30.446606 -4.3823677 -185.59138 0 54600 -185.59156 -185.59156 -0.013091299 -0.28111285 0.38766285 -0.14582389 -185.59156 0 54700 -185.59157 -185.59157 -0.2694367 -0.043306548 -0.18164128 -0.58336227 -185.59157 0 54800 -185.59157 -185.59157 -0.017475972 -0.07035585 -0.13397073 0.15189867 -185.59157 0 54900 -185.59157 -185.59157 0.060740089 0.34366441 0.29285073 -0.45429488 -185.59157 0 55000 -185.59157 -185.59157 0.0037003543 -0.014009454 0.007607794 0.017502723 -185.59157 0 55100 -185.59157 -185.59157 0.00032105092 0.0066772026 -0.00012796137 -0.0055860885 -185.59157 0 55200 -185.59157 -185.59157 6.044817e-05 -4.743864e-05 0.00012722201 0.00010156114 -185.59157 0 55241 -185.59157 -185.59157 3.5465286e-09 -2.5976064e-08 2.4586974e-08 1.2028675e-08 -185.59157 0 Loop time of 9.40621 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.591382258 -185.591571512 -185.591571512 Force two-norm initial, final = 0.287755 5.39177e-08 Force max component initial, final = 0.256427 1.14515e-08 Final line search alpha, max atom move = 0.5 5.72575e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3379 | 8.3379 | 8.3379 | 0.0 | 88.64 Neigh | 0.36039 | 0.36039 | 0.36039 | 0.0 | 3.83 Comm | 0.28509 | 0.28509 | 0.28509 | 0.0 | 3.03 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.02 Other | | 0.4211 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 55241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55241 -185.61426 -185.61426 -7.9576809 51.633809 -39.028993 -36.477858 -185.61426 0 55300 -185.61453 -185.61453 0.94658123 3.9929726 1.0823493 -2.2355782 -185.61453 0 55400 -185.61454 -185.61454 0.64074646 1.332596 1.2881218 -0.69847839 -185.61454 0 55500 -185.61455 -185.61455 0.30228778 0.58763714 0.70302713 -0.38380094 -185.61455 0 55600 -185.61455 -185.61455 -0.0025879838 0.01182298 -0.019523592 -6.3339138e-05 -185.61455 0 55700 -185.61455 -185.61455 0.0065126699 -0.0020876211 0.016529618 0.0050960126 -185.61455 0 55800 -185.61455 -185.61455 0.0025061378 -0.002271157 0.0042231235 0.0055664469 -185.61455 0 55900 -185.61455 -185.61455 0.00069403817 0.0012615103 0.00012876737 0.00069183679 -185.61455 0 55976 -185.61455 -185.61455 -4.0871335e-08 1.1869751e-06 9.0554036e-07 -2.2151295e-06 -185.61455 0 Loop time of 10.2749 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.614257906 -185.614547194 -185.614547194 Force two-norm initial, final = 0.311204 5.56834e-08 Force max component initial, final = 0.215272 1.38363e-08 Final line search alpha, max atom move = 0.5 6.91816e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3142 | 8.3142 | 8.3142 | 0.0 | 80.92 Neigh | 1.0306 | 1.0306 | 1.0306 | 0.0 | 10.03 Comm | 0.32882 | 0.32882 | 0.32882 | 0.0 | 3.20 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 0.01 Other | | 0.5995 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 55976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55976 -185.6362 -185.6362 4.6477679 66.114826 -44.473138 -7.6983842 -185.6362 0 56000 -185.63641 -185.63641 0.37083313 1.9471632 -1.0939922 0.25932839 -185.63641 0 56100 -185.63643 -185.63643 0.037672017 -0.34918186 -0.36947705 0.83167496 -185.63643 0 56200 -185.63643 -185.63643 -0.4294756 -0.27235789 -0.27925163 -0.73681728 -185.63643 0 56300 -185.63644 -185.63644 0.018545658 0.29576296 0.11049534 -0.35062133 -185.63644 0 56400 -185.63644 -185.63644 0.040744976 0.52429676 0.3267488 -0.72881063 -185.63644 0 56500 -185.63644 -185.63644 -0.03839141 -0.022311724 -0.045232788 -0.047629719 -185.63644 0 56556 -185.63644 -185.63644 0.0090807225 0.0075977545 0.014424825 0.0052195879 -185.63644 0 Loop time of 7.78345 on 1 procs for 580 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 = -185.636198615 -185.636438409 -185.636438409 Force two-norm initial, final = 0.334795 7.59927e-05 Force max component initial, final = 0.275627 6.01566e-05 Final line search alpha, max atom move = 1 6.01566e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4966 | 6.4966 | 6.4966 | 0.0 | 83.47 Neigh | 0.60716 | 0.60716 | 0.60716 | 0.0 | 7.80 Comm | 0.25312 | 0.25312 | 0.25312 | 0.0 | 3.25 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.02 Other | | 0.4251 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 56556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56556 -185.65353 -185.65353 -5.9302658 60.725029 -50.460492 -28.055334 -185.65353 0 56600 -185.65374 -185.65374 0.028153951 0.75597479 0.76285394 -1.4343669 -185.65374 0 56700 -185.65375 -185.65375 0.012515667 -0.0022598354 -0.069599355 0.10940619 -185.65375 0 56800 -185.65375 -185.65375 -0.0069190411 -0.0019501699 -0.010486305 -0.0083206487 -185.65375 0 56900 -185.65375 -185.65375 -0.0077760978 -0.008507403 -0.0053411808 -0.0094797096 -185.65375 0 57000 -185.65375 -185.65375 -4.3372055e-06 -2.802047e-05 2.2282961e-08 1.498657e-05 -185.65375 0 57100 -185.65375 -185.65375 2.2372103e-07 4.0847151e-07 3.6658869e-07 -1.0389712e-07 -185.65375 0 57200 -185.65375 -185.65375 -7.7327485e-09 -9.6351769e-09 -7.1003623e-09 -6.4627065e-09 -185.65375 0 57300 -185.65375 -185.65375 -6.0973207e-10 -1.5389325e-09 -9.2027865e-10 6.3001494e-10 -185.65375 0 57400 -185.65375 -185.65375 -5.6441081e-10 -1.4769923e-09 -1.2715569e-09 1.0553168e-09 -185.65375 0 57409 -185.65375 -185.65375 1.1729984e-09 2.0400853e-09 -5.3697939e-10 2.0158895e-09 -185.65375 0 Loop time of 11.1023 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 = -185.653525451 -185.653748721 -185.653748721 Force two-norm initial, final = 0.350072 1.24518e-11 Force max component initial, final = 0.253167 8.50155e-12 Final line search alpha, max atom move = 1 8.50155e-12 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6813 | 9.6813 | 9.6813 | 0.0 | 87.20 Neigh | 0.24868 | 0.24868 | 0.24868 | 0.0 | 2.24 Comm | 0.31336 | 0.31336 | 0.31336 | 0.0 | 2.82 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.02 Other | | 0.8568 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 74 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 : 57409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57409 -185.66245 -185.66245 -2.9781075 59.281596 -53.839456 -14.376462 -185.66245 0 57500 -185.66258 -185.66258 0.050182765 0.10589321 0.054700015 -0.010044928 -185.66258 0 57600 -185.66258 -185.66258 -0.035332718 -0.033529644 -0.039610779 -0.032857732 -185.66258 0 57700 -185.66258 -185.66258 -0.020947924 -0.012790001 -0.03086669 -0.019187081 -185.66258 0 57800 -185.66258 -185.66258 2.4225081e-05 0.00084566127 0.00058173745 -0.0013547235 -185.66258 0 57888 -185.66258 -185.66258 1.2144667e-05 -0.0002852555 0.00026417786 5.7511634e-05 -185.66258 0 Loop time of 6.15563 on 1 procs for 479 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 = -185.662454811 -185.662582362 -185.662582362 Force two-norm initial, final = 0.339408 1.64941e-06 Force max component initial, final = 0.247137 1.18871e-06 Final line search alpha, max atom move = 1 1.18871e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4486 | 5.4486 | 5.4486 | 0.0 | 88.51 Neigh | 0.18087 | 0.18087 | 0.18087 | 0.0 | 2.94 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 1.75 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.02 Other | | 0.4173 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22537 ave 22537 max 22537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22537 Ave neighs/atom = 194.284 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 : 57888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57888 -185.65949 -185.65949 1.0737726 53.334425 -55.181189 5.0680826 -185.65949 0 57900 -185.65958 -185.65958 0.41120879 0.5122071 0.050600426 0.67081884 -185.65958 0 58000 -185.65958 -185.65958 0.24869137 0.54150056 -0.17339181 0.37796535 -185.65958 0 58100 -185.65958 -185.65958 -0.015405092 0.023298904 -0.04604973 -0.023464449 -185.65958 0 58200 -185.65958 -185.65958 -0.020509535 -0.0089969781 0.0047683217 -0.057299949 -185.65958 0 58300 -185.65958 -185.65958 -0.0023800413 -0.0047104284 -0.0038541199 0.0014244243 -185.65958 0 58400 -185.65958 -185.65958 0.00035216574 -4.5602819e-05 0.0024410212 -0.0013389211 -185.65958 0 58479 -185.65958 -185.65958 0.00033039663 0.00043556757 0.00010652466 0.00044909766 -185.65958 0 Loop time of 7.49586 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.65949027 -185.659581083 -185.659581083 Force two-norm initial, final = 0.32069 3.45893e-06 Force max component initial, final = 0.230037 1.87215e-06 Final line search alpha, max atom move = 1 1.87215e-06 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7566 | 6.7566 | 6.7566 | 0.0 | 90.14 Neigh | 0.048639 | 0.048639 | 0.048639 | 0.0 | 0.65 Comm | 0.16931 | 0.16931 | 0.16931 | 0.0 | 2.26 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.02 Other | | 0.5199 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58479 -185.64196 -185.64196 5.995459 43.105537 -54.372867 29.253707 -185.64196 0 58500 -185.64215 -185.64215 3.3424278 5.3909177 4.7532639 -0.11689835 -185.64215 0 58600 -185.64218 -185.64218 -0.4549378 -0.42590468 -0.67705164 -0.26185708 -185.64218 0 58700 -185.64218 -185.64218 0.026760255 0.16938596 -0.010121458 -0.078983737 -185.64218 0 58800 -185.64218 -185.64218 0.021218595 0.048499977 0.015083041 7.2766781e-05 -185.64218 0 58900 -185.64218 -185.64218 -0.00048619104 -0.00029935122 -0.00056188995 -0.00059733195 -185.64218 0 59000 -185.64218 -185.64218 -9.4793081e-06 -1.7580922e-05 -8.9960277e-07 -9.9573996e-06 -185.64218 0 59100 -185.64218 -185.64218 -6.35878e-07 4.8515072e-07 6.2443061e-07 -3.0172153e-06 -185.64218 0 59200 -185.64218 -185.64218 -1.8952158e-09 1.2372599e-08 -8.9937825e-09 -9.0644637e-09 -185.64218 0 59300 -185.64218 -185.64218 -1.2350962e-08 -2.8222863e-08 -2.1729255e-09 -6.6570971e-09 -185.64218 0 59400 -185.64218 -185.64218 7.1851997e-11 -1.2193367e-10 4.9145167e-10 -1.5396201e-10 -185.64218 0 59466 -185.64218 -185.64218 2.2916231e-10 1.7580174e-10 3.3220337e-10 1.7948181e-10 -185.64218 0 Loop time of 12.7397 on 1 procs for 987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.641955822 -185.642179075 -185.642179075 Force two-norm initial, final = 0.314882 2.17069e-12 Force max component initial, final = 0.226669 1.38543e-12 Final line search alpha, max atom move = 1 1.38543e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.075 | 11.075 | 11.075 | 0.0 | 86.93 Neigh | 0.26259 | 0.26259 | 0.26259 | 0.0 | 2.06 Comm | 0.39279 | 0.39279 | 0.39279 | 0.0 | 3.08 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.022449 | 0.022449 | 0.022449 | 0.0 | 0.18 Other | | 0.9867 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59466 -185.60853 -185.60853 11.397206 29.404321 -51.513035 56.300332 -185.60853 0 59500 -185.60909 -185.60909 0.089759762 0.2372053 -0.73508714 0.76716113 -185.60909 0 59600 -185.60914 -185.60914 -1.3754747 -1.1665252 -1.2139145 -1.7459844 -185.60914 0 59700 -185.60914 -185.60914 0.22548624 0.45449943 0.19718737 0.024771922 -185.60914 0 59800 -185.60914 -185.60914 0.022406499 0.0060946817 0.023969262 0.037155553 -185.60914 0 59900 -185.60914 -185.60914 0.014127592 0.0037995285 0.027499265 0.011083983 -185.60914 0 59977 -185.60914 -185.60914 -0.00013575395 2.1803867e-05 -5.2063936e-06 -0.00042385933 -185.60914 0 Loop time of 6.99484 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 = -185.608534863 -185.609138574 -185.609138574 Force two-norm initial, final = 0.344078 4.90455e-06 Force max component initial, final = 0.234716 1.76682e-06 Final line search alpha, max atom move = 1 1.76682e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8784 | 5.8784 | 5.8784 | 0.0 | 84.04 Neigh | 0.43468 | 0.43468 | 0.43468 | 0.0 | 6.21 Comm | 0.11498 | 0.11498 | 0.11498 | 0.0 | 1.64 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.02 Other | | 0.5655 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 109 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 : 59977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59977 -185.55966 -185.55966 10.661844 11.345468 -49.148722 69.788786 -185.55966 0 60000 -185.56064 -185.56064 0.88266229 -4.3715389 -3.0495507 10.069077 -185.56064 0 60100 -185.56084 -185.56084 -5.6619048 -8.7767457 -7.0868887 -1.12208 -185.56084 0 60200 -185.56085 -185.56085 -0.01005383 -0.17218592 -0.09679187 0.2388163 -185.56085 0 60300 -185.56085 -185.56085 -0.059320568 -0.10757325 0.11791742 -0.18830588 -185.56085 0 60400 -185.56085 -185.56085 -0.010854559 -0.019878846 -0.059274104 0.046589273 -185.56085 0 60500 -185.56085 -185.56085 -7.0823702e-05 0.00039420736 0.0013572526 -0.0019639311 -185.56085 0 60600 -185.56085 -185.56085 0.00012069728 0.00050000254 -1.38017e-05 -0.00012410901 -185.56085 0 60700 -185.56085 -185.56085 -4.857188e-06 -8.2631148e-05 5.76394e-05 1.0420184e-05 -185.56085 0 60800 -185.56085 -185.56085 -4.9436944e-08 -6.7528068e-08 -4.8302079e-08 -3.2480686e-08 -185.56085 0 60850 -185.56085 -185.56085 -8.6602443e-09 -3.1866753e-08 2.1670287e-08 -1.5784267e-08 -185.56085 0 Loop time of 11.7313 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 = -185.559664484 -185.560854351 -185.560854351 Force two-norm initial, final = 0.365202 2.8701e-10 Force max component initial, final = 0.290977 1.32878e-10 Final line search alpha, max atom move = 1 1.32878e-10 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.112 | 10.112 | 10.112 | 0.0 | 86.20 Neigh | 0.62111 | 0.62111 | 0.62111 | 0.0 | 5.29 Comm | 0.33681 | 0.33681 | 0.33681 | 0.0 | 2.87 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0017865 | 0.0017865 | 0.0017865 | 0.0 | 0.02 Other | | 0.6591 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 168 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 : 60850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60850 -185.49752 -185.49752 15.391388 -4.7568619 -43.476314 94.407341 -185.49752 0 60900 -185.49922 -185.49922 0.12636635 2.8273234 -4.4853171 2.0370928 -185.49922 0 61000 -185.49929 -185.49929 -0.10339181 -0.65386153 -0.47410489 0.81779098 -185.49929 0 61100 -185.4993 -185.4993 0.04703475 0.015486316 0.10837621 0.017241719 -185.4993 0 61200 -185.4993 -185.4993 -0.027386822 -0.080764195 -0.053058366 0.051662095 -185.4993 0 61300 -185.4993 -185.4993 0.010756495 0.0089297957 0.038827969 -0.015488279 -185.4993 0 61400 -185.4993 -185.4993 0.0015384592 0.00065132104 0.00074944605 0.0032146104 -185.4993 0 61500 -185.4993 -185.4993 0.00026397615 0.00022799643 0.00024170091 0.0003222311 -185.4993 0 61600 -185.4993 -185.4993 -4.1854861e-07 -1.3930465e-06 1.0070424e-07 3.669641e-08 -185.4993 0 61690 -185.4993 -185.4993 2.1580299e-07 7.0448786e-07 -3.9222824e-07 3.3514934e-07 -185.4993 0 Loop time of 11.4407 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.497524946 -185.499300433 -185.499300433 Force two-norm initial, final = 0.442404 3.70485e-09 Force max component initial, final = 0.393678 2.93833e-09 Final line search alpha, max atom move = 1 2.93833e-09 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7706 | 9.7706 | 9.7706 | 0.0 | 85.40 Neigh | 0.75078 | 0.75078 | 0.75078 | 0.0 | 6.56 Comm | 0.30386 | 0.30386 | 0.30386 | 0.0 | 2.66 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.19 Other | | 0.593 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 61690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61690 -185.4251 -185.4251 23.282702 -18.220528 -35.855347 123.92398 -185.4251 0 61700 -185.42704 -185.42704 2.0743647 -16.443717 27.726876 -5.0600641 -185.42704 0 61800 -185.42761 -185.42761 0.23912036 -0.26768672 -1.2734734 2.2585212 -185.42761 0 61900 -185.42766 -185.42766 0.80627494 -0.27340442 -0.21247568 2.9047049 -185.42766 0 62000 -185.42767 -185.42767 0.58233218 -0.18508634 0.077331125 1.8547518 -185.42767 0 62100 -185.42768 -185.42768 0.16002304 -0.36492735 1.0214568 -0.17646032 -185.42768 0 62200 -185.42768 -185.42768 0.0023595651 -0.0055794153 0.010360153 0.0022979577 -185.42768 0 62300 -185.42768 -185.42768 0.018580846 -0.0070359625 0.038541392 0.024237108 -185.42768 0 62400 -185.42768 -185.42768 -0.00013851626 -0.00015602909 -0.0001112927 -0.000148227 -185.42768 0 62475 -185.42768 -185.42768 9.8368185e-06 5.908531e-06 1.0564801e-05 1.3037124e-05 -185.42768 0 Loop time of 12.05 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.42510012 -185.427676508 -185.427676508 Force two-norm initial, final = 0.553119 4.76986e-07 Force max component initial, final = 0.516843 1.05632e-07 Final line search alpha, max atom move = 0.5 5.2816e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0637 | 9.0637 | 9.0637 | 0.0 | 75.22 Neigh | 1.8015 | 1.8015 | 1.8015 | 0.0 | 14.95 Comm | 0.4042 | 0.4042 | 0.4042 | 0.0 | 3.35 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.01 Other | | 0.7787 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 445 Dangerous builds = 354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62475 -185.34694 -185.34694 23.623411 -25.199865 -28.786567 124.85667 -185.34694 0 62500 -185.34965 -185.34965 19.607087 21.634283 -5.4723982 42.659376 -185.34965 0 62600 -185.35005 -185.35005 -5.9670598 -8.6932163 -1.5963928 -7.6115704 -185.35005 0 62700 -185.35007 -185.35007 -0.23393291 -0.22717784 0.10497332 -0.57959422 -185.35007 0 62800 -185.35007 -185.35007 0.014902299 -0.073733036 0.045225936 0.073213996 -185.35007 0 62900 -185.35007 -185.35007 -0.043811203 -0.041316322 -0.016956265 -0.073161021 -185.35007 0 63000 -185.35007 -185.35007 -0.0051036086 0.014247159 0.049638899 -0.079196884 -185.35007 0 63100 -185.35007 -185.35007 0.0032542105 0.0026954295 0.0036563219 0.0034108801 -185.35007 0 63129 -185.35007 -185.35007 -0.00070546532 -0.0006384632 -0.0007552137 -0.00072271905 -185.35007 0 Loop time of 9.02972 on 1 procs for 654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.346944641 -185.350074828 -185.350074828 Force two-norm initial, final = 0.556066 6.18852e-06 Force max component initial, final = 0.520853 3.15154e-06 Final line search alpha, max atom move = 1 3.15154e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5339 | 7.5339 | 7.5339 | 0.0 | 83.43 Neigh | 0.7774 | 0.7774 | 0.7774 | 0.0 | 8.61 Comm | 0.12182 | 0.12182 | 0.12182 | 0.0 | 1.35 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.01 Other | | 0.5949 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 168 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 : 63129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63129 -185.2673 -185.2673 24.462913 -37.664885 -24.186663 135.24029 -185.2673 0 63200 -185.27063 -185.27063 0.8744184 16.226044 -13.364654 -0.23813439 -185.27063 0 63300 -185.27076 -185.27076 -1.81302 -2.422307 -2.5115831 -0.50517002 -185.27076 0 63400 -185.27084 -185.27084 -2.3908941 -4.9196004 -4.8640209 2.610939 -185.27084 0 63500 -185.27088 -185.27088 0.67562868 1.3707373 2.429788 -1.7736393 -185.27088 0 63600 -185.27089 -185.27089 -0.16480722 -0.26688004 0.17441749 -0.4019591 -185.27089 0 63700 -185.27089 -185.27089 0.087610645 0.052241745 0.058727589 0.1518626 -185.27089 0 63800 -185.27089 -185.27089 0.13064943 0.14395121 0.15769944 0.090297623 -185.27089 0 63900 -185.27089 -185.27089 -0.013419412 0.00050767776 0.0078087727 -0.048574686 -185.27089 0 64000 -185.27089 -185.27089 -0.0008630059 0.0082166228 0.014722348 -0.025527988 -185.27089 0 64100 -185.27089 -185.27089 0.038663333 0.097374655 -0.0025214131 0.021136757 -185.27089 0 64200 -185.27089 -185.27089 -0.018243418 -0.024421786 -0.027121012 -0.0031874575 -185.27089 0 64300 -185.27089 -185.27089 -0.009862595 -0.00092019221 -0.0046073577 -0.024060235 -185.27089 0 64400 -185.27089 -185.27089 0.004355761 0.0049154642 0.011449807 -0.0032979882 -185.27089 0 64500 -185.27089 -185.27089 0.0097588549 0.0040852042 0.010102439 0.015088921 -185.27089 0 64600 -185.27089 -185.27089 0.00019090286 -0.00037251511 0.00080795717 0.00013726653 -185.27089 0 64700 -185.27089 -185.27089 1.835605e-08 3.0305198e-08 -3.9620349e-09 2.8724988e-08 -185.27089 0 64717 -185.27089 -185.27089 -7.5089577e-08 -1.2172756e-06 1.7042142e-06 -7.1220726e-07 -185.27089 0 Loop time of 22.3509 on 1 procs for 1588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.267298845 -185.270890278 -185.270890278 Force two-norm initial, final = 0.605727 9.54473e-09 Force max component initial, final = 0.564335 7.11424e-09 Final line search alpha, max atom move = 1 7.11424e-09 Iterations, force evaluations = 1588 3175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.95 | 17.95 | 17.95 | 0.0 | 80.31 Neigh | 2.3425 | 2.3425 | 2.3425 | 0.0 | 10.48 Comm | 0.70157 | 0.70157 | 0.70157 | 0.0 | 3.14 Output | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.00 Modify | 0.039949 | 0.039949 | 0.039949 | 0.0 | 0.18 Other | | 1.316 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 508 Dangerous builds = 401 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64717 -185.19062 -185.19062 31.824102 -33.447495 -16.992789 145.91259 -185.19062 0 64800 -185.19393 -185.19393 2.2545855 2.0830634 -1.0694972 5.7501904 -185.19393 0 64900 -185.19408 -185.19408 -1.877864 -3.0895897 -2.9560362 0.41203387 -185.19408 0 65000 -185.19411 -185.19411 -0.96599999 -1.8347189 -2.0188554 0.95557426 -185.19411 0 65100 -185.19413 -185.19413 -2.3049873 -2.404251 -2.7121327 -1.7985781 -185.19413 0 65200 -185.19414 -185.19414 1.6355437 1.692495 2.0427371 1.1713992 -185.19414 0 65300 -185.19414 -185.19414 -0.05240568 -0.69007942 0.40079168 0.1320707 -185.19414 0 65400 -185.19414 -185.19414 -0.0055973899 0.013776139 -0.17807191 0.1475036 -185.19414 0 65500 -185.19414 -185.19414 -0.011915504 -0.0023922858 -0.016449098 -0.016905129 -185.19414 0 65600 -185.19414 -185.19414 -0.0085269966 -0.024828523 0.0072110904 -0.0079635572 -185.19414 0 65700 -185.19414 -185.19414 0.010779109 0.012207107 0.017822964 0.0023072557 -185.19414 0 65800 -185.19414 -185.19414 -6.9774183e-05 -0.00091042105 -1.3723545e-05 0.00071482205 -185.19414 0 65900 -185.19414 -185.19414 -2.9736216e-06 -1.4823038e-05 3.6784274e-06 2.2237458e-06 -185.19414 0 66000 -185.19414 -185.19414 -2.4827794e-09 5.8733078e-09 -9.907593e-08 8.5754284e-08 -185.19414 0 66099 -185.19414 -185.19414 -1.5323494e-09 -1.2983076e-09 -2.4846891e-09 -8.1405167e-10 -185.19414 0 Loop time of 19.9655 on 1 procs for 1382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.190622096 -185.194143231 -185.194143231 Force two-norm initial, final = 0.639434 1.48681e-11 Force max component initial, final = 0.609113 1.03767e-11 Final line search alpha, max atom move = 1 1.03767e-11 Iterations, force evaluations = 1382 2763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.628 | 15.628 | 15.628 | 0.0 | 78.28 Neigh | 2.4331 | 2.4331 | 2.4331 | 0.0 | 12.19 Comm | 0.56053 | 0.56053 | 0.56053 | 0.0 | 2.81 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.0028501 | 0.0028501 | 0.0028501 | 0.0 | 0.01 Other | | 1.34 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 554 Dangerous builds = 442 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66099 -185.11966 -185.11966 25.878142 -36.035961 -14.314892 127.98528 -185.11966 0 66100 -185.11983 -185.11983 -17.111686 -20.634818 -14.13838 -16.561859 -185.11983 0 66200 -185.12244 -185.12244 -1.6514696 -0.49526203 -0.072953129 -4.3861936 -185.12244 0 66300 -185.12248 -185.12248 -1.9833481 -1.3082392 -1.4477804 -3.1940249 -185.12248 0 66400 -185.12249 -185.12249 -0.86267922 -0.51710839 -0.44172191 -1.6292073 -185.12249 0 66500 -185.12249 -185.12249 -0.21524859 -0.33873076 -0.23632637 -0.07068865 -185.12249 0 66600 -185.12249 -185.12249 0.14907111 0.23139584 0.22416837 -0.0083508973 -185.12249 0 66700 -185.12249 -185.12249 0.2012034 0.16381805 0.24117045 0.19862169 -185.12249 0 66800 -185.12249 -185.12249 -0.15587705 -0.19331082 -0.21154907 -0.062771249 -185.12249 0 66900 -185.12249 -185.12249 -0.02618978 -0.027042622 -0.022603695 -0.028923022 -185.12249 0 67000 -185.12249 -185.12249 -0.0061748431 0.0015470814 0.0017890141 -0.021860625 -185.12249 0 67100 -185.12249 -185.12249 -0.001698558 -0.0042477191 -0.0021728517 0.0013248967 -185.12249 0 67200 -185.12249 -185.12249 0.00058729528 0.0079784729 0.0062867147 -0.012503302 -185.12249 0 67300 -185.12249 -185.12249 0.0012862979 0.0019831363 0.00056809284 0.0013076646 -185.12249 0 67377 -185.12249 -185.12249 9.2803975e-05 0.00011085583 0.00011050742 5.7048673e-05 -185.12249 0 Loop time of 17.8995 on 1 procs for 1278 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.119658387 -185.122494166 -185.122494166 Force two-norm initial, final = 0.568693 7.07491e-07 Force max component initial, final = 0.534518 4.63223e-07 Final line search alpha, max atom move = 1 4.63223e-07 Iterations, force evaluations = 1278 2555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.582 | 14.582 | 14.582 | 0.0 | 81.46 Neigh | 1.6666 | 1.6666 | 1.6666 | 0.0 | 9.31 Comm | 0.51947 | 0.51947 | 0.51947 | 0.0 | 2.90 Output | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.00 Modify | 0.043468 | 0.043468 | 0.043468 | 0.0 | 0.24 Other | | 1.088 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 398 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67377 -185.05481 -185.05481 11.67069 -54.341016 -13.911577 103.26466 -185.05481 0 67400 -185.05654 -185.05654 14.725771 28.810621 13.15256 2.2141307 -185.05654 0 67500 -185.05679 -185.05679 3.555924 7.3228935 4.2788771 -0.9339986 -185.05679 0 67600 -185.05682 -185.05682 1.4286652 2.9195728 3.7916928 -2.4252701 -185.05682 0 67700 -185.05684 -185.05684 0.43910594 0.93822272 0.7255343 -0.3464392 -185.05684 0 67800 -185.05684 -185.05684 0.084062712 0.040165167 0.15246794 0.059555027 -185.05684 0 67900 -185.05684 -185.05684 0.057338251 0.10599864 0.03908562 0.026930494 -185.05684 0 68000 -185.05684 -185.05684 0.056164495 0.052776048 0.080677999 0.03503944 -185.05684 0 68100 -185.05684 -185.05684 0.005740316 -0.180927 0.10267204 0.095475914 -185.05684 0 68200 -185.05684 -185.05684 -0.077806822 -0.22203408 -0.099474532 0.088088145 -185.05684 0 68300 -185.05684 -185.05684 0.005240041 0.028104986 -0.021799867 0.0094150037 -185.05684 0 68400 -185.05684 -185.05684 0.019071007 0.035198927 0.0020634491 0.019950645 -185.05684 0 68500 -185.05684 -185.05684 0.0019040804 -0.0034265191 0.0063577286 0.0027810317 -185.05684 0 68600 -185.05684 -185.05684 3.6430944e-05 6.0864089e-05 3.4019062e-05 1.4409681e-05 -185.05684 0 68651 -185.05684 -185.05684 -1.377408e-06 -1.290221e-05 1.45147e-05 -5.7447144e-06 -185.05684 0 Loop time of 18.0296 on 1 procs for 1274 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.054812995 -185.056844991 -185.056844991 Force two-norm initial, final = 0.499977 8.53416e-08 Force max component initial, final = 0.431421 6.06492e-08 Final line search alpha, max atom move = 1 6.06492e-08 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.456 | 14.456 | 14.456 | 0.0 | 80.18 Neigh | 1.9451 | 1.9451 | 1.9451 | 0.0 | 10.79 Comm | 0.51722 | 0.51722 | 0.51722 | 0.0 | 2.87 Output | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.00 Modify | 0.002615 | 0.002615 | 0.002615 | 0.0 | 0.01 Other | | 1.108 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 418 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68651 -184.99806 -184.99806 0.5846683 -52.989088 -21.808492 76.551585 -184.99806 0 68700 -184.99938 -184.99938 0.025731696 0.45391254 1.840921 -2.2176385 -184.99938 0 68800 -184.99945 -184.99945 -1.3832966 -2.0236897 -2.0264648 -0.099735366 -184.99945 0 68900 -184.99946 -184.99946 -1.8148885 -2.5252923 -2.4393608 -0.48001241 -184.99946 0 69000 -184.99947 -184.99947 0.036792651 -0.025367741 -0.057024825 0.19277052 -184.99947 0 69100 -184.99947 -184.99947 0.043095864 0.037944744 0.059343285 0.031999564 -184.99947 0 69200 -184.99947 -184.99947 0.0064904943 -0.012436746 -0.00097425042 0.03288248 -184.99947 0 69300 -184.99947 -184.99947 0.01941763 0.029220162 0.040543693 -0.011510966 -184.99947 0 69400 -184.99947 -184.99947 -0.0035777125 -0.0096788906 -0.0037331894 0.0026789424 -184.99947 0 69500 -184.99947 -184.99947 0.00045641443 0.00070739126 -0.00079060655 0.0014524586 -184.99947 0 69600 -184.99947 -184.99947 0.0028764006 0.0027090536 0.0028888119 0.0030313363 -184.99947 0 69621 -184.99947 -184.99947 0.0049135675 0.0028398086 0.0092368766 0.0026640173 -184.99947 0 Loop time of 14.1715 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.998057826 -184.999469726 -184.999469726 Force two-norm initial, final = 0.407741 4.25628e-05 Force max component initial, final = 0.31989 3.86011e-05 Final line search alpha, max atom move = 1 3.86011e-05 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.06 | 11.06 | 11.06 | 0.0 | 78.04 Neigh | 1.83 | 1.83 | 1.83 | 0.0 | 12.91 Comm | 0.46875 | 0.46875 | 0.46875 | 0.0 | 3.31 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.022415 | 0.022415 | 0.022415 | 0.0 | 0.16 Other | | 0.7905 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 408 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69621 -184.95091 -184.95091 3.0978089 -52.054489 -12.158786 73.506702 -184.95091 0 69700 -184.95187 -184.95187 -1.7069664 -2.4247791 -5.216832 2.5207119 -184.95187 0 69800 -184.95189 -184.95189 -0.58336795 -0.40695518 -0.68831378 -0.6548349 -184.95189 0 69900 -184.95189 -184.95189 0.092091393 0.12344388 0.053661008 0.099169286 -184.95189 0 70000 -184.95189 -184.95189 -0.010044684 0.058761689 -0.11575237 0.026856623 -184.95189 0 70100 -184.95189 -184.95189 -0.017203591 -0.026842322 -0.012173871 -0.012594578 -184.95189 0 70200 -184.95189 -184.95189 -8.6335441e-05 -0.0017414579 -0.0017255351 0.0032079866 -184.95189 0 70300 -184.95189 -184.95189 0.0018055478 0.0015951579 -0.0043612577 0.0081827432 -184.95189 0 70400 -184.95189 -184.95189 0.0077448275 0.0041065434 0.0092600513 0.0098678878 -184.95189 0 70488 -184.95189 -184.95189 -0.00056938579 -0.0019005338 0.00069640127 -0.00050402481 -184.95189 0 Loop time of 11.364 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 = -184.950909354 -184.951894493 -184.951894493 Force two-norm initial, final = 0.386033 9.56682e-06 Force max component initial, final = 0.307198 7.94529e-06 Final line search alpha, max atom move = 1 7.94529e-06 Iterations, force evaluations = 867 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5412 | 9.5412 | 9.5412 | 0.0 | 83.96 Neigh | 0.61078 | 0.61078 | 0.61078 | 0.0 | 5.37 Comm | 0.22676 | 0.22676 | 0.22676 | 0.0 | 2.00 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.02 Other | | 0.9832 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70488 -184.91396 -184.91396 3.5888668 -32.116776 -9.0778606 51.961237 -184.91396 0 70500 -184.91446 -184.91446 -0.91740082 -5.3169642 0.42874362 2.1360181 -184.91446 0 70600 -184.91456 -184.91456 2.0663132 2.6829608 3.3234178 0.19256099 -184.91456 0 70700 -184.91458 -184.91458 -0.011131291 -0.047425538 -0.085681682 0.099713346 -184.91458 0 70800 -184.91458 -184.91458 0.02418276 0.018019552 0.020534802 0.033993926 -184.91458 0 70900 -184.91458 -184.91458 -0.0016388986 -0.029430535 0.016872127 0.0076417124 -184.91458 0 71000 -184.91458 -184.91458 0.0048472385 -0.0033939961 0.0172194 0.00071631173 -184.91458 0 71100 -184.91458 -184.91458 -0.00046344248 -5.6493811e-05 0.00015759011 -0.0014914238 -184.91458 0 71200 -184.91458 -184.91458 -3.8150038e-08 -3.4761564e-07 -3.4466959e-07 5.7783512e-07 -184.91458 0 71215 -184.91458 -184.91458 -5.0023973e-09 1.0734298e-08 -1.1825691e-08 -1.3915799e-08 -184.91458 0 Loop time of 9.98721 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.913955504 -184.914580157 -184.914580157 Force two-norm initial, final = 0.263568 2.50244e-08 Force max component initial, final = 0.217179 5.61427e-09 Final line search alpha, max atom move = 0.5 2.80713e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2709 | 8.2709 | 8.2709 | 0.0 | 82.81 Neigh | 0.83112 | 0.83112 | 0.83112 | 0.0 | 8.32 Comm | 0.28584 | 0.28584 | 0.28584 | 0.0 | 2.86 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.021836 | 0.021836 | 0.021836 | 0.0 | 0.22 Other | | 0.5772 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 174 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 : 71215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71215 -184.88839 -184.88839 3.4981267 -18.225174 -13.773802 42.493356 -184.88839 0 71300 -184.88868 -184.88868 -1.5427914 -1.8210287 -0.17656779 -2.6307776 -184.88868 0 71400 -184.88868 -184.88868 0.0046762918 0.027993813 -0.068329046 0.054364109 -184.88868 0 71500 -184.88868 -184.88868 0.011106586 0.047176043 0.014145712 -0.028001998 -184.88868 0 71600 -184.88868 -184.88868 0.01854452 0.032580728 0.035385299 -0.012332467 -184.88868 0 71700 -184.88868 -184.88868 2.5615451e-05 -0.0011631389 0.00010168345 0.0011383018 -184.88868 0 71738 -184.88868 -184.88868 5.3123595e-05 -0.0001180072 4.6137347e-05 0.00023124064 -184.88868 0 Loop time of 6.83377 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.888387692 -184.888684879 -184.888684879 Force two-norm initial, final = 0.204861 1.16144e-06 Force max component initial, final = 0.177628 9.66541e-07 Final line search alpha, max atom move = 1 9.66541e-07 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9405 | 5.9405 | 5.9405 | 0.0 | 86.93 Neigh | 0.37668 | 0.37668 | 0.37668 | 0.0 | 5.51 Comm | 0.18155 | 0.18155 | 0.18155 | 0.0 | 2.66 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.02 Other | | 0.3338 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71738 -184.87524 -184.87524 -7.3139389 -30.182559 -12.911836 21.152578 -184.87524 0 71800 -184.87532 -184.87532 1.9291543 1.2952491 3.2239435 1.2682704 -184.87532 0 71900 -184.87532 -184.87532 0.0027964838 0.065074051 -0.29164394 0.23495934 -184.87532 0 72000 -184.87532 -184.87532 0.00055354374 0.0017976518 0.0032259979 -0.0033630185 -184.87532 0 72056 -184.87532 -184.87532 0.0011580658 0.001369253 0.0013956533 0.00070929118 -184.87532 0 Loop time of 4.19004 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.875240475 -184.875319992 -184.875319992 Force two-norm initial, final = 0.16427 1.20614e-05 Force max component initial, final = 0.126174 5.83414e-06 Final line search alpha, max atom move = 1 5.83414e-06 Iterations, force evaluations = 318 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6384 | 3.6384 | 3.6384 | 0.0 | 86.83 Neigh | 0.15057 | 0.15057 | 0.15057 | 0.0 | 3.59 Comm | 0.10865 | 0.10865 | 0.10865 | 0.0 | 2.59 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.02 Other | | 0.2917 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72056 -184.8742 -184.8742 0.38192517 -1.9555793 0.81627593 2.2850789 -184.8742 0 72100 -184.87421 -184.87421 -0.051469343 -0.052825041 -0.060447432 -0.041135556 -184.87421 0 72200 -184.87421 -184.87421 -0.26265878 -0.29002394 -0.41816669 -0.079785712 -184.87421 0 72300 -184.87421 -184.87421 -0.00042745199 0.049665331 -0.020681578 -0.030266108 -184.87421 0 72400 -184.87421 -184.87421 0.0003513767 -0.00085365278 1.0729678e-05 0.0018970532 -184.87421 0 72411 -184.87421 -184.87421 -1.7738644e-07 2.9685649e-06 -1.2123733e-07 -3.3794868e-06 -184.87421 0 Loop time of 4.45533 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.874204479 -184.874210985 -184.874210985 Force two-norm initial, final = 0.0140668 4.33224e-07 Force max component initial, final = 0.00955203 8.36971e-08 Final line search alpha, max atom move = 0.5 4.18486e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9691 | 3.9691 | 3.9691 | 0.0 | 89.09 Neigh | 0.0030398 | 0.0030398 | 0.0030398 | 0.0 | 0.07 Comm | 0.19376 | 0.19376 | 0.19376 | 0.0 | 4.35 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.02 Other | | 0.2885 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 72411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72411 -184.88519 -184.88519 14.262077 31.944455 13.699587 -2.8578099 -184.88519 0 72500 -184.88523 -184.88523 -0.037651072 -0.2449108 -0.038765008 0.17072259 -184.88523 0 72600 -184.88523 -184.88523 -0.043803699 0.020094139 0.13310692 -0.28461215 -184.88523 0 72700 -184.88523 -184.88523 -0.14735701 -0.29536949 -0.16053325 0.013831692 -184.88523 0 72800 -184.88523 -184.88523 -0.045348674 -0.15973607 0.21863827 -0.19494822 -184.88523 0 72900 -184.88523 -184.88523 -0.029129925 -0.092099083 0.011345715 -0.0066364087 -184.88523 0 73000 -184.88523 -184.88523 0.0029192057 0.010604618 -0.0093313897 0.0074843892 -184.88523 0 73100 -184.88523 -184.88523 0.0030943021 0.0046348327 0.0033082918 0.0013397818 -184.88523 0 73200 -184.88523 -184.88523 1.2220892e-06 3.3613587e-05 3.7483925e-05 -6.7431244e-05 -184.88523 0 73287 -184.88523 -184.88523 -1.422533e-08 1.2538336e-09 -2.8577529e-08 -1.5352295e-08 -184.88523 0 Loop time of 11.0476 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 = -184.885193061 -184.885229871 -184.885229871 Force two-norm initial, final = 0.146323 1.41044e-10 Force max component initial, final = 0.133534 1.19472e-10 Final line search alpha, max atom move = 1 1.19472e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9663 | 9.9663 | 9.9663 | 0.0 | 90.21 Neigh | 0.035744 | 0.035744 | 0.035744 | 0.0 | 0.32 Comm | 0.23766 | 0.23766 | 0.23766 | 0.0 | 2.15 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0017774 | 0.0017774 | 0.0017774 | 0.0 | 0.02 Other | | 0.8058 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73287 -184.90834 -184.90834 -0.3691835 25.300937 11.039298 -37.447786 -184.90834 0 73300 -184.90854 -184.90854 0.45578449 -3.9129844 4.5492885 0.73104934 -184.90854 0 73400 -184.90858 -184.90858 -0.86638918 -0.96418333 -1.764039 0.1290548 -184.90858 0 73500 -184.90858 -184.90858 0.46699105 0.33761025 0.28520729 0.77815562 -184.90858 0 73600 -184.90858 -184.90858 0.1034481 0.11193715 0.036934531 0.16147263 -184.90858 0 73700 -184.90858 -184.90858 0.23602011 0.16065562 0.25485337 0.29255135 -184.90858 0 73800 -184.90858 -184.90858 -0.0049947943 -0.0052450665 -0.0041974491 -0.0055418672 -184.90858 0 73900 -184.90858 -184.90858 -0.00019055893 0.00066960061 -0.0011316477 -0.00010962969 -184.90858 0 74000 -184.90858 -184.90858 3.3331716e-06 1.2764552e-05 -2.8249295e-06 5.9892031e-08 -184.90858 0 74100 -184.90858 -184.90858 9.1992266e-07 1.7359176e-06 1.7882236e-06 -7.6437324e-07 -184.90858 0 74152 -184.90858 -184.90858 -3.131599e-08 6.2708728e-08 8.8332171e-08 -2.4498887e-07 -184.90858 0 Loop time of 11.5506 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 = -184.908342895 -184.908583339 -184.908583339 Force two-norm initial, final = 0.197172 1.22353e-09 Force max component initial, final = 0.156557 1.02432e-09 Final line search alpha, max atom move = 1 1.02432e-09 Iterations, force evaluations = 865 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.783 | 9.783 | 9.783 | 0.0 | 84.70 Neigh | 0.64927 | 0.64927 | 0.64927 | 0.0 | 5.62 Comm | 0.24588 | 0.24588 | 0.24588 | 0.0 | 2.13 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.02 Other | | 0.8703 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 154 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 : 74152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74152 -184.94277 -184.94277 -10.392056 27.659262 1.2965677 -60.131999 -184.94277 0 74200 -184.94334 -184.94334 1.8587324 -0.1441274 1.3785619 4.3417626 -184.94334 0 74300 -184.94337 -184.94337 1.6445123 2.3214006 3.0318717 -0.41973539 -184.94337 0 74400 -184.94338 -184.94338 -0.57995959 -0.034801697 -0.50369913 -1.2013779 -184.94338 0 74500 -184.94338 -184.94338 0.036534373 0.072936465 0.041292832 -0.004626177 -184.94338 0 74600 -184.94338 -184.94338 -0.018674448 -0.015524625 0.034348143 -0.074846863 -184.94338 0 74700 -184.94338 -184.94338 0.039756449 -0.0028728616 0.03237241 0.0897698 -184.94338 0 74800 -184.94338 -184.94338 -0.016644025 -0.023481 -0.039690634 0.013239559 -184.94338 0 74900 -184.94338 -184.94338 0.0009735945 0.00042214623 0.001591449 0.00090718825 -184.94338 0 75000 -184.94338 -184.94338 0.00080099945 0.0045172087 0.0025240909 -0.0046383012 -184.94338 0 75100 -184.94338 -184.94338 -0.00028316196 -0.00050971574 -4.0755485e-05 -0.00029901465 -184.94338 0 75200 -184.94338 -184.94338 3.7017233e-07 -3.6877544e-09 1.1401383e-06 -2.5933511e-08 -184.94338 0 75300 -184.94338 -184.94338 4.5219554e-07 -2.7354278e-07 9.1823914e-07 7.1189025e-07 -184.94338 0 75317 -184.94338 -184.94338 -2.3510762e-07 -1.2538947e-08 1.8132539e-07 -8.7410931e-07 -184.94338 0 Loop time of 15.1666 on 1 procs for 1165 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.942773644 -184.943378059 -184.943378059 Force two-norm initial, final = 0.281116 3.74759e-09 Force max component initial, final = 0.251384 3.65448e-09 Final line search alpha, max atom move = 1 3.65448e-09 Iterations, force evaluations = 1165 2329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.298 | 13.298 | 13.298 | 0.0 | 87.68 Neigh | 0.59467 | 0.59467 | 0.59467 | 0.0 | 3.92 Comm | 0.32505 | 0.32505 | 0.32505 | 0.0 | 2.14 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 0.02 Other | | 0.9465 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 132 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 : 75317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75317 -184.98745 -184.98745 -17.784293 31.460911 4.7958051 -89.609595 -184.98745 0 75400 -184.98857 -184.98857 -0.71062449 -2.7053017 -0.3900802 0.96350843 -184.98857 0 75500 -184.9886 -184.9886 0.77792389 1.157724 1.3789323 -0.20288467 -184.9886 0 75600 -184.98862 -184.98862 1.3623808 1.9933457 1.6786125 0.41518428 -184.98862 0 75700 -184.98862 -184.98862 -3.9474254e-05 -0.023957927 -0.022013062 0.045852566 -184.98862 0 75800 -184.98862 -184.98862 -0.0079637511 -0.044749432 -0.049637775 0.070495954 -184.98862 0 75900 -184.98862 -184.98862 -0.020323527 -0.01181726 -0.010323442 -0.038829879 -184.98862 0 76000 -184.98862 -184.98862 0.0081063634 0.01538033 0.013915309 -0.004976549 -184.98862 0 76032 -184.98862 -184.98862 -3.8230894e-05 -0.00041321043 0.00042857556 -0.00013005781 -184.98862 0 Loop time of 10.6349 on 1 procs for 715 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 = -184.987451862 -184.988620152 -184.988620152 Force two-norm initial, final = 0.402814 5.8055e-06 Force max component initial, final = 0.374569 1.79117e-06 Final line search alpha, max atom move = 1 1.79117e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5268 | 8.5268 | 8.5268 | 0.0 | 80.18 Neigh | 1.2173 | 1.2173 | 1.2173 | 0.0 | 11.45 Comm | 0.41893 | 0.41893 | 0.41893 | 0.0 | 3.94 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.017785 | 0.017785 | 0.017785 | 0.0 | 0.17 Other | | 0.4539 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 344 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76032 -185.04182 -185.04182 -14.731682 40.325434 17.327296 -101.84777 -185.04182 0 76100 -185.04334 -185.04334 -3.2017804 -2.0585706 -5.3197371 -2.2270336 -185.04334 0 76200 -185.04338 -185.04338 1.4986156 2.9463508 2.4320274 -0.88253147 -185.04338 0 76300 -185.0434 -185.0434 1.6270977 2.1315089 2.3782989 0.37148521 -185.0434 0 76400 -185.04341 -185.04341 -0.34162152 0.96120728 0.31214774 -2.2982196 -185.04341 0 76500 -185.04341 -185.04341 0.37047747 0.30042849 0.19014765 0.62085627 -185.04341 0 76600 -185.04341 -185.04341 -0.0089653846 -0.012391065 -0.0026363379 -0.011868751 -185.04341 0 76700 -185.04341 -185.04341 -0.0018382794 -0.0026712759 -0.0010960831 -0.0017474793 -185.04341 0 76778 -185.04341 -185.04341 9.774549e-05 4.5845487e-05 -0.00027110162 0.0005184926 -185.04341 0 Loop time of 11.6963 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.041823608 -185.043408616 -185.043408616 Force two-norm initial, final = 0.469934 2.80672e-06 Force max component initial, final = 0.425615 2.16705e-06 Final line search alpha, max atom move = 1 2.16705e-06 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4502 | 8.4502 | 8.4502 | 0.0 | 72.25 Neigh | 2.1959 | 2.1959 | 2.1959 | 0.0 | 18.77 Comm | 0.4093 | 0.4093 | 0.4093 | 0.0 | 3.50 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.19 Other | | 0.6188 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 481 Dangerous builds = 385 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76778 -185.10459 -185.10459 -17.363706 47.133138 13.822701 -113.04696 -185.10459 0 76800 -185.10628 -185.10628 15.31596 9.0939544 20.693586 16.160341 -185.10628 0 76900 -185.1065 -185.1065 -1.9442952 -3.9706661 -3.4230794 1.5608598 -185.1065 0 77000 -185.10656 -185.10656 -3.8928103 -4.8793797 -5.2286217 -1.5704294 -185.10656 0 77100 -185.10658 -185.10658 -0.94732298 -1.5562018 -2.1754105 0.88964332 -185.10658 0 77200 -185.10659 -185.10659 0.18078303 0.090021352 -0.22085333 0.67318106 -185.10659 0 77300 -185.10659 -185.10659 0.25924371 0.27299461 0.27013799 0.23459853 -185.10659 0 77400 -185.1066 -185.1066 -0.12969584 -0.063582689 -0.43902803 0.1135232 -185.1066 0 77500 -185.1066 -185.1066 0.036802556 0.011751571 0.055548021 0.043108075 -185.1066 0 77600 -185.1066 -185.1066 0.0057052633 0.007825865 0.0059866556 0.0033032693 -185.1066 0 77700 -185.1066 -185.1066 0.018997738 0.033238904 -0.014280325 0.038034636 -185.1066 0 77800 -185.1066 -185.1066 0.0026432759 0.0027887402 0.0070943977 -0.0019533104 -185.1066 0 77900 -185.1066 -185.1066 7.9908499e-05 0.00045576563 0.00027893325 -0.00049497338 -185.1066 0 78000 -185.1066 -185.1066 2.6330517e-08 9.3014163e-07 1.8423045e-06 -2.6934545e-06 -185.1066 0 78092 -185.1066 -185.1066 2.8490539e-09 -9.1890596e-08 1.1371551e-07 -1.3277751e-08 -185.1066 0 Loop time of 18.9973 on 1 procs for 1314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.104592887 -185.106596371 -185.106596371 Force two-norm initial, final = 0.522682 6.16855e-10 Force max component initial, final = 0.472312 4.75008e-10 Final line search alpha, max atom move = 1 4.75008e-10 Iterations, force evaluations = 1314 2627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.575 | 14.575 | 14.575 | 0.0 | 76.72 Neigh | 2.3297 | 2.3297 | 2.3297 | 0.0 | 12.26 Comm | 0.64954 | 0.64954 | 0.64954 | 0.0 | 3.42 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.023193 | 0.023193 | 0.023193 | 0.0 | 0.12 Other | | 1.42 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 534 Dangerous builds = 451 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78092 -185.17453 -185.17453 -23.69324 49.182777 19.483645 -139.74614 -185.17453 0 78100 -185.17625 -185.17625 2.1593793 -1.0520374 7.5508219 -0.02064666 -185.17625 0 78200 -185.17715 -185.17715 -2.5160103 -0.9917884 -2.4547989 -4.1014438 -185.17715 0 78300 -185.17723 -185.17723 -2.7215542 -3.1025327 -0.56697551 -4.4951542 -185.17723 0 78400 -185.17724 -185.17724 0.025251038 0.43491441 0.3477993 -0.7069606 -185.17724 0 78500 -185.17724 -185.17724 -0.01204195 -0.0062419069 0.00088013537 -0.030764079 -185.17724 0 78600 -185.17725 -185.17725 -0.050818462 -0.026651303 -0.058683466 -0.067120618 -185.17725 0 78700 -185.17725 -185.17725 -0.041462482 -0.076919315 -0.028555413 -0.018912719 -185.17725 0 78800 -185.17725 -185.17725 -0.00035473181 0.010276549 -0.0068518709 -0.0044888732 -185.17725 0 78900 -185.17725 -185.17725 -5.2026619e-05 -1.9483242e-06 -6.4069536e-06 -0.00014772458 -185.17725 0 79000 -185.17725 -185.17725 1.7317223e-06 -7.8146696e-06 -3.3951251e-08 1.3043788e-05 -185.17725 0 79005 -185.17725 -185.17725 1.5235034e-06 6.3288055e-07 7.4980095e-07 3.1878287e-06 -185.17725 0 Loop time of 12.814 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 = -185.174533789 -185.177245458 -185.177245458 Force two-norm initial, final = 0.631975 1.57723e-08 Force max component initial, final = 0.583718 1.33187e-08 Final line search alpha, max atom move = 1 1.33187e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.296 | 10.296 | 10.296 | 0.0 | 80.35 Neigh | 1.1754 | 1.1754 | 1.1754 | 0.0 | 9.17 Comm | 0.54782 | 0.54782 | 0.54782 | 0.0 | 4.28 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 0.01 Other | | 0.7922 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 289 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79005 -185.25004 -185.25004 -35.437083 38.192857 16.205314 -160.70942 -185.25004 0 79100 -185.25338 -185.25338 -2.295345 -1.8200859 -5.7566759 0.69072669 -185.25338 0 79200 -185.25348 -185.25348 -0.17842755 -5.6246958 -1.9027842 6.9921974 -185.25348 0 79300 -185.2535 -185.2535 0.056500359 0.5703091 -0.133863 -0.26694502 -185.2535 0 79400 -185.2535 -185.2535 0.039667566 0.037288305 0.029329428 0.052384966 -185.2535 0 79500 -185.2535 -185.2535 -0.0041338175 -0.0020774392 0.009888474 -0.020212487 -185.2535 0 79600 -185.2535 -185.2535 -0.095651551 -0.080986191 -0.075578213 -0.13039025 -185.2535 0 79700 -185.2535 -185.2535 -0.086657439 -0.1367494 -0.012696051 -0.11052686 -185.2535 0 79800 -185.2535 -185.2535 0.0056841787 0.0040421676 0.0044856511 0.0085247175 -185.2535 0 79900 -185.2535 -185.2535 -2.0711565e-05 -4.2756977e-05 -1.0318264e-05 -9.0594543e-06 -185.2535 0 79914 -185.2535 -185.2535 5.0523173e-07 -2.1521787e-05 2.1283311e-05 1.7541707e-06 -185.2535 0 Loop time of 12.7484 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 = -185.250037492 -185.253499748 -185.253499748 Force two-norm initial, final = 0.701515 2.55278e-07 Force max component initial, final = 0.671101 8.98139e-08 Final line search alpha, max atom move = 1 8.98139e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.719 | 10.719 | 10.719 | 0.0 | 84.08 Neigh | 1.1401 | 1.1401 | 1.1401 | 0.0 | 8.94 Comm | 0.29408 | 0.29408 | 0.29408 | 0.0 | 2.31 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 0.01 Other | | 0.5929 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22489 ave 22489 max 22489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22489 Ave neighs/atom = 193.871 Neighbor list builds = 277 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79914 -185.32944 -185.32944 -30.441113 35.090865 17.940005 -144.35421 -185.32944 0 80000 -185.33249 -185.33249 -2.3811636 -1.7337141 -1.7180628 -3.6917138 -185.33249 0 80100 -185.33264 -185.33264 -2.7619498 -0.32061813 -0.1623801 -7.802851 -185.33264 0 80200 -185.33268 -185.33268 -1.2233828 -0.24669978 -0.23477506 -3.1886736 -185.33268 0 80300 -185.3327 -185.3327 -1.8284378 -1.8199808 -1.2118682 -2.4534643 -185.3327 0 80400 -185.3327 -185.3327 0.016727586 0.17244623 0.0039314063 -0.12619488 -185.3327 0 80500 -185.3327 -185.3327 0.098956124 0.20913027 -0.010151606 0.097889707 -185.3327 0 80600 -185.3327 -185.3327 -0.02716878 0.098959353 0.018557758 -0.19902345 -185.3327 0 80700 -185.3327 -185.3327 0.014863385 0.0079003049 0.02014726 0.016542589 -185.3327 0 80800 -185.3327 -185.3327 6.8367566e-06 -3.8204812e-05 -3.4927625e-06 6.2207845e-05 -185.3327 0 80900 -185.3327 -185.3327 4.7908682e-05 7.1917495e-05 1.4058884e-05 5.7749668e-05 -185.3327 0 81000 -185.3327 -185.3327 -4.5134351e-09 -1.5056877e-08 -1.0421856e-08 1.1938427e-08 -185.3327 0 81100 -185.3327 -185.3327 2.1795337e-08 -1.0925185e-08 5.1543432e-08 2.4767763e-08 -185.3327 0 81105 -185.3327 -185.3327 -1.1332726e-09 -1.5501479e-09 -9.6973165e-09 7.8476465e-09 -185.3327 0 Loop time of 17.76 on 1 procs for 1191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.329435885 -185.332699357 -185.332699357 Force two-norm initial, final = 0.634117 5.45678e-11 Force max component initial, final = 0.602551 4.04648e-11 Final line search alpha, max atom move = 1 4.04648e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.414 | 13.414 | 13.414 | 0.0 | 75.53 Neigh | 2.4771 | 2.4771 | 2.4771 | 0.0 | 13.95 Comm | 0.65918 | 0.65918 | 0.65918 | 0.0 | 3.71 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.043291 | 0.043291 | 0.043291 | 0.0 | 0.24 Other | | 1.166 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 580 Dangerous builds = 511 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81105 -185.40785 -185.40785 -34.142169 19.313488 19.356386 -141.09638 -185.40785 0 81200 -185.41083 -185.41083 -0.21054821 -4.9715085 -1.0931937 5.4330575 -185.41083 0 81300 -185.41093 -185.41093 2.5807577 -2.0182897 -0.50778448 10.268347 -185.41093 0 81400 -185.41102 -185.41102 1.1066199 0.31353043 -0.32116136 3.3274907 -185.41102 0 81500 -185.41104 -185.41104 -0.0097571246 -0.0039013785 -0.022113237 -0.0032567583 -185.41104 0 81600 -185.41104 -185.41104 -0.14924788 -0.051404396 -0.20385948 -0.19247977 -185.41104 0 81700 -185.41104 -185.41104 0.18279987 0.23204651 -0.01914241 0.33549552 -185.41104 0 81800 -185.41104 -185.41104 -0.058590191 -0.050185476 -0.096447851 -0.029137245 -185.41104 0 81900 -185.41104 -185.41104 -0.00042423579 0.0010339532 -0.00057257269 -0.0017340879 -185.41104 0 82000 -185.41104 -185.41104 -1.2300043e-05 -7.4135073e-06 -1.013857e-05 -1.9348053e-05 -185.41104 0 82100 -185.41104 -185.41104 -2.7403127e-09 9.9603206e-09 4.4678613e-09 -2.264912e-08 -185.41104 0 82200 -185.41104 -185.41104 -2.0161075e-09 -1.1711656e-09 -2.7704066e-09 -2.1067502e-09 -185.41104 0 82253 -185.41104 -185.41104 3.0251927e-09 1.7172532e-09 3.0239902e-09 4.3343346e-09 -185.41104 0 Loop time of 17.1004 on 1 procs for 1148 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.40785293 -185.411040509 -185.411040509 Force two-norm initial, final = 0.609361 2.54715e-11 Force max component initial, final = 0.588757 1.80898e-11 Final line search alpha, max atom move = 1 1.80898e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.108 | 13.108 | 13.108 | 0.0 | 76.65 Neigh | 2.6071 | 2.6071 | 2.6071 | 0.0 | 15.25 Comm | 0.47112 | 0.47112 | 0.47112 | 0.0 | 2.76 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.022813 | 0.022813 | 0.022813 | 0.0 | 0.13 Other | | 0.8908 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 553 Dangerous builds = 483 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82253 -185.48156 -185.48156 -26.305401 16.266554 30.160602 -125.34336 -185.48156 0 82300 -185.48401 -185.48401 -4.6159175 -4.6886375 -3.4354945 -5.7236204 -185.48401 0 82400 -185.48415 -185.48415 2.1039648 0.41818739 1.0767412 4.8169656 -185.48415 0 82500 -185.48422 -185.48422 1.7453244 0.27615831 -0.9076372 5.8674522 -185.48422 0 82600 -185.48423 -185.48423 0.39213393 0.067433642 -0.030564127 1.1395323 -185.48423 0 82700 -185.48423 -185.48423 0.05851761 0.10275255 0.2068475 -0.13404722 -185.48423 0 82800 -185.48423 -185.48423 0.038801913 -0.13695025 0.032823198 0.22053279 -185.48423 0 82900 -185.48423 -185.48423 0.050094351 0.060204781 0.086596677 0.0034815966 -185.48423 0 83000 -185.48423 -185.48423 -0.15260061 -0.24287154 -0.09338832 -0.12154197 -185.48423 0 83100 -185.48423 -185.48423 -0.00038876655 0.0043286284 -0.0022102799 -0.0032846482 -185.48423 0 83200 -185.48423 -185.48423 -0.0002286864 -6.5134755e-05 -0.00015444277 -0.00046648167 -185.48423 0 83225 -185.48423 -185.48423 -2.9022597e-05 -0.00027335592 2.7749778e-05 0.00015853835 -185.48423 0 Loop time of 14.7478 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.481564466 -185.484234452 -185.484234452 Force two-norm initial, final = 0.551066 1.9626e-06 Force max component initial, final = 0.52285 1.1398e-06 Final line search alpha, max atom move = 1 1.1398e-06 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 72.34 Neigh | 2.6654 | 2.6654 | 2.6654 | 0.0 | 18.07 Comm | 0.38764 | 0.38764 | 0.38764 | 0.0 | 2.63 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.018329 | 0.018329 | 0.018329 | 0.0 | 0.12 Other | | 1.007 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 530 Dangerous builds = 461 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83225 -185.54587 -185.54587 -20.99476 6.3994263 38.154972 -107.53868 -185.54587 0 83300 -185.54784 -185.54784 -7.0990729 -4.6372857 -9.9296329 -6.7303001 -185.54784 0 83400 -185.54788 -185.54788 0.73810872 0.19141629 0.11425675 1.9086531 -185.54788 0 83500 -185.5479 -185.5479 0.89839303 -0.2079723 0.0022771317 2.9008743 -185.5479 0 83600 -185.5479 -185.5479 0.032922628 0.041398297 0.018162216 0.039207371 -185.5479 0 83700 -185.5479 -185.5479 0.032355444 0.0027869269 0.11207663 -0.017797228 -185.5479 0 83800 -185.5479 -185.5479 0.00083009571 0.0015088509 4.5462969e-05 0.00093597329 -185.5479 0 83801 -185.5479 -185.5479 -0.0003364044 -0.00064640442 0.00069220683 -0.0010550156 -185.5479 0 Loop time of 9.15518 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545870328 -185.547901369 -185.547901369 Force two-norm initial, final = 0.484347 8.27726e-06 Force max component initial, final = 0.448466 4.40082e-06 Final line search alpha, max atom move = 1 4.40082e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4269 | 6.4269 | 6.4269 | 0.0 | 70.20 Neigh | 1.9013 | 1.9013 | 1.9013 | 0.0 | 20.77 Comm | 0.29323 | 0.29323 | 0.29323 | 0.0 | 3.20 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.01 Other | | 0.5323 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 394 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83801 -185.59731 -185.59731 -16.656565 -9.0186416 44.260159 -85.211212 -185.59731 0 83900 -185.59861 -185.59861 0.63210552 0.63265903 0.57627428 0.68738327 -185.59861 0 84000 -185.59863 -185.59863 -0.014835423 -0.055142863 -0.028784774 0.039421369 -185.59863 0 84100 -185.59864 -185.59864 0.011886081 0.011748829 0.069547415 -0.045638001 -185.59864 0 84200 -185.59864 -185.59864 0.0055763127 0.018485789 -0.0054904815 0.0037336302 -185.59864 0 84300 -185.59864 -185.59864 2.584962e-05 3.4153403e-05 1.9596614e-05 2.3798842e-05 -185.59864 0 84314 -185.59864 -185.59864 1.6452272e-07 1.0217635e-06 -2.1162855e-06 1.5880902e-06 -185.59864 0 Loop time of 7.07409 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.597312798 -185.598635171 -185.598635171 Force two-norm initial, final = 0.408022 2.12416e-08 Force max component initial, final = 0.355285 8.82036e-09 Final line search alpha, max atom move = 1 8.82036e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1027 | 6.1027 | 6.1027 | 0.0 | 86.27 Neigh | 0.49545 | 0.49545 | 0.49545 | 0.0 | 7.00 Comm | 0.096197 | 0.096197 | 0.096197 | 0.0 | 1.36 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.02 Other | | 0.3785 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 131 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 : 84314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84314 -185.63348 -185.63348 -11.609991 -24.818848 49.602482 -59.613607 -185.63348 0 84400 -185.63413 -185.63413 -5.5178067 -1.4941332 -4.2312346 -10.828052 -185.63413 0 84500 -185.63416 -185.63416 -0.19070096 0.11701342 0.37608549 -1.0652018 -185.63416 0 84600 -185.63417 -185.63417 0.42579108 0.31238536 0.29202269 0.67296519 -185.63417 0 84700 -185.63417 -185.63417 0.016696871 0.019961684 0.011361729 0.018767199 -185.63417 0 84759 -185.63417 -185.63417 0.00038774266 0.011857093 -0.010702441 8.575148e-06 -185.63417 0 Loop time of 6.55411 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 = -185.633476071 -185.634166819 -185.634166819 Force two-norm initial, final = 0.342982 6.77442e-05 Force max component initial, final = 0.248519 4.94321e-05 Final line search alpha, max atom move = 1 4.94321e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0488 | 5.0488 | 5.0488 | 0.0 | 77.03 Neigh | 1.0706 | 1.0706 | 1.0706 | 0.0 | 16.33 Comm | 0.1548 | 0.1548 | 0.1548 | 0.0 | 2.36 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.01 Other | | 0.2789 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 202 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 : 84759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84759 -185.65366 -185.65366 -2.3433495 -37.380148 59.536903 -29.186803 -185.65366 0 84800 -185.6539 -185.6539 -0.9990899 -0.54548489 -0.8012744 -1.6505104 -185.6539 0 84900 -185.65391 -185.65391 -0.031682692 -0.20500145 -0.33808302 0.4480364 -185.65391 0 85000 -185.65391 -185.65391 0.16532732 0.23927113 0.30427835 -0.047567523 -185.65391 0 85100 -185.65391 -185.65391 0.21938404 0.21549745 0.38200681 0.06064786 -185.65391 0 85200 -185.65392 -185.65392 -0.017186347 0.0010774189 -0.049508686 -0.0031277726 -185.65392 0 85300 -185.65392 -185.65392 0.0035228192 0.0044255032 0.0040967769 0.0020461775 -185.65392 0 85384 -185.65392 -185.65392 0.00049331778 0.00075929559 0.00028033505 0.0004403227 -185.65392 0 Loop time of 8.03006 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.653657415 -185.653915325 -185.653915325 Force two-norm initial, final = 0.318475 3.84819e-06 Force max component initial, final = 0.248174 3.16577e-06 Final line search alpha, max atom move = 1 3.16577e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0886 | 7.0886 | 7.0886 | 0.0 | 88.28 Neigh | 0.17302 | 0.17302 | 0.17302 | 0.0 | 2.15 Comm | 0.18531 | 0.18531 | 0.18531 | 0.0 | 2.31 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.02 Other | | 0.5816 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 45 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 : 85384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85384 -185.65917 -185.65917 -1.7171575 -57.422857 61.207309 -8.9359247 -185.65917 0 85400 -185.65928 -185.65928 -0.049875386 0.42723402 0.14870044 -0.72556062 -185.65928 0 85500 -185.65928 -185.65928 0.3536344 0.40546261 0.13036464 0.52507596 -185.65928 0 85600 -185.65928 -185.65928 -0.0078193139 -0.28176623 0.0084347883 0.2498735 -185.65928 0 85700 -185.65928 -185.65928 -0.059109287 -0.059180287 -0.1114517 -0.0066958782 -185.65928 0 85800 -185.65928 -185.65928 0.089782322 0.063871925 0.10160927 0.10386577 -185.65928 0 85900 -185.65928 -185.65928 0.0018269124 0.013479599 -0.010939061 0.0029401997 -185.65928 0 85946 -185.65928 -185.65928 0.0028445969 0.0048787687 0.003804791 -0.00014976896 -185.65928 0 Loop time of 7.11182 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.659169513 -185.659281153 -185.659281153 Force two-norm initial, final = 0.351913 2.59781e-05 Force max component initial, final = 0.255132 2.03435e-05 Final line search alpha, max atom move = 1 2.03435e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4261 | 6.4261 | 6.4261 | 0.0 | 90.36 Neigh | 0.049835 | 0.049835 | 0.049835 | 0.0 | 0.70 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 1.50 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.02 Other | | 0.5278 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85946 -185.65319 -185.65319 1.940278 -0.43875131 -4.2440737 10.503659 -185.65319 0 86000 -185.65321 -185.65321 -0.00020263187 0.054075391 0.51062694 -0.56531023 -185.65321 0 86100 -185.65321 -185.65321 0.048140983 0.033404513 0.06935859 0.041659845 -185.65321 0 86200 -185.65321 -185.65321 -0.0025833853 0.005024928 -0.018414353 0.0056392685 -185.65321 0 86300 -185.65321 -185.65321 -0.007527024 -0.0076234745 -0.0070778515 -0.0078797461 -185.65321 0 86400 -185.65321 -185.65321 2.8485042e-05 -0.00021529693 -0.00022603222 0.00052678428 -185.65321 0 86500 -185.65321 -185.65321 7.1635662e-05 4.345841e-05 -1.9455584e-05 0.00019090416 -185.65321 0 86600 -185.65321 -185.65321 1.4273871e-07 1.5017032e-07 1.1978355e-07 1.5826226e-07 -185.65321 0 86700 -185.65321 -185.65321 1.8835736e-09 1.5366201e-08 3.9986893e-09 -1.371417e-08 -185.65321 0 86800 -185.65321 -185.65321 1.6117675e-10 3.5070088e-10 1.0537028e-09 -9.2087345e-10 -185.65321 0 86859 -185.65321 -185.65321 -5.1255242e-11 -1.9375667e-11 -1.5871859e-10 2.4328528e-11 -185.65321 0 Loop time of 11.491 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.653191583 -185.653212399 -185.653212399 Force two-norm initial, final = 0.0480713 8.93682e-13 Force max component initial, final = 0.043782 6.6161e-13 Final line search alpha, max atom move = 1 6.6161e-13 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.261 | 10.261 | 10.261 | 0.0 | 89.30 Neigh | 0.066902 | 0.066902 | 0.066902 | 0.0 | 0.58 Comm | 0.28808 | 0.28808 | 0.28808 | 0.0 | 2.51 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0018604 | 0.0018604 | 0.0018604 | 0.0 | 0.02 Other | | 0.8724 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86859 -185.64513 -185.64513 -1.3966845 -67.11808 53.285328 9.6426985 -185.64513 0 86900 -185.64525 -185.64525 -0.7995883 0.36752987 -0.68197391 -2.0843209 -185.64525 0 87000 -185.64526 -185.64526 -0.18571812 -0.14589246 -0.055513015 -0.35574889 -185.64526 0 87100 -185.64526 -185.64526 -0.089476502 -0.10887163 0.057616901 -0.21717478 -185.64526 0 87200 -185.64526 -185.64526 -0.035906196 -0.078652142 -0.001655651 -0.027410795 -185.64526 0 87300 -185.64526 -185.64526 0.0050814521 0.019382377 0.0059429035 -0.010080924 -185.64526 0 87400 -185.64526 -185.64526 0.00014790078 0.00040729809 -2.8078067e-05 6.4482312e-05 -185.64526 0 87500 -185.64526 -185.64526 3.7280173e-05 -0.00012444743 4.5467728e-05 0.00019082022 -185.64526 0 87600 -185.64526 -185.64526 -1.658279e-06 -2.2450296e-05 -2.0062621e-05 3.753808e-05 -185.64526 0 87699 -185.64526 -185.64526 1.2415062e-08 -4.0590073e-08 3.3559166e-08 4.4276094e-08 -185.64526 0 Loop time of 10.6078 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.645126346 -185.645257343 -185.645257343 Force two-norm initial, final = 0.359661 2.96417e-10 Force max component initial, final = 0.27977 1.84547e-10 Final line search alpha, max atom move = 1 1.84547e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5458 | 9.5458 | 9.5458 | 0.0 | 89.99 Neigh | 0.10875 | 0.10875 | 0.10875 | 0.0 | 1.03 Comm | 0.3215 | 0.3215 | 0.3215 | 0.0 | 3.03 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.022119 | 0.022119 | 0.022119 | 0.0 | 0.21 Other | | 0.6093 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87699 -185.62845 -185.62845 9.670124 -59.856206 56.428229 32.438348 -185.62845 0 87700 -185.62855 -185.62855 -13.318804 -7.5397065 -9.8165933 -22.600112 -185.62855 0 87800 -185.62871 -185.62871 0.11952299 0.39599705 0.29813463 -0.3355627 -185.62871 0 87900 -185.62871 -185.62871 -0.0051034759 -0.12337618 -0.1002894 0.20835515 -185.62871 0 88000 -185.62871 -185.62871 -0.10152874 -0.088390662 -0.11582243 -0.10037313 -185.62871 0 88100 -185.62871 -185.62871 0.0032899384 -0.0015585323 -0.00756759 0.018995937 -185.62871 0 88138 -185.62871 -185.62871 0.00019300534 -0.00019663417 9.0734066e-07 0.00077474286 -185.62871 0 Loop time of 5.80345 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 = -185.628452659 -185.628711027 -185.628711027 Force two-norm initial, final = 0.369392 5.99187e-06 Force max component initial, final = 0.249497 3.22919e-06 Final line search alpha, max atom move = 1 3.22919e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0815 | 5.0815 | 5.0815 | 0.0 | 87.56 Neigh | 0.22944 | 0.22944 | 0.22944 | 0.0 | 3.95 Comm | 0.25121 | 0.25121 | 0.25121 | 0.0 | 4.33 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.02 Other | | 0.2402 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 88138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88138 -185.60668 -185.60668 11.549856 -57.967534 51.527471 41.089631 -185.60668 0 88200 -185.607 -185.607 0.83301764 1.5138254 2.0396516 -1.0544241 -185.607 0 88300 -185.60702 -185.60702 0.050640197 -0.30986659 0.048305825 0.41348136 -185.60702 0 88400 -185.60702 -185.60702 -0.096107398 -0.080770708 -0.10136517 -0.10618632 -185.60702 0 88500 -185.60702 -185.60702 0.078024809 -0.015160348 0.31494567 -0.065710895 -185.60702 0 88600 -185.60702 -185.60702 -0.011543052 -0.012164414 -0.01171965 -0.010745092 -185.60702 0 88689 -185.60702 -185.60702 0.0029630734 0.00056446968 -0.0030565706 0.011381321 -185.60702 0 Loop time of 7.39938 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 = -185.606676871 -185.607018369 -185.607018369 Force two-norm initial, final = 0.36719 5.70996e-05 Force max component initial, final = 0.241644 4.74412e-05 Final line search alpha, max atom move = 1 4.74412e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3594 | 6.3594 | 6.3594 | 0.0 | 85.95 Neigh | 0.59173 | 0.59173 | 0.59173 | 0.0 | 8.00 Comm | 0.18978 | 0.18978 | 0.18978 | 0.0 | 2.56 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.017503 | 0.017503 | 0.017503 | 0.0 | 0.24 Other | | 0.2408 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 102 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 : 88689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88689 -185.58311 -185.58311 8.3323672 -54.197166 39.308549 39.885719 -185.58311 0 88700 -185.58335 -185.58335 16.724297 20.513844 18.380878 11.278169 -185.58335 0 88800 -185.58343 -185.58343 0.46856584 -0.056606062 0.34725363 1.11505 -185.58343 0 88900 -185.58343 -185.58343 -0.073529654 -0.090404896 -0.10073445 -0.029449618 -185.58343 0 89000 -185.58343 -185.58343 -0.046107725 0.035808057 -0.022960434 -0.1511708 -185.58343 0 89100 -185.58343 -185.58343 0.030859744 0.025250029 0.054756151 0.012573052 -185.58343 0 89200 -185.58343 -185.58343 0.00032144426 -0.00025967514 -0.00084459314 0.0020686011 -185.58343 0 89300 -185.58343 -185.58343 7.0589232e-08 1.8544553e-05 -1.5097485e-05 -3.2352998e-06 -185.58343 0 89400 -185.58343 -185.58343 -9.8031528e-07 4.4878735e-06 2.9618475e-06 -1.0390667e-05 -185.58343 0 89500 -185.58343 -185.58343 -5.7443302e-08 -1.5807968e-08 -3.9856469e-07 2.4204275e-07 -185.58343 0 89598 -185.58343 -185.58343 3.0518726e-10 4.8021576e-10 2.3780026e-11 4.11566e-10 -185.58343 0 Loop time of 11.7385 on 1 procs for 909 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.583107012 -185.583427856 -185.583427856 Force two-norm initial, final = 0.326471 7.4657e-12 Force max component initial, final = 0.225949 2.00281e-12 Final line search alpha, max atom move = 1 2.00281e-12 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.196 | 10.196 | 10.196 | 0.0 | 86.86 Neigh | 0.37325 | 0.37325 | 0.37325 | 0.0 | 3.18 Comm | 0.34849 | 0.34849 | 0.34849 | 0.0 | 2.97 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.022258 | 0.022258 | 0.022258 | 0.0 | 0.19 Other | | 0.7977 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89598 -185.56068 -185.56068 6.1233172 -50.622357 31.856617 37.135692 -185.56068 0 89600 -185.56074 -185.56074 2.425948 7.8596558 2.1061018 -2.6879135 -185.56074 0 89700 -185.56095 -185.56095 -0.015542335 -0.18188027 0.3063965 -0.17114324 -185.56095 0 89800 -185.56095 -185.56095 -0.022726639 0.035179201 0.07481302 -0.17817214 -185.56095 0 89900 -185.56095 -185.56095 -0.01369251 -0.015267366 -0.025190119 -0.00062004612 -185.56095 0 90000 -185.56095 -185.56095 -4.9239354e-05 0.00084115045 -0.0010406979 5.182936e-05 -185.56095 0 90100 -185.56095 -185.56095 -2.4595143e-06 2.1642059e-05 2.2010272e-05 -5.1030874e-05 -185.56095 0 90125 -185.56095 -185.56095 6.5918251e-06 6.0398788e-06 7.9180759e-06 5.8175204e-06 -185.56095 0 Loop time of 6.87805 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.560682664 -185.560949358 -185.560949358 Force two-norm initial, final = 0.294989 7.71068e-08 Force max component initial, final = 0.21106 3.30086e-08 Final line search alpha, max atom move = 1 3.30086e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0539 | 6.0539 | 6.0539 | 0.0 | 88.02 Neigh | 0.1233 | 0.1233 | 0.1233 | 0.0 | 1.79 Comm | 0.30788 | 0.30788 | 0.30788 | 0.0 | 4.48 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.02 Other | | 0.3917 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 90125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90125 -185.54294 -185.54294 8.4532914 -29.966671 24.036901 31.289644 -185.54294 0 90200 -185.5431 -185.5431 -0.59115449 0.12917982 -1.5320162 -0.37062712 -185.5431 0 90300 -185.54311 -185.54311 0.017278189 -0.036582921 0.10022052 -0.011803035 -185.54311 0 90400 -185.54311 -185.54311 0.033635151 0.17306585 0.02850798 -0.10066838 -185.54311 0 90500 -185.54311 -185.54311 -0.0030406232 -0.0058340717 0.00026412453 -0.0035519225 -185.54311 0 90600 -185.54311 -185.54311 -0.0083833074 -0.0092877632 -0.011416213 -0.0044459459 -185.54311 0 90700 -185.54311 -185.54311 -0.0090346498 -0.0095558302 -0.017095311 -0.00045280812 -185.54311 0 90800 -185.54311 -185.54311 -0.0016821115 0.0018263845 -0.0054046601 -0.0014680588 -185.54311 0 90900 -185.54311 -185.54311 0.00028424051 -0.01026462 0.013933228 -0.0028158864 -185.54311 0 90967 -185.54311 -185.54311 0.0015855055 0.0072960342 -0.0059482198 0.003408702 -185.54311 0 Loop time of 10.783 on 1 procs for 842 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 = -185.542936555 -185.543108903 -185.543108903 Force two-norm initial, final = 0.208006 4.3538e-05 Force max component initial, final = 0.130463 3.04285e-05 Final line search alpha, max atom move = 1 3.04285e-05 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4209 | 9.4209 | 9.4209 | 0.0 | 87.37 Neigh | 0.21518 | 0.21518 | 0.21518 | 0.0 | 2.00 Comm | 0.30713 | 0.30713 | 0.30713 | 0.0 | 2.85 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0017574 | 0.0017574 | 0.0017574 | 0.0 | 0.02 Other | | 0.8377 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 90967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90967 -185.53236 -185.53236 7.6272442 -11.503022 13.191446 21.193308 -185.53236 0 91000 -185.53242 -185.53242 -1.1214443 -2.1439636 -2.6291966 1.4088274 -185.53242 0 91100 -185.53244 -185.53244 1.1013116 1.9402827 1.7853962 -0.42174409 -185.53244 0 91200 -185.53244 -185.53244 0.018129764 0.011571612 0.02052304 0.022294641 -185.53244 0 91300 -185.53244 -185.53244 0.13744529 -0.018840366 0.28971352 0.1414627 -185.53244 0 91400 -185.53244 -185.53244 -0.0017948911 -0.0021974561 -0.0010166876 -0.0021705296 -185.53244 0 91500 -185.53244 -185.53244 -5.7283025e-05 -1.2220404e-05 -0.00039953423 0.00023990556 -185.53244 0 91600 -185.53244 -185.53244 1.5979259e-06 5.2340885e-07 -6.1716068e-06 1.0441976e-05 -185.53244 0 91700 -185.53244 -185.53244 -1.2339505e-07 -1.2272129e-08 -2.4454813e-07 -1.1336488e-07 -185.53244 0 91800 -185.53244 -185.53244 1.7514509e-10 5.3077881e-10 6.7025464e-11 -7.2369004e-11 -185.53244 0 91900 -185.53244 -185.53244 1.4940957e-09 5.2829147e-09 -1.3354708e-09 5.3484332e-10 -185.53244 0 91916 -185.53244 -185.53244 3.6426929e-10 8.3129419e-10 1.8635265e-10 7.5161021e-11 -185.53244 0 Loop time of 12.3442 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 = -185.53236303 -185.532438203 -185.532438203 Force two-norm initial, final = 0.115792 6.8261e-12 Force max component initial, final = 0.0883727 3.46682e-12 Final line search alpha, max atom move = 1 3.46682e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.682 | 10.682 | 10.682 | 0.0 | 86.54 Neigh | 0.4257 | 0.4257 | 0.4257 | 0.0 | 3.45 Comm | 0.31104 | 0.31104 | 0.31104 | 0.0 | 2.52 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0019593 | 0.0019593 | 0.0019593 | 0.0 | 0.02 Other | | 0.923 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 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 : 91916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91916 -185.5293 -185.5293 0.76886136 -9.0174177 3.3629658 7.9610359 -185.5293 0 92000 -185.52931 -185.52931 -0.13973052 -0.10971897 -0.19897954 -0.11049305 -185.52931 0 92100 -185.52931 -185.52931 0.006744481 -0.022379502 0.0032660638 0.039346881 -185.52931 0 92200 -185.52931 -185.52931 -0.0032932897 0.0053504063 -0.0071058621 -0.0081244132 -185.52931 0 92300 -185.52931 -185.52931 0.00043639247 -0.0034417468 -0.0027383351 0.0074892593 -185.52931 0 92400 -185.52931 -185.52931 0.00099303475 0.0029719129 0.0023335236 -0.0023263323 -185.52931 0 92444 -185.52931 -185.52931 0.0018994256 0.001257414 0.0015051133 0.0029357495 -185.52931 0 Loop time of 6.6916 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.529298441 -185.529310335 -185.529310335 Force two-norm initial, final = 0.0524747 1.50253e-05 Force max component initial, final = 0.0376037 1.22421e-05 Final line search alpha, max atom move = 1 1.22421e-05 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0477 | 6.0477 | 6.0477 | 0.0 | 90.38 Neigh | 0.010759 | 0.010759 | 0.010759 | 0.0 | 0.16 Comm | 0.12962 | 0.12962 | 0.12962 | 0.0 | 1.94 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.02 Other | | 0.5022 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 14 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 : 92444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92444 -185.53299 -185.53299 -7.5240759 -0.010158755 -4.5456254 -18.016444 -185.53299 0 92500 -185.53302 -185.53302 0.79237592 1.8842888 1.5286906 -1.0358517 -185.53302 0 92600 -185.53303 -185.53303 0.10023623 0.40528039 0.0057209746 -0.11029269 -185.53303 0 92700 -185.53303 -185.53303 -0.20614139 -0.030672326 -0.35663825 -0.2311136 -185.53303 0 92800 -185.53303 -185.53303 -0.038112233 0.16597299 -0.23314733 -0.047162362 -185.53303 0 92900 -185.53303 -185.53303 -0.0025337217 -0.0026196998 -0.0018155109 -0.0031659544 -185.53303 0 93000 -185.53303 -185.53303 -2.6396746e-06 -2.0240447e-06 -5.238577e-06 -6.564022e-07 -185.53303 0 93003 -185.53303 -185.53303 4.9221535e-06 -9.0237269e-06 -2.1083804e-05 4.4873991e-05 -185.53303 0 Loop time of 7.30498 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 = -185.532989825 -185.533030147 -185.533030147 Force two-norm initial, final = 0.0778236 2.93229e-07 Force max component initial, final = 0.0751312 1.87132e-07 Final line search alpha, max atom move = 1 1.87132e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4511 | 6.4511 | 6.4511 | 0.0 | 88.31 Neigh | 0.18316 | 0.18316 | 0.18316 | 0.0 | 2.51 Comm | 0.14647 | 0.14647 | 0.14647 | 0.0 | 2.01 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.02 Other | | 0.5229 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 58 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 : 93003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93003 -185.54327 -185.54327 -5.5817404 14.035881 -14.323153 -16.457949 -185.54327 0 93100 -185.54333 -185.54333 -0.010693472 -0.087026976 0.079182422 -0.024235861 -185.54333 0 93200 -185.54333 -185.54333 -0.012657364 -0.15929174 0.069403251 0.051916399 -185.54333 0 93300 -185.54333 -185.54333 0.013483232 -0.11453831 0.11734021 0.037647788 -185.54333 0 93400 -185.54333 -185.54333 0.0065119534 0.0070997777 0.0066336629 0.0058024196 -185.54333 0 93500 -185.54333 -185.54333 2.1492513e-05 -3.0001597e-06 7.7204052e-05 -9.726353e-06 -185.54333 0 93600 -185.54333 -185.54333 2.5241049e-07 3.3180236e-08 6.5684375e-08 6.5836685e-07 -185.54333 0 93700 -185.54333 -185.54333 3.0566902e-08 2.7033959e-07 2.0907489e-07 -3.8771378e-07 -185.54333 0 93800 -185.54333 -185.54333 -7.2935523e-10 -3.704038e-10 -7.1532744e-10 -1.1023345e-09 -185.54333 0 93900 -185.54333 -185.54333 -3.6467973e-09 3.9549307e-09 -5.7234054e-09 -9.1719173e-09 -185.54333 0 93902 -185.54333 -185.54333 -5.421751e-10 -1.2040137e-09 -5.9032025e-10 1.6780864e-10 -185.54333 0 Loop time of 11.3871 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.543268155 -185.543325866 -185.543325866 Force two-norm initial, final = 0.109146 1.08731e-11 Force max component initial, final = 0.0686276 5.01993e-12 Final line search alpha, max atom move = 1 5.01993e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.186 | 10.186 | 10.186 | 0.0 | 89.45 Neigh | 0.086302 | 0.086302 | 0.086302 | 0.0 | 0.76 Comm | 0.40188 | 0.40188 | 0.40188 | 0.0 | 3.53 Output | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.18 Modify | 0.022206 | 0.022206 | 0.022206 | 0.0 | 0.20 Other | | 0.6702 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 93902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93902 -185.55961 -185.55961 -9.6858993 21.529381 -23.361239 -27.22584 -185.55961 0 94000 -185.55978 -185.55978 -0.033220477 0.59383477 -0.80820715 0.11471094 -185.55978 0 94100 -185.55978 -185.55978 -0.13063615 -0.17181069 0.090522173 -0.31061992 -185.55978 0 94200 -185.55979 -185.55979 0.59605063 0.76283982 0.75585752 0.26945455 -185.55979 0 94300 -185.55979 -185.55979 -0.0040077538 -0.044485669 0.021303409 0.011158998 -185.55979 0 94400 -185.55979 -185.55979 -0.0021932775 0.013939395 -0.0044846503 -0.016034577 -185.55979 0 94500 -185.55979 -185.55979 0.0091404491 0.0090469676 0.011413922 0.006960458 -185.55979 0 94600 -185.55979 -185.55979 0.00027423258 -0.0009802546 0.00026785567 0.0015350967 -185.55979 0 94700 -185.55979 -185.55979 -4.1434324e-06 -5.7472933e-06 -2.5200007e-06 -4.1630034e-06 -185.55979 0 94800 -185.55979 -185.55979 -1.4889256e-08 1.5560663e-09 -2.0629097e-08 -2.5594737e-08 -185.55979 0 94869 -185.55979 -185.55979 2.6428511e-10 -1.2859417e-10 5.9657685e-10 3.2487264e-10 -185.55979 0 Loop time of 12.4577 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.559613715 -185.559789535 -185.559789535 Force two-norm initial, final = 0.175986 4.71138e-12 Force max component initial, final = 0.113523 2.4876e-12 Final line search alpha, max atom move = 1 2.4876e-12 Iterations, force evaluations = 967 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.955 | 10.955 | 10.955 | 0.0 | 87.94 Neigh | 0.26032 | 0.26032 | 0.26032 | 0.0 | 2.09 Comm | 0.37944 | 0.37944 | 0.37944 | 0.0 | 3.05 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0020239 | 0.0020239 | 0.0020239 | 0.0 | 0.02 Other | | 0.8607 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 94869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94869 -185.58124 -185.58124 0.527342 52.692086 -31.21965 -19.89041 -185.58124 0 94900 -185.58143 -185.58143 -0.43331206 -0.8277254 0.16024546 -0.63245623 -185.58143 0 95000 -185.58144 -185.58144 -0.12572925 0.0079300222 -0.41880943 0.033691655 -185.58144 0 95100 -185.58144 -185.58144 -0.34651731 -0.075019258 -0.031012992 -0.93351968 -185.58144 0 95200 -185.58144 -185.58144 -0.26357478 -0.33162081 -0.080956525 -0.378147 -185.58144 0 95300 -185.58144 -185.58144 -0.018384453 -0.038982291 0.0038638668 -0.020034935 -185.58144 0 95400 -185.58144 -185.58144 6.0944232e-05 0.0063633909 -0.0041992263 -0.0019813319 -185.58144 0 95500 -185.58144 -185.58144 -7.9011072e-06 -0.00080694493 0.0011488093 -0.00036556769 -185.58144 0 95600 -185.58144 -185.58144 3.5022314e-06 1.7692199e-06 3.3461932e-06 5.3912811e-06 -185.58144 0 95700 -185.58144 -185.58144 2.778864e-08 5.3209423e-08 1.5253953e-09 2.86311e-08 -185.58144 0 95800 -185.58144 -185.58144 3.7741471e-10 -5.1822866e-08 -6.9884993e-08 1.228401e-07 -185.58144 0 95855 -185.58144 -185.58144 -2.4276463e-08 -2.3701284e-08 -2.8314495e-08 -2.081361e-08 -185.58144 0 Loop time of 12.5025 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 = -185.581237963 -185.581437044 -185.581437044 Force two-norm initial, final = 0.269798 1.78394e-10 Force max component initial, final = 0.21969 1.18077e-10 Final line search alpha, max atom move = 1 1.18077e-10 Iterations, force evaluations = 986 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.312 | 11.312 | 11.312 | 0.0 | 90.48 Neigh | 0.081698 | 0.081698 | 0.081698 | 0.0 | 0.65 Comm | 0.24371 | 0.24371 | 0.24371 | 0.0 | 1.95 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.022452 | 0.022452 | 0.022452 | 0.0 | 0.18 Other | | 0.8425 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95855 -185.60488 -185.60488 -2.1438924 55.242845 -37.547526 -24.126996 -185.60488 0 95900 -185.60513 -185.60513 0.53721979 0.8357521 0.35478257 0.4211247 -185.60513 0 96000 -185.60514 -185.60514 -0.33950917 -0.15273143 0.10912491 -0.97492099 -185.60514 0 96100 -185.60514 -185.60514 -0.045022882 0.04551533 -0.03024977 -0.1503342 -185.60514 0 96200 -185.60514 -185.60514 -0.012615091 -0.02718394 -0.0060163911 -0.0046449434 -185.60514 0 96300 -185.60514 -185.60514 5.6333649e-05 3.7970417e-05 -7.0912288e-05 0.00020194282 -185.60514 0 96400 -185.60514 -185.60514 2.7769747e-05 -2.3148064e-06 6.5470523e-05 2.0153524e-05 -185.60514 0 96462 -185.60514 -185.60514 1.4993773e-07 -1.0688564e-06 1.5404862e-06 -2.1816643e-08 -185.60514 0 Loop time of 7.93575 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 = -185.604881635 -185.60513984 -185.60513984 Force two-norm initial, final = 0.297604 1.12589e-08 Force max component initial, final = 0.230326 6.4242e-09 Final line search alpha, max atom move = 1 6.4242e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8869 | 6.8869 | 6.8869 | 0.0 | 86.78 Neigh | 0.42501 | 0.42501 | 0.42501 | 0.0 | 5.36 Comm | 0.17416 | 0.17416 | 0.17416 | 0.0 | 2.19 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.02 Other | | 0.4482 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 96462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96462 -185.62758 -185.62758 -1.7259997 61.780228 -43.996336 -22.96189 -185.62758 0 96500 -185.62783 -185.62783 -1.7489074 -0.73559723 -2.7113012 -1.7998237 -185.62783 0 96600 -185.62783 -185.62783 0.38516637 0.26926479 0.49705995 0.38917438 -185.62783 0 96700 -185.62784 -185.62784 0.19789273 0.46842351 0.11211773 0.013136957 -185.62784 0 96800 -185.62784 -185.62784 0.12234126 0.10053472 -0.063611567 0.33010062 -185.62784 0 96900 -185.62784 -185.62784 0.015212147 0.013742656 0.016425706 0.015468079 -185.62784 0 97000 -185.62784 -185.62784 0.0014767874 0.002017775 0.0012771513 0.001135436 -185.62784 0 97100 -185.62784 -185.62784 0.0062725021 0.016458541 -0.016195864 0.018554829 -185.62784 0 97200 -185.62784 -185.62784 0.00074836799 0.0012431287 9.7489853e-05 0.00090448542 -185.62784 0 97300 -185.62784 -185.62784 1.1008284e-05 1.3648938e-05 8.4724005e-06 1.0903514e-05 -185.62784 0 97400 -185.62784 -185.62784 9.1919311e-08 1.4482623e-07 3.9306281e-08 9.1625422e-08 -185.62784 0 97500 -185.62784 -185.62784 -1.1923898e-08 -1.7836541e-08 -3.7917482e-09 -1.4143406e-08 -185.62784 0 97542 -185.62784 -185.62784 7.8755533e-12 1.6272123e-09 1.2859147e-09 -2.8895003e-09 -185.62784 0 Loop time of 13.6418 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.627577609 -185.627836594 -185.627836594 Force two-norm initial, final = 0.331631 1.54121e-11 Force max component initial, final = 0.257577 1.2048e-11 Final line search alpha, max atom move = 1 1.2048e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.225 | 12.225 | 12.225 | 0.0 | 89.61 Neigh | 0.15843 | 0.15843 | 0.15843 | 0.0 | 1.16 Comm | 0.5081 | 0.5081 | 0.5081 | 0.0 | 3.72 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.0022283 | 0.0022283 | 0.0022283 | 0.0 | 0.02 Other | | 0.748 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97542 -185.64582 -185.64582 -6.2225066 60.355028 -49.309194 -29.713354 -185.64582 0 97600 -185.64605 -185.64605 -1.549811 -1.4434988 -1.7641406 -1.4417937 -185.64605 0 97700 -185.64606 -185.64606 -0.007281005 -0.094349912 -0.018014383 0.09052128 -185.64606 0 97800 -185.64606 -185.64606 0.0029924448 -0.0058681426 0.014508062 0.00033741529 -185.64606 0 97900 -185.64606 -185.64606 -5.8861977e-05 -1.0541092e-05 -0.00013095105 -3.5093785e-05 -185.64606 0 97948 -185.64606 -185.64606 -0.00067544671 -0.00072526944 -0.00076154859 -0.00053952211 -185.64606 0 Loop time of 5.53648 on 1 procs for 406 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.645819633 -185.646057577 -185.646057577 Force two-norm initial, final = 0.348581 5.41274e-06 Force max component initial, final = 0.251631 3.17585e-06 Final line search alpha, max atom move = 1 3.17585e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6312 | 4.6312 | 4.6312 | 0.0 | 83.65 Neigh | 0.37323 | 0.37323 | 0.37323 | 0.0 | 6.74 Comm | 0.083539 | 0.083539 | 0.083539 | 0.0 | 1.51 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.02 Other | | 0.4475 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 87 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 : 97948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97948 -185.65579 -185.65579 -3.3018901 58.862295 -52.555024 -16.212941 -185.65579 0 98000 -185.65592 -185.65592 -0.14952622 -0.12923765 -0.1482012 -0.17113982 -185.65592 0 98100 -185.65593 -185.65593 0.051430578 0.085843575 0.029138577 0.039309583 -185.65593 0 98200 -185.65593 -185.65593 0.0073880792 0.013790345 0.0054887402 0.002885152 -185.65593 0 98300 -185.65593 -185.65593 0.0013415051 0.00067113669 0.00061854655 0.0027348321 -185.65593 0 98400 -185.65593 -185.65593 -0.0011649414 -0.0007615376 -0.0010889286 -0.0016443581 -185.65593 0 98500 -185.65593 -185.65593 -1.6728244e-07 -2.1797436e-06 2.1503731e-06 -4.7247686e-07 -185.65593 0 98541 -185.65593 -185.65593 8.2629346e-09 -2.2528575e-08 9.3715696e-09 3.7945809e-08 -185.65593 0 Loop time of 7.6386 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.655790396 -185.655925545 -185.655925545 Force two-norm initial, final = 0.336126 4.53426e-10 Force max component initial, final = 0.245394 1.58201e-10 Final line search alpha, max atom move = 1 1.58201e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8175 | 6.8175 | 6.8175 | 0.0 | 89.25 Neigh | 0.25955 | 0.25955 | 0.25955 | 0.0 | 3.40 Comm | 0.13001 | 0.13001 | 0.13001 | 0.0 | 1.70 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.28 Other | | 0.4097 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98541 -185.65397 -185.65397 0.71588361 52.888739 -53.821987 3.0808988 -185.65397 0 98600 -185.65406 -185.65406 -0.60899478 -0.81053268 -0.38940737 -0.62704429 -185.65406 0 98700 -185.65406 -185.65406 -0.0059420235 -0.14481622 0.34176475 -0.2147746 -185.65406 0 98800 -185.65406 -185.65406 0.23045655 0.26599829 0.19452484 0.23084653 -185.65406 0 98900 -185.65406 -185.65406 0.0042377047 0.029005242 -0.029407983 0.013115855 -185.65406 0 99000 -185.65406 -185.65406 -0.010185915 0.031655147 -0.011275644 -0.050937248 -185.65406 0 99100 -185.65406 -185.65406 0.0036571621 0.044291835 -0.02730702 -0.0060133289 -185.65406 0 99200 -185.65406 -185.65406 0.0013025471 0.0029758626 -0.0001956408 0.0011274195 -185.65406 0 99300 -185.65406 -185.65406 -2.5601424e-05 -0.00020987207 0.00086235148 -0.00072928368 -185.65406 0 99400 -185.65406 -185.65406 -1.6700285e-05 4.1282482e-05 -7.068855e-05 -2.0694789e-05 -185.65406 0 99500 -185.65406 -185.65406 -2.2850362e-07 -2.8485622e-06 -8.150248e-07 2.9780761e-06 -185.65406 0 99507 -185.65406 -185.65406 -1.5072036e-07 -4.8141493e-07 -1.0392596e-06 1.0685134e-06 -185.65406 0 Loop time of 12.137 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.653974 -185.654059249 -185.654059249 Force two-norm initial, final = 0.314889 9.44278e-09 Force max component initial, final = 0.224375 4.45442e-09 Final line search alpha, max atom move = 1 4.45442e-09 Iterations, force evaluations = 966 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.093 | 11.093 | 11.093 | 0.0 | 91.40 Neigh | 0.02349 | 0.02349 | 0.02349 | 0.0 | 0.19 Comm | 0.27304 | 0.27304 | 0.27304 | 0.0 | 2.25 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.002013 | 0.002013 | 0.002013 | 0.0 | 0.02 Other | | 0.7454 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 99507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99507 -185.63765 -185.63765 5.6124351 42.658287 -52.985962 27.16498 -185.63765 0 99600 -185.63785 -185.63785 0.013730117 -0.18323447 -0.18147462 0.40589944 -185.63785 0 99700 -185.63785 -185.63785 -0.10991393 -0.11315169 -0.092965581 -0.12362453 -185.63785 0 99800 -185.63785 -185.63785 -0.053896449 -0.13914187 -0.13190842 0.10936094 -185.63785 0 99900 -185.63785 -185.63785 -0.0012371852 0.0062512725 0.011437693 -0.021400521 -185.63785 0 100000 -185.63785 -185.63785 -0.018710484 -0.018663926 -0.015035718 -0.022431807 -185.63785 0 100100 -185.63785 -185.63785 0.0033414372 -0.0037974139 -0.0014188753 0.015240601 -185.63785 0 100200 -185.63785 -185.63785 0.0017490188 0.0028773269 0.0036642272 -0.0012944976 -185.63785 0 100300 -185.63785 -185.63785 -9.3016069e-08 8.4600113e-07 1.752396e-07 -1.3002889e-06 -185.63785 0 100396 -185.63785 -185.63785 6.0892176e-09 9.9702211e-09 2.5883116e-09 5.7091203e-09 -185.63785 0 Loop time of 11.4159 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 = -185.637654239 -185.637853658 -185.637853658 Force two-norm initial, final = 0.306219 6.00264e-11 Force max component initial, final = 0.220891 4.15554e-11 Final line search alpha, max atom move = 1 4.15554e-11 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.155 | 10.155 | 10.155 | 0.0 | 88.95 Neigh | 0.20246 | 0.20246 | 0.20246 | 0.0 | 1.77 Comm | 0.261 | 0.261 | 0.261 | 0.0 | 2.29 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.02 Other | | 0.7955 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 100396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100396 -185.60546 -185.60546 6.940985 27.376625 -51.541404 44.987733 -185.60546 0 100400 -185.6058 -185.6058 -20.354567 -35.536112 8.2218921 -33.74948 -185.6058 0 100500 -185.60602 -185.60602 -0.089726534 -0.11502379 0.0071949689 -0.16135078 -185.60602 0 100600 -185.60602 -185.60602 0.037527976 0.37645088 0.03555977 -0.29942672 -185.60602 0 100700 -185.60602 -185.60602 -0.14587067 -0.29161811 -0.0030152529 -0.14297864 -185.60602 0 100800 -185.60602 -185.60602 0.0077529247 0.0083974911 0.014960467 -9.918411e-05 -185.60602 0 100900 -185.60602 -185.60602 0.01199958 0.022981904 0.028773376 -0.01575654 -185.60602 0 101000 -185.60602 -185.60602 0.00080447231 0.0013361859 -0.00016081014 0.0012380412 -185.60602 0 101045 -185.60602 -185.60602 -7.035152e-05 -3.6860814e-05 -0.00011607757 -5.8116172e-05 -185.60602 0 Loop time of 8.46843 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.605461465 -185.606020451 -185.606020451 Force two-norm initial, final = 0.310229 9.37292e-07 Force max component initial, final = 0.214879 4.84122e-07 Final line search alpha, max atom move = 1 4.84122e-07 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3993 | 7.3993 | 7.3993 | 0.0 | 87.37 Neigh | 0.20145 | 0.20145 | 0.20145 | 0.0 | 2.38 Comm | 0.25337 | 0.25337 | 0.25337 | 0.0 | 2.99 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.021745 | 0.021745 | 0.021745 | 0.0 | 0.26 Other | | 0.5923 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 101045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101045 -185.55796 -185.55796 10.151521 10.899773 -47.792249 67.347037 -185.55796 0 101100 -185.55892 -185.55892 2.8744145 6.4034374 0.41687263 1.8029333 -185.55892 0 101200 -185.55896 -185.55896 -0.32438967 0.60657897 3.3562949 -4.9360429 -185.55896 0 101300 -185.55898 -185.55898 0.045656795 0.030142619 0.037788522 0.069039244 -185.55898 0 101400 -185.55898 -185.55898 0.0019174694 0.00034929966 0.0018692362 0.0035338723 -185.55898 0 101483 -185.55898 -185.55898 4.8940237e-05 -0.00060420654 -6.6248368e-05 0.00081727562 -185.55898 0 Loop time of 6.33215 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 = -185.557964654 -185.558977766 -185.558977766 Force two-norm initial, final = 0.353355 1.25825e-05 Force max component initial, final = 0.280799 3.40693e-06 Final line search alpha, max atom move = 1 3.40693e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3088 | 5.3088 | 5.3088 | 0.0 | 83.84 Neigh | 0.38892 | 0.38892 | 0.38892 | 0.0 | 6.14 Comm | 0.19707 | 0.19707 | 0.19707 | 0.0 | 3.11 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.017185 | 0.017185 | 0.017185 | 0.0 | 0.27 Other | | 0.4201 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 167 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101483 -185.49673 -185.49673 21.082834 -2.9189891 -40.205416 106.37291 -185.49673 0 101500 -185.49825 -185.49825 0.92411685 -2.2618723 0.77327501 4.2609479 -185.49825 0 101600 -185.49857 -185.49857 -4.1375393 -4.7819727 -5.7476145 -1.8830306 -185.49857 0 101700 -185.4986 -185.4986 -2.4888969 -1.5487476 -1.5713765 -4.3465666 -185.4986 0 101800 -185.49862 -185.49862 -1.5866427 -1.1294341 -0.94839857 -2.6820953 -185.49862 0 101900 -185.49862 -185.49862 -0.047111969 -0.050763384 -0.064768281 -0.025804241 -185.49862 0 102000 -185.49862 -185.49862 -0.029801883 -0.0028339354 -0.0026137794 -0.083957933 -185.49862 0 102100 -185.49862 -185.49862 0.088669958 0.13118458 0.055651542 0.079173747 -185.49862 0 102200 -185.49862 -185.49862 0.0022288866 0.018402024 0.012522576 -0.02423794 -185.49862 0 102296 -185.49862 -185.49862 0.00068192215 -0.0024510464 0.0055158884 -0.0010190756 -185.49862 0 Loop time of 12.4671 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.496734935 -185.498624728 -185.498624728 Force two-norm initial, final = 0.482141 2.56256e-05 Force max component initial, final = 0.443555 2.30085e-05 Final line search alpha, max atom move = 1 2.30085e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5509 | 9.5509 | 9.5509 | 0.0 | 76.61 Neigh | 1.9616 | 1.9616 | 1.9616 | 0.0 | 15.73 Comm | 0.26023 | 0.26023 | 0.26023 | 0.0 | 2.09 Output | 0.020704 | 0.020704 | 0.020704 | 0.0 | 0.17 Modify | 0.0016992 | 0.0016992 | 0.0016992 | 0.0 | 0.01 Other | | 0.672 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 464 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102296 -185.42558 -185.42558 20.813896 -16.409964 -34.396103 113.24776 -185.42558 0 102300 -185.42703 -185.42703 -80.699301 -117.51982 -44.463962 -80.11412 -185.42703 0 102400 -185.428 -185.428 3.0132643 1.6962599 1.8953116 5.4482213 -185.428 0 102500 -185.42805 -185.42805 1.5763694 2.5308493 2.7673965 -0.56913749 -185.42805 0 102600 -185.42808 -185.42808 2.295515 3.0978155 3.379132 0.40959753 -185.42808 0 102700 -185.42809 -185.42809 -0.021466426 -0.18016056 0.3076175 -0.19185622 -185.42809 0 102800 -185.42809 -185.42809 0.16565598 0.18182189 0.20373224 0.1114138 -185.42809 0 102900 -185.42809 -185.42809 0.13024039 0.30689929 0.38717615 -0.30335427 -185.42809 0 103000 -185.42809 -185.42809 -0.016064437 -0.50040684 0.015728095 0.43648543 -185.42809 0 103100 -185.42809 -185.42809 0.0005412227 0.00034785338 0.00059260811 0.00068320661 -185.42809 0 103200 -185.42809 -185.42809 1.0286797e-05 1.3066041e-05 4.6597119e-05 -2.8802767e-05 -185.42809 0 103214 -185.42809 -185.42809 0.00030757392 0.0013950729 -0.00055233711 7.9985958e-05 -185.42809 0 Loop time of 14.3515 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 = -185.42558042 -185.428086806 -185.428086806 Force two-norm initial, final = 0.508497 6.28915e-06 Force max component initial, final = 0.472309 5.82045e-06 Final line search alpha, max atom move = 1 5.82045e-06 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 73.25 Neigh | 2.5721 | 2.5721 | 2.5721 | 0.0 | 17.92 Comm | 0.42427 | 0.42427 | 0.42427 | 0.0 | 2.96 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0019507 | 0.0019507 | 0.0019507 | 0.0 | 0.01 Other | | 0.8406 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 572 Dangerous builds = 511 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103214 -185.34847 -185.34847 23.198406 -28.932787 -28.491411 127.01942 -185.34847 0 103300 -185.3514 -185.3514 -7.2972951 -1.8015363 -11.19365 -8.8966989 -185.3514 0 103400 -185.35147 -185.35147 0.27812411 0.19558326 0.55960184 0.079187241 -185.35147 0 103500 -185.35148 -185.35148 0.34607414 0.08792713 0.3594404 0.59085488 -185.35148 0 103600 -185.35148 -185.35148 0.014615459 -0.47653352 -0.046051656 0.56643156 -185.35148 0 103700 -185.35148 -185.35148 0.069777177 0.29791177 -0.20584949 0.11726925 -185.35148 0 103800 -185.35148 -185.35148 -0.013387495 0.01838867 -0.039169856 -0.019381297 -185.35148 0 103900 -185.35148 -185.35148 0.0027851507 -0.0078547578 0.0081905143 0.0080196955 -185.35148 0 104000 -185.35148 -185.35148 -6.4644949e-05 -0.00038218943 0.00017986883 8.3857551e-06 -185.35148 0 104100 -185.35148 -185.35148 1.7384041e-06 -1.3875054e-06 3.037334e-06 3.5653838e-06 -185.35148 0 104200 -185.35148 -185.35148 2.0052995e-07 5.1107659e-07 6.4769045e-07 -5.571772e-07 -185.35148 0 104300 -185.35148 -185.35148 -3.5749497e-09 -4.4971471e-09 -2.4830372e-09 -3.7446647e-09 -185.35148 0 104372 -185.35148 -185.35148 1.1155523e-09 -5.2180925e-10 3.4845982e-09 3.8386799e-10 -185.35148 0 Loop time of 15.4548 on 1 procs for 1158 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 = -185.34846677 -185.351479984 -185.351479984 Force two-norm initial, final = 0.56727 1.64295e-11 Force max component initial, final = 0.529874 1.4542e-11 Final line search alpha, max atom move = 1 1.4542e-11 Iterations, force evaluations = 1158 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.241 | 13.241 | 13.241 | 0.0 | 85.67 Neigh | 0.71059 | 0.71059 | 0.71059 | 0.0 | 4.60 Comm | 0.41906 | 0.41906 | 0.41906 | 0.0 | 2.71 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.039127 | 0.039127 | 0.039127 | 0.0 | 0.25 Other | | 1.045 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 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 : 104372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104372 -185.26989 -185.26989 24.037715 -37.651906 -23.161205 132.92625 -185.26989 0 104400 -185.27275 -185.27275 5.0491537 5.6689465 14.953437 -5.4749229 -185.27275 0 104500 -185.27297 -185.27297 -4.3167982 -4.2802907 -6.7466729 -1.9234311 -185.27297 0 104600 -185.27304 -185.27304 1.2055007 1.3066478 0.75226318 1.557591 -185.27304 0 104700 -185.27306 -185.27306 -0.65751235 -1.0010117 -1.5400216 0.56849626 -185.27306 0 104800 -185.27306 -185.27306 0.03353947 0.042859794 0.021871034 0.035887583 -185.27306 0 104900 -185.27306 -185.27306 -0.010695065 -0.040695645 -0.0061741857 0.014784636 -185.27306 0 105000 -185.27306 -185.27306 -0.004490935 -0.0059812931 -0.0036779409 -0.003813571 -185.27306 0 105100 -185.27306 -185.27306 0.00021088105 0.00021701514 0.00020983473 0.00020579328 -185.27306 0 105200 -185.27306 -185.27306 -1.3015103e-05 -4.8209213e-05 -5.8491722e-05 6.7655628e-05 -185.27306 0 105222 -185.27306 -185.27306 -2.2190468e-06 -4.8558458e-07 -1.0928933e-06 -5.0786624e-06 -185.27306 0 Loop time of 11.9658 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.269890939 -185.273058683 -185.273058683 Force two-norm initial, final = 0.595738 3.45726e-08 Force max component initial, final = 0.554706 2.11891e-08 Final line search alpha, max atom move = 1 2.11891e-08 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5501 | 9.5501 | 9.5501 | 0.0 | 79.81 Neigh | 1.3512 | 1.3512 | 1.3512 | 0.0 | 11.29 Comm | 0.31073 | 0.31073 | 0.31073 | 0.0 | 2.60 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0017717 | 0.0017717 | 0.0017717 | 0.0 | 0.01 Other | | 0.7517 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 262 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105222 -185.19363 -185.19363 33.531633 -37.832815 -15.767722 154.19543 -185.19363 0 105300 -185.19683 -185.19683 -4.3728035 -4.3978445 -0.46170253 -8.2588634 -185.19683 0 105400 -185.19691 -185.19691 1.6612305 3.261728 3.1277625 -1.4057991 -185.19691 0 105500 -185.19698 -185.19698 0.44836814 0.57858211 0.14473018 0.62179213 -185.19698 0 105600 -185.19698 -185.19698 -0.027352735 -0.038854667 0.083645549 -0.12684909 -185.19698 0 105700 -185.19698 -185.19698 -0.098244911 -0.29253998 0.056050308 -0.058245065 -185.19698 0 105800 -185.19698 -185.19698 -0.014297226 -0.0088809061 0.010731143 -0.044741914 -185.19698 0 105900 -185.19698 -185.19698 -0.031856211 -0.014870212 -0.029094727 -0.051603694 -185.19698 0 106000 -185.19698 -185.19698 -0.0033801289 -0.0033912269 -0.0039397267 -0.0028094332 -185.19698 0 106100 -185.19698 -185.19698 -0.0011479173 -0.0054093097 -0.0045284724 0.0064940303 -185.19698 0 106200 -185.19698 -185.19698 0.00065984403 0.00042855959 0.0003385354 0.0012124371 -185.19698 0 106287 -185.19698 -185.19698 2.8776788e-07 2.4738887e-06 3.9608695e-06 -5.5714546e-06 -185.19698 0 Loop time of 15.1524 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 = -185.193626552 -185.196984317 -185.196984317 Force two-norm initial, final = 0.676085 1.69329e-07 Force max component initial, final = 0.643696 3.16938e-08 Final line search alpha, max atom move = 1 3.16938e-08 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.254 | 12.254 | 12.254 | 0.0 | 80.87 Neigh | 1.5144 | 1.5144 | 1.5144 | 0.0 | 9.99 Comm | 0.40248 | 0.40248 | 0.40248 | 0.0 | 2.66 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.0022187 | 0.0022187 | 0.0022187 | 0.0 | 0.01 Other | | 0.9789 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 376 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106287 -185.12271 -185.12271 31.891815 -40.049545 -15.506694 151.23168 -185.12271 0 106300 -185.12494 -185.12494 3.4176812 1.6613546 2.4019474 6.1897416 -185.12494 0 106400 -185.12561 -185.12561 -6.1569574 -5.3036169 -7.8095686 -5.3576868 -185.12561 0 106500 -185.12568 -185.12568 0.38367544 0.50038133 0.51644168 0.13420333 -185.12568 0 106600 -185.12569 -185.12569 -0.55780099 -0.12599498 0.22507403 -1.772482 -185.12569 0 106700 -185.12569 -185.12569 -0.0088009255 -0.27506609 -0.060048658 0.30871198 -185.12569 0 106800 -185.12569 -185.12569 -0.014428229 -0.0015473464 -0.03606127 -0.0056760705 -185.12569 0 106900 -185.12569 -185.12569 4.3724117e-05 4.1675426e-05 0.00066594505 -0.00057644812 -185.12569 0 107000 -185.12569 -185.12569 1.5149138e-07 1.3332369e-05 1.4437888e-05 -2.7315783e-05 -185.12569 0 107023 -185.12569 -185.12569 -1.4927387e-09 7.6190853e-08 -1.373086e-07 5.6639535e-08 -185.12569 0 Loop time of 10.4266 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.122712077 -185.125693872 -185.125693872 Force two-norm initial, final = 0.665567 4.19468e-09 Force max component initial, final = 0.631564 9.16026e-10 Final line search alpha, max atom move = 0.5 4.58013e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6922 | 8.6922 | 8.6922 | 0.0 | 83.37 Neigh | 0.98209 | 0.98209 | 0.98209 | 0.0 | 9.42 Comm | 0.33101 | 0.33101 | 0.33101 | 0.0 | 3.17 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.01 Other | | 0.4195 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 244 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 : 107023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107023 -185.05875 -185.05875 15.345652 -54.079595 -15.965335 116.08189 -185.05875 0 107100 -185.06078 -185.06078 0.88860587 1.5406696 0.39659439 0.72855368 -185.06078 0 107200 -185.06081 -185.06081 0.94345953 1.2942481 1.3173268 0.21880372 -185.06081 0 107300 -185.06082 -185.06082 0.10100227 0.12299993 0.063037352 0.11696953 -185.06082 0 107400 -185.06082 -185.06082 -0.0064029942 -0.10727356 0.10084433 -0.012779752 -185.06082 0 107500 -185.06082 -185.06082 -0.016683804 -0.029886664 -0.010946764 -0.0092179842 -185.06082 0 107600 -185.06082 -185.06082 -0.0050682392 0.012904598 -0.012284892 -0.015824424 -185.06082 0 107700 -185.06082 -185.06082 0.03138672 0.050937281 0.019057075 0.024165804 -185.06082 0 107800 -185.06082 -185.06082 -0.00554074 -0.0062590796 -0.0050608776 -0.0053022627 -185.06082 0 107900 -185.06082 -185.06082 -1.8649556e-06 -1.4974069e-05 9.1867775e-06 1.9242451e-07 -185.06082 0 108000 -185.06082 -185.06082 -2.1207155e-09 1.9923794e-09 1.9080144e-08 -2.743467e-08 -185.06082 0 108100 -185.06082 -185.06082 -1.4342049e-09 -1.8965098e-09 -1.417332e-08 1.1767215e-08 -185.06082 0 108200 -185.06082 -185.06082 -7.0057551e-10 -8.1682087e-10 -6.1556414e-10 -6.6934154e-10 -185.06082 0 108227 -185.06082 -185.06082 -6.3314124e-10 -6.6207137e-10 -1.663299e-09 4.2594661e-10 -185.06082 0 Loop time of 15.8288 on 1 procs for 1204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.058747561 -185.060815911 -185.060815911 Force two-norm initial, final = 0.547607 8.78721e-12 Force max component initial, final = 0.484938 6.94948e-12 Final line search alpha, max atom move = 1 6.94948e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.732 | 13.732 | 13.732 | 0.0 | 86.75 Neigh | 0.62886 | 0.62886 | 0.62886 | 0.0 | 3.97 Comm | 0.4514 | 0.4514 | 0.4514 | 0.0 | 2.85 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0023978 | 0.0023978 | 0.0023978 | 0.0 | 0.02 Other | | 1.014 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 166 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 : 108227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108227 -185.00247 -185.00247 12.509587 -56.250851 -8.1486228 101.92823 -185.00247 0 108300 -185.00394 -185.00394 4.0077897 4.4968778 4.1701041 3.3563871 -185.00394 0 108400 -185.00399 -185.00399 2.70567 1.4115547 1.6205263 5.0849291 -185.00399 0 108500 -185.00403 -185.00403 1.4564762 0.89844317 0.87089585 2.6000896 -185.00403 0 108600 -185.00403 -185.00403 0.079316352 0.087399208 -0.21758902 0.36813887 -185.00403 0 108700 -185.00404 -185.00404 -0.092373266 0.0921999 -0.056101564 -0.31321813 -185.00404 0 108800 -185.00404 -185.00404 -0.33180465 -0.53138161 -0.34449692 -0.11953543 -185.00404 0 108900 -185.00404 -185.00404 0.046351132 0.041129625 0.03434336 0.063580411 -185.00404 0 109000 -185.00404 -185.00404 0.00087494559 0.00048800342 -0.0010908017 0.0032276351 -185.00404 0 109028 -185.00404 -185.00404 -1.925298e-05 -0.0005899586 -0.0007963786 0.0013285783 -185.00404 0 Loop time of 12.2869 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.002470662 -185.004035875 -185.004035875 Force two-norm initial, final = 0.494688 1.74395e-05 Force max component initial, final = 0.425888 5.55022e-06 Final line search alpha, max atom move = 1 5.55022e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0139 | 9.0139 | 9.0139 | 0.0 | 73.36 Neigh | 2.1528 | 2.1528 | 2.1528 | 0.0 | 17.52 Comm | 0.43507 | 0.43507 | 0.43507 | 0.0 | 3.54 Output | 0.020748 | 0.020748 | 0.020748 | 0.0 | 0.17 Modify | 0.021948 | 0.021948 | 0.021948 | 0.0 | 0.18 Other | | 0.6425 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 458 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109028 -184.9558 -184.9558 9.0623504 -43.86503 -6.9427792 77.99486 -184.9558 0 109100 -184.95683 -184.95683 -0.12069596 -0.40188128 -1.5663036 1.6060969 -184.95683 0 109200 -184.95686 -184.95686 -0.040551994 0.22686589 0.29146438 -0.63998625 -184.95686 0 109300 -184.95687 -184.95687 0.0044431916 0.023556978 0.43910476 -0.44933217 -184.95687 0 109400 -184.95687 -184.95687 -0.010800326 -0.025097682 -0.0060958322 -0.0012074634 -184.95687 0 109500 -184.95687 -184.95687 -0.00026869887 -0.029357754 0.0041194806 0.024432177 -184.95687 0 109600 -184.95687 -184.95687 -0.0013929386 -0.0017627099 0.0046653608 -0.0070814666 -184.95687 0 109700 -184.95687 -184.95687 0.00026146974 0.00023295211 0.00024958558 0.00030187151 -184.95687 0 109768 -184.95687 -184.95687 9.6465651e-06 9.4071669e-06 1.2600774e-05 6.9317547e-06 -184.95687 0 Loop time of 10.2427 on 1 procs for 740 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 = -184.955798999 -184.956866817 -184.956866817 Force two-norm initial, final = 0.381253 2.10505e-07 Force max component initial, final = 0.325938 6.4392e-08 Final line search alpha, max atom move = 1 6.4392e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6361 | 8.6361 | 8.6361 | 0.0 | 84.32 Neigh | 0.88149 | 0.88149 | 0.88149 | 0.0 | 8.61 Comm | 0.16476 | 0.16476 | 0.16476 | 0.0 | 1.61 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.01 Other | | 0.5585 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 198 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 : 109768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109768 -184.91939 -184.91939 5.4356935 -33.888944 -10.345778 60.541803 -184.91939 0 109800 -184.91997 -184.91997 0.01439847 -0.50942762 -0.11850377 0.67112681 -184.91997 0 109900 -184.92 -184.92 0.072908191 -0.16747845 0.092616841 0.29358618 -184.92 0 110000 -184.92 -184.92 0.43385687 0.60710744 0.47774996 0.21671322 -184.92 0 110100 -184.92 -184.92 0.035826471 0.30890529 -0.060570761 -0.14085511 -184.92 0 110200 -184.92 -184.92 -0.038927724 -0.039034238 -0.041502909 -0.036246025 -184.92 0 110300 -184.92 -184.92 -0.074979254 -0.17975151 0.0021986457 -0.0473849 -184.92 0 110400 -184.92 -184.92 -0.0080131672 0.0082086413 -0.028967321 -0.003280822 -184.92 0 110500 -184.92 -184.92 0.0043349993 -0.025166601 -0.0010853804 0.039256979 -184.92 0 110600 -184.92 -184.92 -6.5216084e-05 1.5157926e-05 -0.00020496891 -5.8372717e-06 -184.92 0 110700 -184.92 -184.92 -8.9481244e-06 -2.616755e-05 -5.2714993e-05 5.203817e-05 -184.92 0 110771 -184.92 -184.92 -1.1873271e-07 -6.1074003e-07 4.5301575e-07 -1.9847386e-07 -184.92 0 Loop time of 12.896 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.919385535 -184.920003332 -184.920003332 Force two-norm initial, final = 0.297833 3.46643e-09 Force max component initial, final = 0.253042 2.55322e-09 Final line search alpha, max atom move = 1 2.55322e-09 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 89.22 Neigh | 0.23776 | 0.23776 | 0.23776 | 0.0 | 1.84 Comm | 0.26335 | 0.26335 | 0.26335 | 0.0 | 2.04 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0020623 | 0.0020623 | 0.0020623 | 0.0 | 0.02 Other | | 0.8864 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 65 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 : 110771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110771 -184.89418 -184.89418 9.4380941 -17.47046 -2.3052095 48.089951 -184.89418 0 110800 -184.89448 -184.89448 0.44488631 0.55153003 0.35993892 0.42319 -184.89448 0 110900 -184.89451 -184.89451 1.7315605 0.84207204 1.8363984 2.5162109 -184.89451 0 111000 -184.89451 -184.89451 -0.049672029 -0.064442863 -0.061970292 -0.022602933 -184.89451 0 111100 -184.89451 -184.89451 -0.13313716 -0.13143203 0.10035477 -0.36833424 -184.89451 0 111200 -184.89451 -184.89451 -6.2752426e-05 0.001811065 -0.0023119812 0.00031265897 -184.89451 0 111300 -184.89451 -184.89451 -4.747917e-06 -4.6041783e-06 -4.0058133e-06 -5.6337596e-06 -184.89451 0 111323 -184.89451 -184.89451 8.5403686e-06 7.0419271e-05 6.2790616e-06 -5.1077227e-05 -184.89451 0 Loop time of 7.30299 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.894181979 -184.894511003 -184.894511003 Force two-norm initial, final = 0.217396 3.86644e-07 Force max component initial, final = 0.201015 2.94402e-07 Final line search alpha, max atom move = 1 2.94402e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3198 | 6.3198 | 6.3198 | 0.0 | 86.54 Neigh | 0.33642 | 0.33642 | 0.33642 | 0.0 | 4.61 Comm | 0.16812 | 0.16812 | 0.16812 | 0.0 | 2.30 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.29 Other | | 0.4569 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111323 -184.88104 -184.88104 -3.1407113 -21.972513 -5.1331711 17.68355 -184.88104 0 111400 -184.88111 -184.88111 -0.15109601 -0.54188556 -0.36370459 0.45230211 -184.88111 0 111500 -184.88111 -184.88111 0.20373678 0.31610407 0.081956281 0.21315 -184.88111 0 111600 -184.88111 -184.88111 -0.19835834 -0.061221923 -0.10807511 -0.42577799 -184.88111 0 111700 -184.88111 -184.88111 0.073686934 0.16602535 0.18728742 -0.13225197 -184.88111 0 111800 -184.88111 -184.88111 -0.022701856 -0.017728711 0.0048778995 -0.055254756 -184.88111 0 111900 -184.88111 -184.88111 -0.00020063774 0.00084853307 -0.0017084605 0.00025801419 -184.88111 0 112000 -184.88111 -184.88111 1.8527625e-05 9.3354043e-05 0.00053034178 -0.00056811295 -184.88111 0 112100 -184.88111 -184.88111 4.1103948e-07 4.9773016e-07 3.3647947e-07 3.9890881e-07 -184.88111 0 112200 -184.88111 -184.88111 -2.6838213e-09 -2.0307084e-09 -3.8931286e-09 -2.1276268e-09 -184.88111 0 112300 -184.88111 -184.88111 -5.3228204e-10 -1.7841301e-10 -1.0748674e-09 -3.4356572e-10 -184.88111 0 112364 -184.88111 -184.88111 1.0332387e-10 -1.1240022e-10 -8.1979687e-11 5.0435152e-10 -184.88111 0 Loop time of 13.1216 on 1 procs for 1041 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.881035244 -184.881109093 -184.881109093 Force two-norm initial, final = 0.121148 2.37418e-12 Force max component initial, final = 0.0918543 2.10828e-12 Final line search alpha, max atom move = 1 2.10828e-12 Iterations, force evaluations = 1041 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.745 | 11.745 | 11.745 | 0.0 | 89.51 Neigh | 0.031572 | 0.031572 | 0.031572 | 0.0 | 0.24 Comm | 0.43374 | 0.43374 | 0.43374 | 0.0 | 3.31 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0022013 | 0.0022013 | 0.0022013 | 0.0 | 0.02 Other | | 0.9082 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112364 -184.88017 -184.88017 -1.6730706 -3.7291244 1.8778389 -3.1679264 -184.88017 0 112400 -184.88017 -184.88017 -0.31639199 -0.32495482 -0.59827915 -0.025942008 -184.88017 0 112500 -184.88018 -184.88018 -0.041859238 -0.028202162 -0.038412956 -0.058962597 -184.88018 0 112600 -184.88018 -184.88018 -0.017106059 -0.015861664 -0.007680676 -0.027775836 -184.88018 0 112671 -184.88018 -184.88018 -0.001514869 -0.0071491638 -0.0028841435 0.0054887002 -184.88018 0 Loop time of 3.89521 on 1 procs for 307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.88017009 -184.880175084 -184.880175084 Force two-norm initial, final = 0.0225985 4.09741e-05 Force max component initial, final = 0.0155894 2.98868e-05 Final line search alpha, max atom move = 1 2.98868e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3356 | 3.3356 | 3.3356 | 0.0 | 85.63 Neigh | 0.064744 | 0.064744 | 0.064744 | 0.0 | 1.66 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 3.04 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.02 Other | | 0.3758 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 10 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 : 112671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112671 -184.89178 -184.89178 7.8563591 28.446715 0.40356448 -5.281202 -184.89178 0 112700 -184.89182 -184.89182 -0.074956399 -0.35608644 0.00081517363 0.13040207 -184.89182 0 112800 -184.89182 -184.89182 0.072844646 0.09216368 -0.024305457 0.15067571 -184.89182 0 112900 -184.89182 -184.89182 0.20268204 0.06845618 0.23500945 0.30458049 -184.89182 0 113000 -184.89182 -184.89182 -0.021860159 -0.027075666 -0.019165279 -0.019339532 -184.89182 0 113100 -184.89182 -184.89182 -0.00013352603 0.00035539813 -0.00020937088 -0.00054660534 -184.89182 0 113106 -184.89182 -184.89182 1.6376974e-07 -1.9761513e-06 1.2678477e-06 1.1996128e-06 -184.89182 0 Loop time of 5.55905 on 1 procs for 435 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.89177557 -184.891820069 -184.891820069 Force two-norm initial, final = 0.121813 6.21414e-08 Force max component initial, final = 0.118918 1.2722e-08 Final line search alpha, max atom move = 0.5 6.36101e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9745 | 4.9745 | 4.9745 | 0.0 | 89.49 Neigh | 0.039204 | 0.039204 | 0.039204 | 0.0 | 0.71 Comm | 0.20302 | 0.20302 | 0.20302 | 0.0 | 3.65 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.02 Other | | 0.3412 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113106 -184.91524 -184.91524 -8.6071093 20.841632 -2.8695628 -43.793397 -184.91524 0 113200 -184.91553 -184.91553 0.77233842 0.089361162 0.39538087 1.8322732 -184.91553 0 113300 -184.91554 -184.91554 1.2066594 0.94065649 0.75396791 1.9253537 -184.91554 0 113400 -184.91554 -184.91554 -0.71125433 -0.68982094 -0.67610893 -0.76783311 -184.91554 0 113500 -184.91554 -184.91554 -0.36344487 -0.3835647 -0.087461699 -0.6193082 -184.91554 0 113600 -184.91554 -184.91554 0.094019194 0.06406162 0.10760276 0.1103932 -184.91554 0 113700 -184.91554 -184.91554 0.025246381 -0.015398727 0.019626336 0.071511534 -184.91554 0 113800 -184.91554 -184.91554 -5.2667069e-05 -0.0046221938 -0.0062470927 0.010711285 -184.91554 0 113900 -184.91554 -184.91554 -0.0045098118 -0.0052028907 -0.0024699624 -0.0058565822 -184.91554 0 114000 -184.91554 -184.91554 -3.7793604e-06 -1.7085694e-06 -3.8995006e-06 -5.730011e-06 -184.91554 0 114090 -184.91554 -184.91554 -5.0806497e-07 -4.0860679e-07 -5.9394263e-07 -5.2164548e-07 -184.91554 0 Loop time of 13.3869 on 1 procs for 984 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.915243301 -184.915542701 -184.915542701 Force two-norm initial, final = 0.206052 5.51356e-09 Force max component initial, final = 0.183083 2.48294e-09 Final line search alpha, max atom move = 1 2.48294e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.95 | 10.95 | 10.95 | 0.0 | 81.80 Neigh | 1.1178 | 1.1178 | 1.1178 | 0.0 | 8.35 Comm | 0.44798 | 0.44798 | 0.44798 | 0.0 | 3.35 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.022399 | 0.022399 | 0.022399 | 0.0 | 0.17 Other | | 0.8485 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 213 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 : 114090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114090 -184.94999 -184.94999 -8.4564745 30.609215 4.0428279 -60.021466 -184.94999 0 114100 -184.95041 -184.95041 -6.303367 -16.607521 -19.953026 17.650446 -184.95041 0 114200 -184.95057 -184.95057 0.53203275 -1.6546704 1.4528042 1.7979644 -184.95057 0 114300 -184.95058 -184.95058 0.012010251 0.042953838 0.014059903 -0.020982988 -184.95058 0 114400 -184.95058 -184.95058 -0.0016737 -0.021964065 0.0019541855 0.014988779 -184.95058 0 114500 -184.95058 -184.95058 -3.6565558e-05 -0.00044548511 0.00011490307 0.00022088536 -184.95058 0 114596 -184.95058 -184.95058 -3.4698945e-07 2.1768046e-06 -1.1030857e-05 7.8130845e-06 -184.95058 0 Loop time of 6.76345 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.949993976 -184.950577102 -184.950577102 Force two-norm initial, final = 0.286357 5.92703e-08 Force max component initial, final = 0.250902 4.61082e-08 Final line search alpha, max atom move = 1 4.61082e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8636 | 5.8636 | 5.8636 | 0.0 | 86.69 Neigh | 0.2784 | 0.2784 | 0.2784 | 0.0 | 4.12 Comm | 0.12558 | 0.12558 | 0.12558 | 0.0 | 1.86 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.02 Other | | 0.4947 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114596 -184.99481 -184.99481 -15.798655 32.651977 5.8289225 -85.876864 -184.99481 0 114600 -184.9952 -184.9952 76.573691 59.988299 101.94696 67.785812 -184.9952 0 114700 -184.99582 -184.99582 1.0201293 0.36982434 0.26460368 2.4259599 -184.99582 0 114800 -184.99585 -184.99585 1.9416998 0.99022517 1.3007552 3.534119 -184.99585 0 114900 -184.99586 -184.99586 0.65033719 0.4197904 0.32388448 1.2073367 -184.99586 0 115000 -184.99586 -184.99586 0.077503042 0.39852783 -0.15287591 -0.013142792 -184.99586 0 115100 -184.99586 -184.99586 0.003909959 0.0044689686 0.0013600741 0.0059008344 -184.99586 0 115200 -184.99586 -184.99586 0.0064210527 -0.013178106 0.012274014 0.020167249 -184.99586 0 115286 -184.99586 -184.99586 0.00073761331 0.0021253533 0.0016683949 -0.0015809082 -184.99586 0 Loop time of 10.3528 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 = -184.994808094 -184.995864438 -184.995864438 Force two-norm initial, final = 0.390253 2.61783e-05 Force max component initial, final = 0.358942 8.88047e-06 Final line search alpha, max atom move = 1 8.88047e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8171 | 7.8171 | 7.8171 | 0.0 | 75.51 Neigh | 1.6461 | 1.6461 | 1.6461 | 0.0 | 15.90 Comm | 0.39328 | 0.39328 | 0.39328 | 0.0 | 3.80 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.21 Other | | 0.4744 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 357 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115286 -185.04883 -185.04883 -18.637451 41.49318 5.3639091 -102.76944 -185.04883 0 115300 -185.05006 -185.05006 0.41690419 11.029024 1.3534308 -11.131743 -185.05006 0 115400 -185.05034 -185.05034 -3.828309 -1.764326 -3.2195081 -6.501093 -185.05034 0 115500 -185.05037 -185.05037 -2.0620686 -1.7092405 -1.1740628 -3.3029026 -185.05037 0 115600 -185.05038 -185.05038 -0.45058316 0.1449812 -0.14892967 -1.347801 -185.05038 0 115700 -185.05038 -185.05038 -0.0088815509 -0.11188741 0.17924015 -0.093997386 -185.05038 0 115800 -185.05038 -185.05038 -0.037204103 -0.038064592 -0.063364445 -0.010183272 -185.05038 0 115882 -185.05038 -185.05038 0.00056697295 0.00065108465 -0.00041115039 0.0014609846 -185.05038 0 Loop time of 9.15871 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.048826656 -185.05038199 -185.05038199 Force two-norm initial, final = 0.470297 9.2051e-06 Force max component initial, final = 0.429469 6.10619e-06 Final line search alpha, max atom move = 1 6.10619e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9155 | 6.9155 | 6.9155 | 0.0 | 75.51 Neigh | 1.4662 | 1.4662 | 1.4662 | 0.0 | 16.01 Comm | 0.35155 | 0.35155 | 0.35155 | 0.0 | 3.84 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.01 Other | | 0.4239 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 352 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115882 -185.11112 -185.11112 -19.160836 46.540716 12.241098 -116.26432 -185.11112 0 115900 -185.11291 -185.11291 0.0099401422 1.9294758 0.36244652 -2.2621019 -185.11291 0 116000 -185.11321 -185.11321 -2.9180217 -5.6819157 -5.149762 2.0776126 -185.11321 0 116100 -185.11326 -185.11326 -2.6791687 -1.5400734 -2.0818165 -4.4156161 -185.11326 0 116200 -185.11326 -185.11326 -0.064609505 -0.049672083 0.0879327 -0.23208913 -185.11326 0 116300 -185.11326 -185.11326 -0.12120073 -0.25110997 -0.12450815 0.012015937 -185.11326 0 116400 -185.11326 -185.11326 0.035457484 0.050397722 -0.11781139 0.17378612 -185.11326 0 116500 -185.11326 -185.11326 0.018407394 0.033725569 0.018353797 0.0031428175 -185.11326 0 116600 -185.11326 -185.11326 0.00018815767 0.00017694674 0.00026360763 0.00012391864 -185.11326 0 116700 -185.11326 -185.11326 -0.00046825826 0.00043298201 0.0018587219 -0.0036964787 -185.11326 0 116800 -185.11326 -185.11326 -0.00011744735 -0.00051043436 0.00012812425 2.9968049e-05 -185.11326 0 116836 -185.11326 -185.11326 -0.00014578768 0.00029769178 -0.0009483536 0.0002132988 -185.11326 0 Loop time of 12.9283 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.111115921 -185.113261666 -185.113261666 Force two-norm initial, final = 0.533284 4.32174e-06 Force max component initial, final = 0.485758 3.96133e-06 Final line search alpha, max atom move = 1 3.96133e-06 Iterations, force evaluations = 954 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.665 | 10.665 | 10.665 | 0.0 | 82.49 Neigh | 1.1566 | 1.1566 | 1.1566 | 0.0 | 8.95 Comm | 0.38095 | 0.38095 | 0.38095 | 0.0 | 2.95 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 0.01 Other | | 0.7238 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 216 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 : 116836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116836 -185.18086 -185.18086 -27.585669 42.665618 16.986429 -142.40905 -185.18086 0 116900 -185.18349 -185.18349 -2.8707086 -3.4941736 -9.8486119 4.7306597 -185.18349 0 117000 -185.18363 -185.18363 2.4919099 1.1039438 1.8880589 4.483727 -185.18363 0 117100 -185.18364 -185.18364 0.72836184 0.45075015 1.0062938 0.7280416 -185.18364 0 117200 -185.18364 -185.18364 -0.31244801 -0.85687141 -0.20342005 0.12294743 -185.18364 0 117300 -185.18364 -185.18364 0.10682266 0.097075801 0.16778457 0.055607595 -185.18364 0 117400 -185.18364 -185.18364 -0.053270011 -0.052730075 -0.083875259 -0.023204699 -185.18364 0 117500 -185.18364 -185.18364 -0.00053639418 -0.00071523609 -0.0012530655 0.00035911906 -185.18364 0 117542 -185.18364 -185.18364 -9.0505973e-08 -1.7394627e-05 1.3882795e-05 3.2403139e-06 -185.18364 0 Loop time of 9.66757 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.18085937 -185.183642252 -185.183642252 Force two-norm initial, final = 0.632947 2.16094e-06 Force max component initial, final = 0.594826 4.49637e-07 Final line search alpha, max atom move = 0.5 2.24819e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9854 | 7.9854 | 7.9854 | 0.0 | 82.60 Neigh | 0.76213 | 0.76213 | 0.76213 | 0.0 | 7.88 Comm | 0.28397 | 0.28397 | 0.28397 | 0.0 | 2.94 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.01 Other | | 0.6344 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 175 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 : 117542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117542 -185.25624 -185.25624 -27.247674 45.026463 19.432954 -146.20244 -185.25624 0 117600 -185.25936 -185.25936 -1.6211189 0.67521865 -3.1459744 -2.392601 -185.25936 0 117700 -185.25952 -185.25952 -0.11177234 0.7397789 -0.6149271 -0.46016884 -185.25952 0 117800 -185.25953 -185.25953 -0.12663 -0.08159674 -0.13539933 -0.16289394 -185.25953 0 117900 -185.25953 -185.25953 -0.24392442 -0.42663181 -0.24796157 -0.057179897 -185.25953 0 118000 -185.25953 -185.25953 -0.070268676 -0.024709801 -0.10616395 -0.079932282 -185.25953 0 118100 -185.25953 -185.25953 -0.089119882 -0.11815547 -0.0090572295 -0.14014694 -185.25953 0 118200 -185.25953 -185.25953 0.11600564 0.1000081 0.063580722 0.1844281 -185.25953 0 118300 -185.25953 -185.25953 0.17877709 0.67983668 -0.038157634 -0.10534777 -185.25953 0 118400 -185.25953 -185.25953 -0.12086909 -0.022862641 -0.29894529 -0.040799349 -185.25953 0 118500 -185.25953 -185.25953 -0.15575341 -0.25321794 -0.11524437 -0.098797939 -185.25953 0 118600 -185.25953 -185.25953 -0.003558472 0.0028735334 0.0023448 -0.015893749 -185.25953 0 118700 -185.25953 -185.25953 -0.022414718 -0.025939323 -0.024133769 -0.017171062 -185.25953 0 118800 -185.25953 -185.25953 0.0019218421 0.013400838 0.0029526914 -0.010588003 -185.25953 0 118900 -185.25953 -185.25953 0.00015206094 0.00098214166 -0.00018758526 -0.00033837358 -185.25953 0 118939 -185.25953 -185.25953 -0.0011333315 0.0022488527 -0.0042729799 -0.0013758674 -185.25953 0 Loop time of 18.1323 on 1 procs for 1397 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.256243307 -185.259531849 -185.259531849 Force two-norm initial, final = 0.652508 2.13278e-05 Force max component initial, final = 0.610465 1.78353e-05 Final line search alpha, max atom move = 1 1.78353e-05 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.85 | 15.85 | 15.85 | 0.0 | 87.42 Neigh | 0.64554 | 0.64554 | 0.64554 | 0.0 | 3.56 Comm | 0.49256 | 0.49256 | 0.49256 | 0.0 | 2.72 Output | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.00 Modify | 0.043742 | 0.043742 | 0.043742 | 0.0 | 0.24 Other | | 1.1 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118939 -185.33483 -185.33483 -28.151085 35.815287 18.951428 -139.21997 -185.33483 0 119000 -185.33769 -185.33769 -2.6234785 -3.1383749 -8.3511903 3.6191299 -185.33769 0 119100 -185.33786 -185.33786 -2.7753452 -2.2421415 -2.4662762 -3.617618 -185.33786 0 119200 -185.33791 -185.33791 -1.4991351 -0.13355784 0.17254133 -4.5363887 -185.33791 0 119300 -185.33793 -185.33793 1.5485702 -0.90282436 1.0717057 4.4768294 -185.33793 0 119400 -185.33794 -185.33794 -0.034040283 -0.10197343 0.10478948 -0.1049369 -185.33794 0 119500 -185.33794 -185.33794 -0.042535715 -0.017915107 -0.027462461 -0.082229577 -185.33794 0 119600 -185.33794 -185.33794 -0.0055037907 0.0069581899 -0.011286874 -0.012182688 -185.33794 0 119658 -185.33794 -185.33794 0.00035075725 0.00040432864 0.00031761142 0.00033033168 -185.33794 0 Loop time of 11.5583 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.334827337 -185.337938369 -185.337938369 Force two-norm initial, final = 0.614783 3.79089e-06 Force max component initial, final = 0.581087 1.68672e-06 Final line search alpha, max atom move = 1 1.68672e-06 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1619 | 8.1619 | 8.1619 | 0.0 | 70.61 Neigh | 2.3001 | 2.3001 | 2.3001 | 0.0 | 19.90 Comm | 0.43127 | 0.43127 | 0.43127 | 0.0 | 3.73 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.01 Other | | 0.6633 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 528 Dangerous builds = 438 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119658 -185.41201 -185.41201 -31.685898 22.962533 20.515183 -138.53541 -185.41201 0 119700 -185.4147 -185.4147 -2.4431706 -5.217015 4.3088302 -6.4213269 -185.4147 0 119800 -185.41503 -185.41503 -0.48769319 -3.2718491 -2.0700819 3.8788514 -185.41503 0 119900 -185.41509 -185.41509 -0.79933429 -0.24614581 -0.94496575 -1.2068913 -185.41509 0 120000 -185.41509 -185.41509 0.0079261549 0.015224129 0.086673897 -0.078119562 -185.41509 0 120100 -185.41509 -185.41509 -0.17801287 -0.14829617 -0.12633275 -0.25940969 -185.41509 0 120200 -185.41509 -185.41509 -0.00051733781 -0.00015235613 0.0017228855 -0.0031225429 -185.41509 0 120300 -185.41509 -185.41509 0.00039334206 2.6995188e-05 0.00041891477 0.00073411624 -185.41509 0 120400 -185.41509 -185.41509 -5.0278492e-06 3.4451764e-05 -4.4862445e-05 -4.6728669e-06 -185.41509 0 120500 -185.41509 -185.41509 -8.191761e-08 -2.7921998e-08 -1.3599598e-07 -8.183485e-08 -185.41509 0 120600 -185.41509 -185.41509 3.2638899e-09 6.2218546e-10 4.6307865e-10 8.7064057e-09 -185.41509 0 120700 -185.41509 -185.41509 -9.2450561e-10 -8.8261172e-10 -9.2555906e-10 -9.6534605e-10 -185.41509 0 120717 -185.41509 -185.41509 2.9430662e-10 2.5632543e-10 8.5436875e-10 -2.2777432e-10 -185.41509 0 Loop time of 14.2856 on 1 procs for 1059 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.412006548 -185.415094404 -185.415094404 Force two-norm initial, final = 0.601608 4.01968e-12 Force max component initial, final = 0.578061 3.56372e-12 Final line search alpha, max atom move = 1 3.56372e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.311 | 12.311 | 12.311 | 0.0 | 86.18 Neigh | 0.72793 | 0.72793 | 0.72793 | 0.0 | 5.10 Comm | 0.38597 | 0.38597 | 0.38597 | 0.0 | 2.70 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.0021522 | 0.0021522 | 0.0021522 | 0.0 | 0.02 Other | | 0.8582 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 206 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 : 120717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120717 -185.48428 -185.48428 -25.818252 16.094083 29.442107 -122.99095 -185.48428 0 120800 -185.48678 -185.48678 2.824084 3.5245873 2.7951489 2.1525158 -185.48678 0 120900 -185.48683 -185.48683 -1.0613021 -1.5005626 -1.6819357 -0.0014079315 -185.48683 0 121000 -185.48685 -185.48685 -1.0385259 -2.1138759 -1.77218 0.77047806 -185.48685 0 121100 -185.48686 -185.48686 -0.11119541 0.15012152 -0.10966957 -0.37403819 -185.48686 0 121200 -185.48686 -185.48686 -0.020397843 -0.012570928 -0.022615444 -0.026007158 -185.48686 0 121300 -185.48686 -185.48686 -0.0015494548 -0.0025808602 -0.00078450759 -0.0012829965 -185.48686 0 121400 -185.48686 -185.48686 -0.00012336167 -9.5208964e-05 -0.00015615975 -0.00011871629 -185.48686 0 121500 -185.48686 -185.48686 -8.3846778e-06 -2.7367175e-06 -2.0722876e-05 -1.6944402e-06 -185.48686 0 121600 -185.48686 -185.48686 -4.7015689e-05 -3.0514807e-05 -4.7470388e-05 -6.3061873e-05 -185.48686 0 121700 -185.48686 -185.48686 -1.0212342e-05 -9.7210689e-06 3.4737559e-06 -2.4389713e-05 -185.48686 0 121791 -185.48686 -185.48686 -1.8055111e-07 -1.3473061e-07 -2.364927e-07 -1.7043001e-07 -185.48686 0 Loop time of 15.5116 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.484284732 -185.48685797 -185.48685797 Force two-norm initial, final = 0.540647 1.06982e-08 Force max component initial, final = 0.51303 2.85037e-09 Final line search alpha, max atom move = 0.5 1.42519e-09 Iterations, force evaluations = 1074 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.993 | 11.993 | 11.993 | 0.0 | 77.32 Neigh | 1.8121 | 1.8121 | 1.8121 | 0.0 | 11.68 Comm | 0.5603 | 0.5603 | 0.5603 | 0.0 | 3.61 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.022586 | 0.022586 | 0.022586 | 0.0 | 0.15 Other | | 1.123 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 414 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121791 -185.54696 -185.54696 -20.478433 6.0128728 37.329233 -104.7774 -185.54696 0 121800 -185.5482 -185.5482 -25.94347 -30.297284 -9.436779 -38.096347 -185.5482 0 121900 -185.54883 -185.54883 4.2113799 6.0633709 8.5205563 -1.9497875 -185.54883 0 122000 -185.54889 -185.54889 -0.060180976 -0.060380272 -1.1475612 1.0273985 -185.54889 0 122100 -185.54889 -185.54889 0.040140715 -0.028046498 0.045078784 0.10338986 -185.54889 0 122200 -185.54889 -185.54889 0.035884348 0.14499371 0.099848288 -0.13718895 -185.54889 0 122300 -185.54889 -185.54889 0.0010293721 0.00071811593 0.0020346279 0.00033537245 -185.54889 0 122400 -185.54889 -185.54889 3.5473992e-05 -1.7093784e-05 1.3869245e-05 0.00010964651 -185.54889 0 122500 -185.54889 -185.54889 -6.3810256e-08 -8.2096324e-06 3.9001988e-06 4.1180028e-06 -185.54889 0 122525 -185.54889 -185.54889 -1.952407e-07 1.6159252e-06 -2.0525509e-06 -1.4909644e-07 -185.54889 0 Loop time of 10.4718 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.54696349 -185.548892141 -185.548892141 Force two-norm initial, final = 0.472072 3.60437e-08 Force max component initial, final = 0.436948 8.55659e-09 Final line search alpha, max atom move = 0.5 4.2783e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2596 | 8.2596 | 8.2596 | 0.0 | 78.87 Neigh | 1.0147 | 1.0147 | 1.0147 | 0.0 | 9.69 Comm | 0.47074 | 0.47074 | 0.47074 | 0.0 | 4.50 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.21 Other | | 0.7045 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 258 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122525 -185.59657 -185.59657 -12.02914 -7.6888353 49.615543 -78.014126 -185.59657 0 122600 -185.59772 -185.59772 -4.7861955 -2.0426096 -1.7527404 -10.563236 -185.59772 0 122700 -185.59776 -185.59776 -0.84891647 -1.0920877 -0.81036961 -0.64429208 -185.59776 0 122800 -185.59777 -185.59777 -0.13437375 -0.14466319 -0.1773512 -0.081106844 -185.59777 0 122900 -185.59777 -185.59777 0.28190731 0.29333873 0.49948964 0.052893562 -185.59777 0 123000 -185.59777 -185.59777 0.0023256711 -0.029264635 0.038589854 -0.0023482059 -185.59777 0 123100 -185.59777 -185.59777 -0.00022348072 -0.0053386445 0.010720265 -0.0060520623 -185.59777 0 123198 -185.59777 -185.59777 -0.0015855535 -0.00043613769 -0.0027580161 -0.0015625068 -185.59777 0 Loop time of 8.96575 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.596567983 -185.597765648 -185.597765648 Force two-norm initial, final = 0.392392 1.87872e-05 Force max component initial, final = 0.325276 1.14951e-05 Final line search alpha, max atom move = 1 1.14951e-05 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6244 | 7.6244 | 7.6244 | 0.0 | 85.04 Neigh | 0.55079 | 0.55079 | 0.55079 | 0.0 | 6.14 Comm | 0.18436 | 0.18436 | 0.18436 | 0.0 | 2.06 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.021722 | 0.021722 | 0.021722 | 0.0 | 0.24 Other | | 0.5842 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 123198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123198 -185.63091 -185.63091 -7.0627772 -23.395658 54.612989 -52.405663 -185.63091 0 123200 -185.63099 -185.63099 -6.6024993 -5.1581555 -12.501966 -2.1473766 -185.63099 0 123300 -185.63148 -185.63148 2.0686225 2.4056048 1.7188925 2.0813701 -185.63148 0 123400 -185.63149 -185.63149 1.4331173 1.0636333 0.79152991 2.4441887 -185.63149 0 123500 -185.6315 -185.6315 -0.15223219 -0.31152607 -0.32473682 0.17956631 -185.6315 0 123600 -185.6315 -185.6315 -0.023351433 0.133237 -0.62528169 0.42199039 -185.6315 0 123700 -185.6315 -185.6315 -0.033013086 0.20283746 -0.17753849 -0.12433823 -185.6315 0 123800 -185.6315 -185.6315 0.0013614903 -0.0021480451 0.00095385164 0.0052786645 -185.6315 0 123900 -185.6315 -185.6315 0.0013048946 0.0021975223 0.0010995114 0.00061765001 -185.6315 0 124000 -185.6315 -185.6315 -0.0015756281 -0.001831924 -0.00073887338 -0.0021560868 -185.6315 0 124100 -185.6315 -185.6315 -0.0025942742 -0.0034613748 -0.0016668576 -0.0026545903 -185.6315 0 124200 -185.6315 -185.6315 -0.0016464004 -0.0018426629 -0.0010184286 -0.0020781095 -185.6315 0 124287 -185.6315 -185.6315 0.00015778325 0.00016922556 0.00013212882 0.00017199538 -185.6315 0 Loop time of 14.9242 on 1 procs for 1089 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.630910964 -185.631500675 -185.631500675 Force two-norm initial, final = 0.33342 1.1897e-06 Force max component initial, final = 0.227673 7.17145e-07 Final line search alpha, max atom move = 1 7.17145e-07 Iterations, force evaluations = 1089 2177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.61 | 12.61 | 12.61 | 0.0 | 84.49 Neigh | 0.88447 | 0.88447 | 0.88447 | 0.0 | 5.93 Comm | 0.34209 | 0.34209 | 0.34209 | 0.0 | 2.29 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.022726 | 0.022726 | 0.022726 | 0.0 | 0.15 Other | | 1.064 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 257 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 : 124287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124287 -185.64929 -185.64929 -1.8727394 -37.689699 58.133376 -26.061895 -185.64929 0 124300 -185.64947 -185.64947 -6.6066436 -12.850824 -6.5531737 -0.41593305 -185.64947 0 124400 -185.6495 -185.6495 -0.035319886 -0.57842367 -0.062511098 0.53497511 -185.6495 0 124500 -185.6495 -185.6495 0.0028954099 -0.00058572262 0.0079851003 0.0012868522 -185.6495 0 124600 -185.6495 -185.6495 -2.9628617e-05 -3.6693052e-05 0.00013024926 -0.00018244206 -185.6495 0 124700 -185.6495 -185.6495 -1.6026111e-06 -1.509026e-05 -7.3394566e-06 1.7621883e-05 -185.6495 0 124800 -185.6495 -185.6495 2.405494e-09 2.5359589e-09 2.0548664e-09 2.6256567e-09 -185.6495 0 124814 -185.6495 -185.6495 -5.0581368e-09 -9.7316678e-09 -1.0548466e-08 5.105723e-09 -185.6495 0 Loop time of 6.76573 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.649293809 -185.64950285 -185.64950285 Force two-norm initial, final = 0.309534 6.37162e-11 Force max component initial, final = 0.242334 4.39558e-11 Final line search alpha, max atom move = 1 4.39558e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9149 | 5.9149 | 5.9149 | 0.0 | 87.43 Neigh | 0.1636 | 0.1636 | 0.1636 | 0.0 | 2.42 Comm | 0.2084 | 0.2084 | 0.2084 | 0.0 | 3.08 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.02 Other | | 0.4775 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124814 -185.65305 -185.65305 -5.2636692 -59.331649 53.522671 -9.9820302 -185.65305 0 124900 -185.65315 -185.65315 0.2871124 0.27713577 0.26964294 0.31455849 -185.65315 0 125000 -185.65315 -185.65315 -0.27180115 -0.26633332 -0.37090338 -0.17816674 -185.65315 0 125100 -185.65315 -185.65315 0.082290006 0.020288086 0.06470936 0.16187257 -185.65315 0 125200 -185.65315 -185.65315 0.00024868677 0.0033831858 0.00209476 -0.0047318856 -185.65315 0 125300 -185.65315 -185.65315 8.1181391e-06 0.00010479134 -0.00018851985 0.00010808293 -185.65315 0 125400 -185.65315 -185.65315 -5.0590638e-05 0.00031272119 -0.00012745212 -0.00033704098 -185.65315 0 125426 -185.65315 -185.65315 -6.4768015e-06 2.9653623e-06 1.8544022e-06 -2.4250169e-05 -185.65315 0 Loop time of 7.73494 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 = -185.653045075 -185.653146558 -185.653146558 Force two-norm initial, final = 0.335757 1.3704e-07 Force max component initial, final = 0.247325 1.01087e-07 Final line search alpha, max atom move = 1 1.01087e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0425 | 7.0425 | 7.0425 | 0.0 | 91.05 Neigh | 0.050426 | 0.050426 | 0.050426 | 0.0 | 0.65 Comm | 0.13015 | 0.13015 | 0.13015 | 0.0 | 1.68 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.02 Other | | 0.5104 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 125426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125426 -185.64276 -185.64276 3.4137942 -0.59142888 -6.7942275 17.627039 -185.64276 0 125500 -185.64282 -185.64282 0.45671944 1.1912183 -0.33023223 0.50917223 -185.64282 0 125600 -185.64282 -185.64282 -0.16453293 -0.1995279 -0.1713713 -0.1226996 -185.64282 0 125700 -185.64282 -185.64282 0.0011949278 0.0013145869 0.0021113364 0.00015886004 -185.64282 0 125800 -185.64282 -185.64282 -6.4285002e-05 -0.00095768439 -0.00084089466 0.001605724 -185.64282 0 125845 -185.64282 -185.64282 -1.6841484e-06 -1.0360202e-06 -2.3474822e-06 -1.6689429e-06 -185.64282 0 Loop time of 5.42391 on 1 procs for 419 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.642764147 -185.642821475 -185.642821475 Force two-norm initial, final = 0.080125 3.87605e-08 Force max component initial, final = 0.0734753 9.78579e-09 Final line search alpha, max atom move = 0.5 4.8929e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.825 | 4.825 | 4.825 | 0.0 | 88.96 Neigh | 0.12078 | 0.12078 | 0.12078 | 0.0 | 2.23 Comm | 0.19499 | 0.19499 | 0.19499 | 0.0 | 3.60 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.02 Other | | 0.2822 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125845 -185.63229 -185.63229 -0.599326 -66.827855 51.163274 13.866604 -185.63229 0 125900 -185.63243 -185.63243 0.081275935 0.21372448 0.5700848 -0.53998147 -185.63243 0 126000 -185.63243 -185.63243 -0.17069314 -0.027327463 -0.18821153 -0.29654042 -185.63243 0 126100 -185.63243 -185.63243 -0.052034879 -0.10543234 0.081246969 -0.13191927 -185.63243 0 126200 -185.63244 -185.63244 0.03722528 0.032446871 0.03626645 0.042962519 -185.63244 0 126300 -185.63244 -185.63244 -0.0039733897 -0.00068904846 -0.0014667144 -0.0097644063 -185.63244 0 126400 -185.63244 -185.63244 -0.0040201498 0.0030960033 -0.00093056639 -0.014225886 -185.63244 0 126500 -185.63244 -185.63244 -0.00053842264 -0.0031214674 -0.0011205033 0.0026267027 -185.63244 0 126600 -185.63244 -185.63244 1.0747259e-06 3.7877659e-05 1.5869641e-05 -5.0523123e-05 -185.63244 0 126608 -185.63244 -185.63244 -8.1096847e-07 -8.9773039e-07 -1.0293328e-06 -5.0584226e-07 -185.63244 0 Loop time of 9.71339 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.63228816 -185.632435215 -185.632435215 Force two-norm initial, final = 0.355872 5.15805e-08 Force max component initial, final = 0.278569 9.66248e-09 Final line search alpha, max atom move = 0.5 4.83124e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7398 | 8.7398 | 8.7398 | 0.0 | 89.98 Neigh | 0.059189 | 0.059189 | 0.059189 | 0.0 | 0.61 Comm | 0.24049 | 0.24049 | 0.24049 | 0.0 | 2.48 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.017976 | 0.017976 | 0.017976 | 0.0 | 0.19 Other | | 0.6556 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126608 -185.61339 -185.61339 6.4037993 -61.625979 48.719418 32.117959 -185.61339 0 126700 -185.61367 -185.61367 -0.99131499 -2.9960374 -1.041779 1.0638714 -185.61367 0 126800 -185.61367 -185.61367 0.041244547 -0.19916441 -0.09618994 0.41908799 -185.61367 0 126900 -185.61367 -185.61367 0.11633351 0.16867888 0.1940714 -0.013749755 -185.61367 0 127000 -185.61368 -185.61368 0.32809369 0.26941558 0.65540866 0.059456827 -185.61368 0 127100 -185.61368 -185.61368 0.0043816425 -0.0097941917 0.035694494 -0.012755374 -185.61368 0 127200 -185.61368 -185.61368 7.332674e-05 -0.0002851494 0.00043581861 6.9311007e-05 -185.61368 0 127300 -185.61368 -185.61368 5.2343523e-06 1.1651517e-05 1.0795841e-05 -6.7443008e-06 -185.61368 0 127326 -185.61368 -185.61368 2.3664841e-07 2.0804861e-07 2.2227874e-07 2.7961789e-07 -185.61368 0 Loop time of 9.32129 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.613393777 -185.613675402 -185.613675402 Force two-norm initial, final = 0.354754 2.38587e-08 Force max component initial, final = 0.256883 4.97412e-09 Final line search alpha, max atom move = 0.5 2.48706e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2121 | 8.2121 | 8.2121 | 0.0 | 88.10 Neigh | 0.40557 | 0.40557 | 0.40557 | 0.0 | 4.35 Comm | 0.15919 | 0.15919 | 0.15919 | 0.0 | 1.71 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.02 Other | | 0.5426 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 65 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 : 127326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127326 -185.58989 -185.58989 8.1188507 -59.559571 43.893268 40.022855 -185.58989 0 127400 -185.59022 -185.59022 0.1885711 2.4136115 -0.29251068 -1.5553875 -185.59022 0 127500 -185.59023 -185.59023 -0.60978138 -0.90757486 -0.48807596 -0.43369332 -185.59023 0 127600 -185.59023 -185.59023 -0.038998204 -0.072347431 -0.033419806 -0.011227374 -185.59023 0 127700 -185.59023 -185.59023 0.023976726 0.013181299 0.09463082 -0.035881941 -185.59023 0 127800 -185.59023 -185.59023 0.012685612 -0.034946687 0.029172485 0.043831039 -185.59023 0 127900 -185.59023 -185.59023 0.0058832359 0.0043345092 0.0076663498 0.0056488489 -185.59023 0 128000 -185.59023 -185.59023 0.0020873503 0.0021654646 0.0028081567 0.0012884297 -185.59023 0 128100 -185.59023 -185.59023 0.00012608352 -0.00013931972 0.00044797491 6.9595368e-05 -185.59023 0 128200 -185.59023 -185.59023 -5.9184371e-06 5.9230153e-07 -7.9639336e-07 -1.7551219e-05 -185.59023 0 128300 -185.59023 -185.59023 2.3090013e-06 4.2972739e-06 3.1071556e-06 -4.7742567e-07 -185.59023 0 128400 -185.59023 -185.59023 -1.0900033e-06 -2.3943436e-06 9.6464956e-07 -1.8403158e-06 -185.59023 0 128421 -185.59023 -185.59023 5.029904e-11 3.1910113e-10 1.9835779e-09 -2.1517819e-09 -185.59023 0 Loop time of 14.1286 on 1 procs for 1095 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.589890215 -185.590231466 -185.590231466 Force two-norm initial, final = 0.352167 2.776e-10 Force max component initial, final = 0.248292 6.55665e-11 Final line search alpha, max atom move = 1 6.55665e-11 Iterations, force evaluations = 1095 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.414 | 12.414 | 12.414 | 0.0 | 87.87 Neigh | 0.44476 | 0.44476 | 0.44476 | 0.0 | 3.15 Comm | 0.52633 | 0.52633 | 0.52633 | 0.0 | 3.73 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0021889 | 0.0021889 | 0.0021889 | 0.0 | 0.02 Other | | 0.7405 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 92 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128421 -185.56516 -185.56516 12.773536 -51.155244 43.301343 46.174508 -185.56516 0 128500 -185.56552 -185.56552 1.9950782 3.9861661 0.52610457 1.4729638 -185.56552 0 128600 -185.56554 -185.56554 -0.37441627 -0.023073514 -0.18415874 -0.91601657 -185.56554 0 128700 -185.56554 -185.56554 0.2005645 0.1524721 0.28137635 0.16784504 -185.56554 0 128800 -185.56554 -185.56554 0.0016437116 0.0028105485 0.0027768896 -0.00065630339 -185.56554 0 128900 -185.56554 -185.56554 0.00020654953 0.00070468584 -6.5670908e-05 -1.9366332e-05 -185.56554 0 128991 -185.56554 -185.56554 0.00091251812 -3.7316862e-05 0.0016217253 0.0011531459 -185.56554 0 Loop time of 7.92358 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.565155695 -185.565539842 -185.565539842 Force two-norm initial, final = 0.341075 8.96582e-06 Force max component initial, final = 0.21327 6.76023e-06 Final line search alpha, max atom move = 1 6.76023e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4792 | 6.4792 | 6.4792 | 0.0 | 81.77 Neigh | 0.69385 | 0.69385 | 0.69385 | 0.0 | 8.76 Comm | 0.15794 | 0.15794 | 0.15794 | 0.0 | 1.99 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.02149 | 0.02149 | 0.02149 | 0.0 | 0.27 Other | | 0.5709 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 155 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 : 128991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128991 -185.5421 -185.5421 8.3704413 -45.20116 31.171911 39.140573 -185.5421 0 129000 -185.54229 -185.54229 -1.3283139 -2.3836948 0.48199391 -2.0832409 -185.54229 0 129100 -185.54236 -185.54236 -1.0610341 -0.16761556 -0.46797223 -2.5475146 -185.54236 0 129200 -185.54237 -185.54237 -0.83593661 -0.15940202 -0.074543296 -2.2738645 -185.54237 0 129300 -185.54238 -185.54238 -0.31491341 -0.46826037 -0.45009129 -0.026388557 -185.54238 0 129400 -185.54238 -185.54238 -0.0022235204 0.021170213 -0.017222473 -0.010618302 -185.54238 0 129500 -185.54238 -185.54238 -0.0049216019 -0.015584927 0.0021686267 -0.0013485053 -185.54238 0 129600 -185.54238 -185.54238 0.00043930926 0.0030255626 0.0073806298 -0.0090882646 -185.54238 0 129700 -185.54238 -185.54238 -0.0023103213 -0.00012167158 -0.0015087554 -0.0053005369 -185.54238 0 129800 -185.54238 -185.54238 -0.0002084278 0.0016044427 -0.0012494026 -0.00098032358 -185.54238 0 129887 -185.54238 -185.54238 0.0002006311 -0.0014406955 0.00037228547 0.0016703033 -185.54238 0 Loop time of 12.7412 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 = -185.542095454 -185.542378808 -185.542378808 Force two-norm initial, final = 0.282841 9.35997e-06 Force max component initial, final = 0.188468 6.96381e-06 Final line search alpha, max atom move = 1 6.96381e-06 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.279 | 10.279 | 10.279 | 0.0 | 80.68 Neigh | 1.4082 | 1.4082 | 1.4082 | 0.0 | 11.05 Comm | 0.22068 | 0.22068 | 0.22068 | 0.0 | 1.73 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0019174 | 0.0019174 | 0.0019174 | 0.0 | 0.02 Other | | 0.831 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 304 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129887 -185.52425 -185.52425 6.3611331 -34.444173 22.055127 31.472445 -185.52425 0 129900 -185.52439 -185.52439 -1.7190121 -1.1252886 -2.3644235 -1.6673242 -185.52439 0 130000 -185.52443 -185.52443 -0.12285065 -0.25046411 -0.3023742 0.18428638 -185.52443 0 130100 -185.52443 -185.52443 0.027322957 -0.033994549 0.070571941 0.045391479 -185.52443 0 130200 -185.52443 -185.52443 0.017337061 -0.08043291 0.15740636 -0.024962272 -185.52443 0 130300 -185.52443 -185.52443 0.00018166675 -0.00018518632 0.0007792788 -4.9092234e-05 -185.52443 0 130400 -185.52443 -185.52443 1.889217e-06 1.2897193e-06 2.8872774e-06 1.4906544e-06 -185.52443 0 130494 -185.52443 -185.52443 2.4164133e-07 2.6534493e-07 3.4359667e-07 1.1598241e-07 -185.52443 0 Loop time of 7.96061 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.524254987 -185.524431725 -185.524431725 Force two-norm initial, final = 0.216589 2.44227e-09 Force max component initial, final = 0.143627 1.43265e-09 Final line search alpha, max atom move = 1 1.43265e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6867 | 6.6867 | 6.6867 | 0.0 | 84.00 Neigh | 0.46093 | 0.46093 | 0.46093 | 0.0 | 5.79 Comm | 0.26763 | 0.26763 | 0.26763 | 0.0 | 3.36 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.02 Other | | 0.5438 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130494 -185.51347 -185.51347 7.7139779 -10.76895 12.34979 21.561094 -185.51347 0 130500 -185.51351 -185.51351 9.1753559 2.1450539 22.211402 3.1696121 -185.51351 0 130600 -185.51354 -185.51354 -0.12120278 -0.45952246 -0.22518234 0.32109644 -185.51354 0 130700 -185.51354 -185.51354 0.06878557 0.064997741 0.18467946 -0.043320493 -185.51354 0 130800 -185.51354 -185.51354 -0.0095499381 -0.020458522 -0.026680609 0.018489316 -185.51354 0 130900 -185.51354 -185.51354 -0.0051529227 -0.0056071985 -0.0051133292 -0.0047382404 -185.51354 0 131000 -185.51354 -185.51354 -1.1479968e-05 -0.00010662048 2.1776711e-05 5.0403867e-05 -185.51354 0 131052 -185.51354 -185.51354 -1.6514315e-05 2.089461e-05 -8.4237361e-05 1.3799808e-05 -185.51354 0 Loop time of 7.45478 on 1 procs for 558 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 = -185.51346741 -185.513544371 -185.513544371 Force two-norm initial, final = 0.11417 5.57584e-07 Force max component initial, final = 0.0899113 3.51282e-07 Final line search alpha, max atom move = 1 3.51282e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3838 | 6.3838 | 6.3838 | 0.0 | 85.63 Neigh | 0.39723 | 0.39723 | 0.39723 | 0.0 | 5.33 Comm | 0.095338 | 0.095338 | 0.095338 | 0.0 | 1.28 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.02 Other | | 0.577 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 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 : 131052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131052 -185.51029 -185.51029 4.9186175 -2.0187312 4.6006788 12.173905 -185.51029 0 131100 -185.51031 -185.51031 -0.0067328897 0.52358776 -0.14266537 -0.40112105 -185.51031 0 131200 -185.51031 -185.51031 0.2611463 0.29221237 0.13161691 0.35960961 -185.51031 0 131300 -185.51031 -185.51031 -0.087526181 -0.33132698 -0.11360524 0.18235368 -185.51031 0 131400 -185.51031 -185.51031 -0.19686689 -0.35492025 -0.25137543 0.015695015 -185.51031 0 131500 -185.51032 -185.51032 -0.189495 -0.17503061 -0.2565006 -0.13695378 -185.51032 0 131600 -185.51032 -185.51032 0.0034500067 0.0018541795 0.0033841793 0.0051116612 -185.51032 0 131700 -185.51032 -185.51032 -0.0001351805 -0.00012727909 -0.00016830469 -0.00010995771 -185.51032 0 131768 -185.51032 -185.51032 -4.6786176e-08 -7.7434851e-08 -4.9424038e-07 4.313167e-07 -185.51032 0 Loop time of 9.06479 on 1 procs for 716 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.510292791 -185.51031536 -185.51031536 Force two-norm initial, final = 0.0554543 1.16941e-07 Force max component initial, final = 0.0507695 2.32398e-08 Final line search alpha, max atom move = 0.5 1.16199e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2786 | 8.2786 | 8.2786 | 0.0 | 91.33 Neigh | 0.013922 | 0.013922 | 0.013922 | 0.0 | 0.15 Comm | 0.17606 | 0.17606 | 0.17606 | 0.0 | 1.94 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 0.02 Other | | 0.5945 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 131768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131768 -185.51415 -185.51415 -11.612249 -5.9651657 -6.3045905 -22.566992 -185.51415 0 131800 -185.51419 -185.51419 0.24156194 -0.32234815 -0.98161372 2.0286477 -185.51419 0 131900 -185.51419 -185.51419 -0.65693317 -1.4246524 -1.0449149 0.49876786 -185.51419 0 132000 -185.5142 -185.5142 -1.0087076 -1.0704112 -0.89013868 -1.065573 -185.5142 0 132100 -185.5142 -185.5142 0.13982424 0.30915217 0.23982384 -0.12950329 -185.5142 0 132200 -185.5142 -185.5142 0.0013396435 -0.0086791956 0.19237411 -0.17967598 -185.5142 0 132300 -185.5142 -185.5142 -0.024041518 -0.027638466 0.00024219781 -0.044728287 -185.5142 0 132400 -185.5142 -185.5142 -0.0017648519 -0.0015892119 -0.0010813404 -0.0026240036 -185.5142 0 132474 -185.5142 -185.5142 8.1657451e-08 -6.2703948e-06 7.3905452e-06 -8.7517811e-07 -185.5142 0 Loop time of 9.39779 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.514154953 -185.514201079 -185.514201079 Force two-norm initial, final = 0.101151 8.83167e-07 Force max component initial, final = 0.0941163 1.54261e-07 Final line search alpha, max atom move = 0.5 7.71306e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3329 | 8.3329 | 8.3329 | 0.0 | 88.67 Neigh | 0.31263 | 0.31263 | 0.31263 | 0.0 | 3.33 Comm | 0.25892 | 0.25892 | 0.25892 | 0.0 | 2.76 Output | 0.020674 | 0.020674 | 0.020674 | 0.0 | 0.22 Modify | 0.021768 | 0.021768 | 0.021768 | 0.0 | 0.23 Other | | 0.4509 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 104 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 : 132474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132474 -185.52495 -185.52495 -7.8065852 9.1035739 -14.632685 -17.890644 -185.52495 0 132500 -185.52501 -185.52501 -0.51296969 -0.46726739 -0.37995478 -0.6916869 -185.52501 0 132600 -185.52502 -185.52502 0.027624343 0.042771537 -0.0034094939 0.043510985 -185.52502 0 132700 -185.52502 -185.52502 -0.023597658 -0.045811505 -0.0029796961 -0.022001772 -185.52502 0 132800 -185.52502 -185.52502 -0.021063366 -0.023339634 -0.012803545 -0.027046921 -185.52502 0 132900 -185.52502 -185.52502 0.020942531 0.0046888001 0.020367549 0.037771245 -185.52502 0 132996 -185.52502 -185.52502 -2.3919821e-06 6.7762203e-05 -2.1310834e-05 -5.3627315e-05 -185.52502 0 Loop time of 6.76054 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 = -185.524952811 -185.525016914 -185.525016914 Force two-norm initial, final = 0.104749 5.00824e-07 Force max component initial, final = 0.0746061 2.82541e-07 Final line search alpha, max atom move = 1 2.82541e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9174 | 5.9174 | 5.9174 | 0.0 | 87.53 Neigh | 0.24653 | 0.24653 | 0.24653 | 0.0 | 3.65 Comm | 0.22455 | 0.22455 | 0.22455 | 0.0 | 3.32 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.02 Other | | 0.3709 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132996 -185.54204 -185.54204 -5.9032485 31.860911 -21.911425 -27.659232 -185.54204 0 133000 -185.54208 -185.54208 14.783186 18.921723 7.1353442 18.29249 -185.54208 0 133100 -185.5422 -185.5422 -1.2198027 -2.5321535 -2.0840553 0.95680071 -185.5422 0 133200 -185.54222 -185.54222 -0.61416994 -1.1824959 -1.2269198 0.56690586 -185.54222 0 133300 -185.54222 -185.54222 0.072155215 1.4184325 0.52728553 -1.7292524 -185.54222 0 133400 -185.54223 -185.54223 -0.11079173 -0.12485263 -0.064000537 -0.14352202 -185.54223 0 133500 -185.54223 -185.54223 -0.0065358726 0.0018703984 -0.0058180587 -0.015659958 -185.54223 0 133600 -185.54223 -185.54223 -0.010565126 -0.010792988 0.0099147221 -0.030817113 -185.54223 0 133700 -185.54223 -185.54223 4.8000567e-06 0.00067615222 -0.00074042224 7.8670195e-05 -185.54223 0 133800 -185.54223 -185.54223 -8.6949349e-05 0.00047114637 -0.00036225738 -0.00036973704 -185.54223 0 133900 -185.54223 -185.54223 0.00032486681 1.1769412e-05 0.00068367121 0.00027915982 -185.54223 0 133977 -185.54223 -185.54223 1.2485416e-05 5.7958197e-06 2.7627984e-05 4.0324448e-06 -185.54223 0 Loop time of 13.7723 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.542044501 -185.542226885 -185.542226885 Force two-norm initial, final = 0.199606 1.96815e-07 Force max component initial, final = 0.132855 1.15212e-07 Final line search alpha, max atom move = 1 1.15212e-07 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.128 | 11.128 | 11.128 | 0.0 | 80.80 Neigh | 1.4601 | 1.4601 | 1.4601 | 0.0 | 10.60 Comm | 0.54625 | 0.54625 | 0.54625 | 0.0 | 3.97 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0020056 | 0.0020056 | 0.0020056 | 0.0 | 0.01 Other | | 0.6356 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 284 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133977 -185.56443 -185.56443 -1.7300694 46.951509 -30.155423 -21.986295 -185.56443 0 134000 -185.56462 -185.56462 -0.23262434 2.567683 -5.7269521 2.4613961 -185.56462 0 134100 -185.56464 -185.56464 -0.29511773 -0.76251412 -0.1801382 0.057299122 -185.56464 0 134200 -185.56464 -185.56464 -0.19960267 -0.30496471 -0.19932203 -0.094521278 -185.56464 0 134300 -185.56464 -185.56464 -0.07756991 0.33955523 -0.27647449 -0.29579047 -185.56464 0 134400 -185.56464 -185.56464 0.050981057 0.045528391 0.047396953 0.060017828 -185.56464 0 134500 -185.56464 -185.56464 0.019748288 -0.07372844 -0.0129773 0.1459506 -185.56464 0 134600 -185.56464 -185.56464 -0.026095945 -0.01690544 -0.024653671 -0.036728724 -185.56464 0 134700 -185.56464 -185.56464 0.001537552 0.00055218132 0.0028534405 0.0012070342 -185.56464 0 134800 -185.56464 -185.56464 -3.199159e-06 -3.0081816e-06 -2.8914115e-06 -3.6978839e-06 -185.56464 0 134900 -185.56464 -185.56464 -1.4478126e-09 -3.77063e-09 -4.4703113e-09 3.8975035e-09 -185.56464 0 134925 -185.56464 -185.56464 1.1665312e-10 -9.7730245e-10 1.5224195e-09 -1.9515771e-10 -185.56464 0 Loop time of 12.1687 on 1 procs for 948 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.564428319 -185.564639946 -185.564639946 Force two-norm initial, final = 0.251673 1.16585e-11 Force max component initial, final = 0.19577 6.349e-12 Final line search alpha, max atom move = 1 6.349e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.771 | 10.771 | 10.771 | 0.0 | 88.51 Neigh | 0.19312 | 0.19312 | 0.19312 | 0.0 | 1.59 Comm | 0.26303 | 0.26303 | 0.26303 | 0.0 | 2.16 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0019124 | 0.0019124 | 0.0019124 | 0.0 | 0.02 Other | | 0.9393 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 134925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134925 -185.5893 -185.5893 -2.5913064 54.753064 -36.074823 -26.45216 -185.5893 0 135000 -185.58957 -185.58957 0.085557096 0.31601198 -0.19998313 0.14064243 -185.58957 0 135100 -185.58957 -185.58957 0.42155628 -0.3230732 0.2688184 1.3189236 -185.58957 0 135200 -185.58958 -185.58958 -0.18195487 -0.028684751 -0.33611617 -0.1810637 -185.58958 0 135300 -185.58958 -185.58958 0.0084821435 0.0061015051 0.0055273534 0.013817572 -185.58958 0 135400 -185.58958 -185.58958 -0.00093456457 -0.0014440915 -0.00092569495 -0.00043390732 -185.58958 0 135443 -185.58958 -185.58958 -0.00095769304 -0.00057471101 -0.00057993336 -0.0017184347 -185.58958 0 Loop time of 6.97701 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.589295622 -185.589575508 -185.589575508 Force two-norm initial, final = 0.296479 1.05816e-05 Force max component initial, final = 0.228295 7.16569e-06 Final line search alpha, max atom move = 1 7.16569e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0338 | 6.0338 | 6.0338 | 0.0 | 86.48 Neigh | 0.3265 | 0.3265 | 0.3265 | 0.0 | 4.68 Comm | 0.093792 | 0.093792 | 0.093792 | 0.0 | 1.34 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.021479 | 0.021479 | 0.021479 | 0.0 | 0.31 Other | | 0.5013 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135443 -185.61327 -185.61327 -2.1242235 61.276035 -42.316339 -25.332366 -185.61327 0 135500 -185.61354 -185.61354 -2.2954523 -2.9160163 -3.2464848 -0.72385579 -185.61354 0 135600 -185.61355 -185.61355 0.51189762 -0.45334713 1.0733553 0.91568468 -185.61355 0 135700 -185.61356 -185.61356 -0.26632137 -0.48056673 0.019269896 -0.33766728 -185.61356 0 135800 -185.61356 -185.61356 -0.0032179041 0.0068635457 -0.014190188 -0.0023270704 -185.61356 0 135900 -185.61356 -185.61356 0.0024180355 -0.0079491658 0.013188203 0.0020150695 -185.61356 0 136000 -185.61356 -185.61356 2.0282864e-05 -7.4188159e-05 -1.4493658e-05 0.00014953041 -185.61356 0 136100 -185.61356 -185.61356 1.5108615e-06 5.8566366e-06 -1.290232e-05 1.1578268e-05 -185.61356 0 136200 -185.61356 -185.61356 1.9976568e-07 2.1975355e-07 1.4021349e-07 2.3932999e-07 -185.61356 0 136260 -185.61356 -185.61356 8.8909453e-10 2.6111579e-09 1.1219287e-09 -1.0658029e-09 -185.61356 0 Loop time of 10.5047 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.61327222 -185.613555714 -185.613555714 Force two-norm initial, final = 0.329386 1.53198e-11 Force max component initial, final = 0.255486 1.08828e-11 Final line search alpha, max atom move = 1 1.08828e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2585 | 9.2585 | 9.2585 | 0.0 | 88.14 Neigh | 0.29615 | 0.29615 | 0.29615 | 0.0 | 2.82 Comm | 0.29785 | 0.29785 | 0.29785 | 0.0 | 2.84 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 0.02 Other | | 0.6503 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 136260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136260 -185.63309 -185.63309 -6.7186782 59.761868 -47.356523 -32.56138 -185.63309 0 136300 -185.63334 -185.63334 0.07613075 1.1460047 -1.1389828 0.22137037 -185.63334 0 136400 -185.63335 -185.63335 0.004347084 0.11653649 0.1374437 -0.24093895 -185.63335 0 136500 -185.63335 -185.63335 0.0091875971 0.044820777 0.035139801 -0.052397787 -185.63335 0 136600 -185.63335 -185.63335 -0.0032801845 -0.032951348 -0.040078594 0.063189388 -185.63335 0 136700 -185.63335 -185.63335 -0.025084949 -0.042892348 -0.015323567 -0.017038932 -185.63335 0 136800 -185.63335 -185.63335 -9.22369e-07 -4.7064297e-06 7.8988782e-06 -5.9595556e-06 -185.63335 0 136900 -185.63335 -185.63335 5.281809e-06 7.2391385e-06 4.178353e-06 4.4279356e-06 -185.63335 0 136987 -185.63335 -185.63335 -3.0318835e-09 2.4325289e-09 -1.3283629e-08 1.7554496e-09 -185.63335 0 Loop time of 9.46983 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.63308838 -185.633353808 -185.633353808 Force two-norm initial, final = 0.346696 2.91582e-10 Force max component initial, final = 0.249168 7.19196e-11 Final line search alpha, max atom move = 1 7.19196e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.265 | 8.265 | 8.265 | 0.0 | 87.28 Neigh | 0.44183 | 0.44183 | 0.44183 | 0.0 | 4.67 Comm | 0.22912 | 0.22912 | 0.22912 | 0.0 | 2.42 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 0.02 Other | | 0.5321 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 65 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 : 136987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136987 -185.6449 -185.6449 -3.8803715 58.24628 -50.434013 -19.453382 -185.6449 0 137000 -185.64504 -185.64504 -0.09821994 0.16657073 0.62047349 -1.081704 -185.64504 0 137100 -185.64506 -185.64506 -0.019997823 0.0038365232 -0.014092551 -0.049737443 -185.64506 0 137200 -185.64506 -185.64506 0.12249324 -0.019449053 0.14266424 0.24426454 -185.64506 0 137300 -185.64506 -185.64506 -0.020065782 -0.076821393 0.00098179908 0.015642249 -185.64506 0 137400 -185.64506 -185.64506 0.022065313 0.018688099 0.03297409 0.014533749 -185.64506 0 137500 -185.64506 -185.64506 2.5376798e-06 1.8502145e-06 -1.2980745e-06 7.0608994e-06 -185.64506 0 137600 -185.64506 -185.64506 -6.6350286e-08 -2.5761076e-09 -1.8400711e-07 -1.2467636e-08 -185.64506 0 137700 -185.64506 -185.64506 -1.3587663e-09 1.9765813e-09 -2.3321996e-09 -3.7206807e-09 -185.64506 0 137800 -185.64506 -185.64506 1.4233681e-10 4.1813291e-10 3.9904011e-10 -3.9016258e-10 -185.64506 0 137832 -185.64506 -185.64506 -3.3140428e-10 2.7943867e-10 -5.5989652e-10 -7.1375499e-10 -185.64506 0 Loop time of 10.787 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.644904955 -185.645056898 -185.645056898 Force two-norm initial, final = 0.331699 4.154e-12 Force max component initial, final = 0.242835 2.97587e-12 Final line search alpha, max atom move = 1 2.97587e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6271 | 9.6271 | 9.6271 | 0.0 | 89.25 Neigh | 0.11885 | 0.11885 | 0.11885 | 0.0 | 1.10 Comm | 0.26159 | 0.26159 | 0.26159 | 0.0 | 2.43 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.04261 | 0.04261 | 0.04261 | 0.0 | 0.40 Other | | 0.7365 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137832 -185.64516 -185.64516 0.063618865 52.29494 -51.609109 -0.49497475 -185.64516 0 137900 -185.64524 -185.64524 -0.00054863092 -0.0043375986 0.10196754 -0.099275837 -185.64524 0 138000 -185.64524 -185.64524 -0.0021096529 -0.004628735 -0.024982419 0.023282195 -185.64524 0 138100 -185.64524 -185.64524 -0.0092559539 -0.034428685 0.038012994 -0.03135217 -185.64524 0 138200 -185.64524 -185.64524 -0.10041513 -0.13469234 -0.040268329 -0.12628473 -185.64524 0 138300 -185.64524 -185.64524 0.00022645561 -0.00031194534 0.00060150588 0.00038980628 -185.64524 0 138308 -185.64524 -185.64524 3.9292673e-05 8.2735032e-06 -1.1952037e-05 0.00012155655 -185.64524 0 Loop time of 5.98262 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.645161169 -185.645240876 -185.645240876 Force two-norm initial, final = 0.306355 8.32824e-07 Force max component initial, final = 0.218016 5.06767e-07 Final line search alpha, max atom move = 1 5.06767e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3875 | 5.3875 | 5.3875 | 0.0 | 90.05 Neigh | 0.002861 | 0.002861 | 0.002861 | 0.0 | 0.05 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 2.38 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.02 Other | | 0.4487 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 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 : 138308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138308 -185.63106 -185.63106 4.9074971 42.122394 -50.755649 23.355746 -185.63106 0 138400 -185.63122 -185.63122 0.73204999 0.86597213 0.81979087 0.51038698 -185.63122 0 138500 -185.63122 -185.63122 -0.34781514 -0.39713809 -0.21904767 -0.42725966 -185.63122 0 138600 -185.63122 -185.63122 -0.23629753 -0.13609033 -0.40414847 -0.1686538 -185.63122 0 138700 -185.63122 -185.63122 0.0017463742 0.015176106 0.011935203 -0.021872187 -185.63122 0 138755 -185.63122 -185.63122 0.001586056 0.0029688169 0.00068182989 0.0011075212 -185.63122 0 Loop time of 5.79311 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.631060804 -185.631221993 -185.631221993 Force two-norm initial, final = 0.292382 2.37943e-05 Force max component initial, final = 0.211599 1.23742e-05 Final line search alpha, max atom move = 1 1.23742e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1501 | 5.1501 | 5.1501 | 0.0 | 88.90 Neigh | 0.085978 | 0.085978 | 0.085978 | 0.0 | 1.48 Comm | 0.086024 | 0.086024 | 0.086024 | 0.0 | 1.48 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.021332 | 0.021332 | 0.021332 | 0.0 | 0.37 Other | | 0.4495 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 138755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138755 -185.60129 -185.60129 4.0738086 26.067697 -50.016016 36.169744 -185.60129 0 138800 -185.60167 -185.60167 -4.4478106 -3.0190132 -3.7672566 -6.557162 -185.60167 0 138900 -185.60169 -185.60169 0.10206565 -0.26740858 0.14524703 0.42835851 -185.60169 0 139000 -185.60169 -185.60169 -0.072694825 -0.11282575 -0.062478483 -0.04278024 -185.60169 0 139100 -185.60169 -185.60169 0.018424591 -0.0028513378 0.019344351 0.038780761 -185.60169 0 139194 -185.60169 -185.60169 0.0025726827 0.0039916589 0.0040501762 -0.00032378696 -185.60169 0 Loop time of 5.95435 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.601294516 -185.601687939 -185.601687939 Force two-norm initial, final = 0.282183 2.44476e-05 Force max component initial, final = 0.208524 1.68911e-05 Final line search alpha, max atom move = 1 1.68911e-05 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8837 | 4.8837 | 4.8837 | 0.0 | 82.02 Neigh | 0.46765 | 0.46765 | 0.46765 | 0.0 | 7.85 Comm | 0.22363 | 0.22363 | 0.22363 | 0.0 | 3.76 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.01 Other | | 0.3783 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139194 -185.55584 -185.55584 15.49456 12.914607 -43.774168 77.34324 -185.55584 0 139200 -185.55652 -185.55652 6.8981065 10.212398 2.8759546 7.6059665 -185.55652 0 139300 -185.55688 -185.55688 3.0719749 1.300393 4.4796619 3.4358699 -185.55688 0 139400 -185.55689 -185.55689 -0.08529308 -0.055437081 0.042504137 -0.24294629 -185.55689 0 139500 -185.55689 -185.55689 0.033798483 0.066313136 -0.009474504 0.044556817 -185.55689 0 139600 -185.55689 -185.55689 -0.013631787 -0.013125627 -0.013757438 -0.014012297 -185.55689 0 139700 -185.55689 -185.55689 -0.00075381181 -0.00011198491 -0.0013071201 -0.00084233044 -185.55689 0 139797 -185.55689 -185.55689 -7.0274646e-06 -1.0384816e-05 -3.825819e-06 -6.8717589e-06 -185.55689 0 Loop time of 8.08438 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.555842085 -185.556894476 -185.556894476 Force two-norm initial, final = 0.379762 5.61522e-08 Force max component initial, final = 0.322466 4.33009e-08 Final line search alpha, max atom move = 1 4.33009e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8622 | 6.8622 | 6.8622 | 0.0 | 84.88 Neigh | 0.3788 | 0.3788 | 0.3788 | 0.0 | 4.69 Comm | 0.19246 | 0.19246 | 0.19246 | 0.0 | 2.38 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.02 Other | | 0.6494 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 139797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139797 -185.49687 -185.49687 14.234321 -5.6335054 -40.300429 88.636898 -185.49687 0 139800 -185.49714 -185.49714 -0.053292105 -81.194001 48.327543 32.706582 -185.49714 0 139900 -185.49846 -185.49846 -2.1401555 0.55282635 -6.9738786 0.00058560265 -185.49846 0 140000 -185.49851 -185.49851 0.039673818 0.32614636 -0.25804141 0.050916508 -185.49851 0 140100 -185.49852 -185.49852 -0.066860317 -0.076205253 -0.052807705 -0.071567993 -185.49852 0 140200 -185.49852 -185.49852 -0.0017096814 -0.0077381366 -0.0011949437 0.0038040359 -185.49852 0 140300 -185.49852 -185.49852 -6.0359243e-05 0.00032148611 -0.00045566714 -4.6896701e-05 -185.49852 0 140400 -185.49852 -185.49852 0.0012202297 0.0017476462 0.0010378179 0.00087522497 -185.49852 0 140500 -185.49852 -185.49852 -5.6273102e-07 1.0440103e-06 5.3276213e-07 -3.2649654e-06 -185.49852 0 140520 -185.49852 -185.49852 3.5246754e-07 -2.019134e-07 9.0507493e-07 3.542411e-07 -185.49852 0 Loop time of 10.0108 on 1 procs for 723 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.496872091 -185.498516186 -185.498516186 Force two-norm initial, final = 0.41492 2.08866e-08 Force max component initial, final = 0.369602 4.47302e-09 Final line search alpha, max atom move = 0.5 2.23651e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1695 | 8.1695 | 8.1695 | 0.0 | 81.61 Neigh | 0.78564 | 0.78564 | 0.78564 | 0.0 | 7.85 Comm | 0.24998 | 0.24998 | 0.24998 | 0.0 | 2.50 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.01 Other | | 0.8038 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 201 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 : 140520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140520 -185.42769 -185.42769 22.010016 -13.229851 -30.789889 110.04979 -185.42769 0 140600 -185.42989 -185.42989 -11.320802 -3.8597419 -9.7700061 -20.332657 -185.42989 0 140700 -185.42995 -185.42995 1.0524223 1.8171108 2.1604048 -0.82024857 -185.42995 0 140800 -185.42996 -185.42996 0.72122987 1.4500332 1.5695817 -0.85592529 -185.42996 0 140900 -185.42997 -185.42997 -0.11095582 -0.5306072 0.25240024 -0.054660487 -185.42997 0 141000 -185.42997 -185.42997 -0.085790151 0.2240388 -0.16752702 -0.31388223 -185.42997 0 141100 -185.42997 -185.42997 0.0046352383 -0.00014606391 0.0055673656 0.0084844132 -185.42997 0 141154 -185.42997 -185.42997 -0.0024565031 -0.0027592475 -0.00052664976 -0.0040836121 -185.42997 0 Loop time of 9.83587 on 1 procs for 634 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.427686025 -185.429969937 -185.429969937 Force two-norm initial, final = 0.489848 2.12892e-05 Force max component initial, final = 0.458973 1.70274e-05 Final line search alpha, max atom move = 1 1.70274e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.075 | 7.075 | 7.075 | 0.0 | 71.93 Neigh | 1.8195 | 1.8195 | 1.8195 | 0.0 | 18.50 Comm | 0.35942 | 0.35942 | 0.35942 | 0.0 | 3.65 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.01 Other | | 0.5804 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 376 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141154 -185.35196 -185.35196 32.725043 -29.250524 -24.178999 151.60465 -185.35196 0 141200 -185.35497 -185.35497 3.3017337 -13.591234 7.5725187 15.923916 -185.35497 0 141300 -185.35512 -185.35512 -1.3291565 -0.98356144 -0.35832202 -2.645586 -185.35512 0 141400 -185.35514 -185.35514 -1.3110277 0.019198386 -0.5514766 -3.4008049 -185.35514 0 141500 -185.35515 -185.35515 -0.43733977 -0.065304855 -0.066088454 -1.180626 -185.35515 0 141600 -185.35515 -185.35515 -0.0080410691 0.010648884 0.021387874 -0.056159965 -185.35515 0 141700 -185.35515 -185.35515 -0.0022786008 -0.013929139 -0.0137557 0.020849037 -185.35515 0 141800 -185.35515 -185.35515 0.0048856892 0.009654349 0.019258212 -0.014255493 -185.35515 0 141900 -185.35515 -185.35515 -0.029016716 -0.08443487 -0.045903371 0.043288094 -185.35515 0 142000 -185.35515 -185.35515 -5.0233649e-05 0.00010551168 -0.00022933553 -2.6877099e-05 -185.35515 0 142100 -185.35515 -185.35515 -9.5683678e-06 -1.9254551e-05 -3.0188182e-06 -6.4317339e-06 -185.35515 0 142200 -185.35515 -185.35515 -1.295561e-07 -1.8983539e-07 -6.1701436e-08 -1.3713147e-07 -185.35515 0 142288 -185.35515 -185.35515 -3.138151e-07 -8.0791732e-07 4.1127711e-08 -1.7465568e-07 -185.35515 0 Loop time of 16.7011 on 1 procs for 1134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.351962154 -185.355154449 -185.355154449 Force two-norm initial, final = 0.661326 3.45624e-09 Force max component initial, final = 0.632409 3.37192e-09 Final line search alpha, max atom move = 1 3.37192e-09 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.937 | 12.937 | 12.937 | 0.0 | 77.46 Neigh | 1.8768 | 1.8768 | 1.8768 | 0.0 | 11.24 Comm | 0.56798 | 0.56798 | 0.56798 | 0.0 | 3.40 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.002317 | 0.002317 | 0.002317 | 0.0 | 0.01 Other | | 1.316 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 497 Dangerous builds = 431 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142288 -185.27462 -185.27462 37.869852 -25.178116 -15.566228 154.3539 -185.27462 0 142300 -185.27718 -185.27718 -4.398778 -1.5441434 -3.068874 -8.5833166 -185.27718 0 142400 -185.27806 -185.27806 -0.20006637 0.12481841 0.22419249 -0.94920999 -185.27806 0 142500 -185.27811 -185.27811 -0.056517423 0.059684775 -0.11988443 -0.10935261 -185.27811 0 142600 -185.27811 -185.27811 -0.063646436 -0.037500334 -0.28858466 0.13514569 -185.27811 0 142700 -185.27811 -185.27811 0.015344544 0.020946992 -0.21499558 0.24008222 -185.27811 0 142800 -185.27811 -185.27811 0.027907147 0.030545964 0.010951049 0.042224427 -185.27811 0 142879 -185.27811 -185.27811 -0.0035561318 -0.00055695034 0.001979715 -0.01209116 -185.27811 0 Loop time of 8.1382 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.274615436 -185.27810792 -185.27810792 Force two-norm initial, final = 0.665954 5.40862e-05 Force max component initial, final = 0.644072 5.04435e-05 Final line search alpha, max atom move = 1 5.04435e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5943 | 6.5943 | 6.5943 | 0.0 | 81.03 Neigh | 0.84706 | 0.84706 | 0.84706 | 0.0 | 10.41 Comm | 0.21921 | 0.21921 | 0.21921 | 0.0 | 2.69 Output | 0.020647 | 0.020647 | 0.020647 | 0.0 | 0.25 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.01 Other | | 0.4557 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 141 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 : 142879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142879 -185.1996 -185.1996 33.187639 -39.181333 -22.189174 160.93342 -185.1996 0 142900 -185.20244 -185.20244 -27.452518 -37.310426 -39.671183 -5.3759459 -185.20244 0 143000 -185.20287 -185.20287 -3.1141555 -0.38072791 -0.68064236 -8.2810962 -185.20287 0 143100 -185.20292 -185.20292 -5.9278112 -4.441587 -4.1116658 -9.2301808 -185.20292 0 143200 -185.20296 -185.20296 -1.133604 -0.71316368 -0.75561285 -1.9320356 -185.20296 0 143300 -185.20296 -185.20296 0.17843183 -0.052987537 0.36122206 0.22706096 -185.20296 0 143400 -185.20296 -185.20296 -0.11268994 -0.16212803 -0.17106938 -0.0048724206 -185.20296 0 143500 -185.20296 -185.20296 -0.022923607 0.064175076 -0.13158444 -0.0013614585 -185.20296 0 143600 -185.20296 -185.20296 -0.0020619544 0.0096057868 -0.021927053 0.0061354031 -185.20296 0 143700 -185.20296 -185.20296 -0.01052481 0.0027128213 -0.030862516 -0.0034247339 -185.20296 0 143800 -185.20296 -185.20296 -0.00064843584 -0.00088070641 -0.00034496478 -0.00071963633 -185.20296 0 143900 -185.20296 -185.20296 -8.7437199e-05 -0.0026334856 0.0029475371 -0.00057636319 -185.20296 0 144000 -185.20296 -185.20296 0.00039626656 0.0007147119 8.1503929e-05 0.00039258385 -185.20296 0 144035 -185.20296 -185.20296 -9.627165e-06 8.4666063e-06 -2.8182124e-05 -9.1659772e-06 -185.20296 0 Loop time of 16.716 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.199604698 -185.20296055 -185.20296055 Force two-norm initial, final = 0.706805 3.01562e-07 Force max component initial, final = 0.671788 1.17685e-07 Final line search alpha, max atom move = 1 1.17685e-07 Iterations, force evaluations = 1156 2311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.193 | 13.193 | 13.193 | 0.0 | 78.92 Neigh | 2.0955 | 2.0955 | 2.0955 | 0.0 | 12.54 Comm | 0.37972 | 0.37972 | 0.37972 | 0.0 | 2.27 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.022759 | 0.022759 | 0.022759 | 0.0 | 0.14 Other | | 1.025 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 466 Dangerous builds = 389 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144035 -185.12952 -185.12952 25.484104 -46.947975 -13.014601 136.41489 -185.12952 0 144100 -185.13226 -185.13226 -0.64540939 -0.88825493 0.86472864 -1.9127019 -185.13226 0 144200 -185.13233 -185.13233 4.2292974 5.2046176 5.4262446 2.0570301 -185.13233 0 144300 -185.13236 -185.13236 0.045624321 -0.04585 -0.0063913197 0.18911428 -185.13236 0 144400 -185.13236 -185.13236 -0.3122783 -0.17361712 -0.29926142 -0.46395635 -185.13236 0 144500 -185.13237 -185.13237 0.08016872 0.10887683 0.16793079 -0.036301465 -185.13237 0 144600 -185.13237 -185.13237 -0.16634204 -0.25439191 0.0035517334 -0.24818594 -185.13237 0 144700 -185.13237 -185.13237 0.040410148 0.078646195 0.031006192 0.011578058 -185.13237 0 144800 -185.13237 -185.13237 0.0001422198 -1.9808155e-05 0.00022012836 0.00022633918 -185.13237 0 144900 -185.13237 -185.13237 -8.8872275e-05 -3.6218861e-05 -7.9188254e-05 -0.00015120971 -185.13237 0 145000 -185.13237 -185.13237 -5.8047723e-06 -1.087577e-05 -8.7164847e-08 -6.4513821e-06 -185.13237 0 145100 -185.13237 -185.13237 7.2690533e-08 3.6156872e-07 4.5519891e-08 -1.8901701e-07 -185.13237 0 145200 -185.13237 -185.13237 -1.3227689e-09 3.2806278e-09 -5.7439106e-09 -1.505024e-09 -185.13237 0 145288 -185.13237 -185.13237 4.3560323e-10 6.4823496e-10 8.6475628e-10 -2.0618154e-10 -185.13237 0 Loop time of 16.5593 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 = -185.129519808 -185.132365565 -185.132365565 Force two-norm initial, final = 0.614139 7.50509e-12 Force max component initial, final = 0.569645 3.61217e-12 Final line search alpha, max atom move = 1 3.61217e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.432 | 14.432 | 14.432 | 0.0 | 87.15 Neigh | 0.6306 | 0.6306 | 0.6306 | 0.0 | 3.81 Comm | 0.45102 | 0.45102 | 0.45102 | 0.0 | 2.72 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.022944 | 0.022944 | 0.022944 | 0.0 | 0.14 Other | | 1.022 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 178 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145288 -185.06622 -185.06622 19.058332 -52.920966 -9.8674806 119.96344 -185.06622 0 145300 -185.06788 -185.06788 0.75974546 -0.14051795 6.5031056 -4.0833513 -185.06788 0 145400 -185.06829 -185.06829 1.2029741 0.25912251 -0.26459851 3.6143984 -185.06829 0 145500 -185.06832 -185.06832 -2.0435883 -1.7180237 -1.6670276 -2.7457138 -185.06832 0 145600 -185.06833 -185.06833 -0.18729078 0.1705432 -0.61335794 -0.11905759 -185.06833 0 145700 -185.06833 -185.06833 -0.0019795335 0.023309706 -0.032527697 0.0032793908 -185.06833 0 145800 -185.06833 -185.06833 2.8259832e-05 -6.9826688e-05 0.00012940401 2.5202174e-05 -185.06833 0 145900 -185.06833 -185.06833 3.9681814e-05 3.3371446e-05 3.9302794e-05 4.6371203e-05 -185.06833 0 145994 -185.06833 -185.06833 -6.5479979e-10 1.3974447e-09 1.890193e-08 -2.2263774e-08 -185.06833 0 Loop time of 10.3022 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.066221367 -185.068334357 -185.068334357 Force two-norm initial, final = 0.557497 7.12324e-10 Force max component initial, final = 0.501123 1.43203e-10 Final line search alpha, max atom move = 0.5 7.16017e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3358 | 8.3358 | 8.3358 | 0.0 | 80.91 Neigh | 1.1948 | 1.1948 | 1.1948 | 0.0 | 11.60 Comm | 0.28059 | 0.28059 | 0.28059 | 0.0 | 2.72 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.01 Other | | 0.4893 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 296 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145994 -185.01066 -185.01066 12.251369 -56.345915 -7.4200289 100.52005 -185.01066 0 146000 -185.01171 -185.01171 5.0132984 5.1471229 5.2326378 4.6601346 -185.01171 0 146100 -185.01216 -185.01216 -0.73331943 1.882771 -0.17264795 -3.9100813 -185.01216 0 146200 -185.01218 -185.01218 0.65261457 -1.8691092 -0.40895364 4.2359065 -185.01218 0 146300 -185.01218 -185.01218 -0.031342953 -0.10720655 -0.068716941 0.081894635 -185.01218 0 146400 -185.01219 -185.01219 0.0071507442 0.071092198 -0.02046388 -0.029176085 -185.01219 0 146500 -185.01219 -185.01219 -0.00023048606 5.3263873e-05 -0.0011453155 0.00040059344 -185.01219 0 146600 -185.01219 -185.01219 0.00016107828 0.00016699692 0.00041090862 -9.4670707e-05 -185.01219 0 146700 -185.01219 -185.01219 0.00010754454 9.36681e-05 9.4684095e-05 0.00013428142 -185.01219 0 146708 -185.01219 -185.01219 -1.7377585e-08 8.1295403e-07 8.6736061e-07 -1.7324474e-06 -185.01219 0 Loop time of 9.73935 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.010655103 -185.012185133 -185.012185133 Force two-norm initial, final = 0.48944 5.38989e-08 Force max component initial, final = 0.419992 1.00046e-08 Final line search alpha, max atom move = 0.5 5.00229e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.156 | 8.156 | 8.156 | 0.0 | 83.74 Neigh | 0.74324 | 0.74324 | 0.74324 | 0.0 | 7.63 Comm | 0.27955 | 0.27955 | 0.27955 | 0.0 | 2.87 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.21 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.01 Other | | 0.5384 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 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 : 146708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146708 -184.96447 -184.96447 10.892215 -45.762243 -7.6681739 86.107061 -184.96447 0 146800 -184.96551 -184.96551 1.7102291 0.80724642 1.8215263 2.5019146 -184.96551 0 146900 -184.96553 -184.96553 3.1570956 2.0952724 2.0085647 5.3674498 -184.96553 0 147000 -184.96554 -184.96554 1.2804923 0.76268315 0.87955862 2.1992351 -184.96554 0 147100 -184.96554 -184.96554 0.039662211 0.042696295 0.043355369 0.032934971 -184.96554 0 147200 -184.96554 -184.96554 -0.026107062 -0.045455062 -0.0092317298 -0.023634394 -184.96554 0 147300 -184.96554 -184.96554 -0.0027528217 0.0077407562 0.0023486237 -0.018347845 -184.96554 0 147400 -184.96554 -184.96554 0.011552535 0.004640526 0.012362556 0.017654522 -184.96554 0 147500 -184.96554 -184.96554 1.0745626e-05 7.3969791e-05 -1.9475681e-06 -3.9785344e-05 -184.96554 0 147600 -184.96554 -184.96554 1.4137042e-06 2.0930241e-06 -1.7607985e-07 2.3241685e-06 -184.96554 0 147700 -184.96554 -184.96554 3.1037836e-08 7.7437031e-08 -4.8857823e-08 6.45343e-08 -184.96554 0 147800 -184.96554 -184.96554 1.5400498e-08 -1.8193953e-08 5.1619493e-08 1.2775956e-08 -184.96554 0 147835 -184.96554 -184.96554 -2.8497491e-09 -1.7635022e-09 -9.3483787e-09 2.5626335e-09 -184.96554 0 Loop time of 15.6372 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 = -184.964474698 -184.965544354 -184.965544354 Force two-norm initial, final = 0.414413 4.21837e-11 Force max component initial, final = 0.359827 3.90684e-11 Final line search alpha, max atom move = 1 3.90684e-11 Iterations, force evaluations = 1127 2253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.69 | 12.69 | 12.69 | 0.0 | 81.15 Neigh | 1.5681 | 1.5681 | 1.5681 | 0.0 | 10.03 Comm | 0.53516 | 0.53516 | 0.53516 | 0.0 | 3.42 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0023837 | 0.0023837 | 0.0023837 | 0.0 | 0.02 Other | | 0.8415 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 304 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147835 -184.92863 -184.92863 11.269139 -30.82808 -5.5111844 70.146681 -184.92863 0 147900 -184.92926 -184.92926 4.937776 5.1102747 4.0985742 5.6044789 -184.92926 0 148000 -184.9293 -184.9293 -0.41587771 -0.47963339 -0.41732292 -0.35067682 -184.9293 0 148100 -184.9293 -184.9293 -0.47494922 -0.16220312 -0.74451648 -0.51812807 -184.9293 0 148200 -184.9293 -184.9293 0.028789444 0.038100406 0.03736735 0.010900576 -184.9293 0 148300 -184.9293 -184.9293 -0.034741561 -0.049326678 -0.037217079 -0.017680926 -184.9293 0 148400 -184.9293 -184.9293 -0.028189321 0.033190632 -0.014567371 -0.10319123 -184.9293 0 148500 -184.9293 -184.9293 0.0015919209 -0.022209483 0.030503007 -0.0035177616 -184.9293 0 148600 -184.9293 -184.9293 -0.0089178843 -0.0090084906 -0.011022214 -0.0067229481 -184.9293 0 148700 -184.9293 -184.9293 -0.0063890645 -0.0032095391 -0.0046063451 -0.011351309 -184.9293 0 148800 -184.9293 -184.9293 -0.0086772537 -0.01367112 -0.012839765 0.00047912334 -184.9293 0 148900 -184.9293 -184.9293 0.0011854513 -0.00024649493 0.00070311551 0.0030997333 -184.9293 0 149000 -184.9293 -184.9293 -0.00026754443 0.00038868374 -0.00075223302 -0.00043908402 -184.9293 0 149100 -184.9293 -184.9293 -0.00015391838 -0.00021355353 -0.00023914881 -9.0528014e-06 -184.9293 0 149200 -184.9293 -184.9293 3.5536286e-07 -1.2212545e-06 -2.5177328e-06 4.8050759e-06 -184.9293 0 149300 -184.9293 -184.9293 -5.0008077e-09 -5.3389558e-09 -5.8872322e-09 -3.7762352e-09 -184.9293 0 149375 -184.9293 -184.9293 1.0627246e-08 2.5087588e-08 3.7529121e-09 3.0412383e-09 -184.9293 0 Loop time of 20.0616 on 1 procs for 1540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.928628805 -184.929297928 -184.929297928 Force two-norm initial, final = 0.325442 1.07293e-10 Force max component initial, final = 0.293171 1.04878e-10 Final line search alpha, max atom move = 1 1.04878e-10 Iterations, force evaluations = 1540 3079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.5 | 17.5 | 17.5 | 0.0 | 87.23 Neigh | 0.94414 | 0.94414 | 0.94414 | 0.0 | 4.71 Comm | 0.44377 | 0.44377 | 0.44377 | 0.0 | 2.21 Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 Modify | 0.0032423 | 0.0032423 | 0.0032423 | 0.0 | 0.02 Other | | 1.17 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 156 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 : 149375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149375 -184.90391 -184.90391 9.2792839 -17.229733 2.0198769 43.047707 -184.90391 0 149400 -184.90418 -184.90418 -7.7378593 -13.277814 -6.6195946 -3.316169 -184.90418 0 149500 -184.90422 -184.90422 -0.22074475 -0.15194346 0.012293289 -0.52258409 -184.90422 0 149600 -184.90422 -184.90422 0.0058074935 0.089582069 0.0071720452 -0.079331634 -184.90422 0 149700 -184.90422 -184.90422 -0.058570261 -0.22961925 0.13790459 -0.083996126 -184.90422 0 149800 -184.90422 -184.90422 -0.013381489 -0.0087229956 -0.0010199158 -0.030401554 -184.90422 0 149900 -184.90422 -184.90422 -0.002232821 0.0028827336 0.0058011492 -0.015382346 -184.90422 0 150000 -184.90422 -184.90422 0.0012609278 0.0012217989 8.9276679e-05 0.0024717078 -184.90422 0 150072 -184.90422 -184.90422 -9.0905716e-05 -0.00016753076 -8.3955135e-05 -2.1231254e-05 -184.90422 0 Loop time of 9.23478 on 1 procs for 697 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 = -184.90391393 -184.90422438 -184.90422438 Force two-norm initial, final = 0.197396 8.62001e-07 Force max component initial, final = 0.179938 7.00412e-07 Final line search alpha, max atom move = 1 7.00412e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.909 | 7.909 | 7.909 | 0.0 | 85.64 Neigh | 0.36649 | 0.36649 | 0.36649 | 0.0 | 3.97 Comm | 0.29887 | 0.29887 | 0.29887 | 0.0 | 3.24 Output | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.22 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.02 Other | | 0.6383 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150072 -184.89122 -184.89122 4.760536 -11.652481 2.0544203 23.879669 -184.89122 0 150100 -184.89131 -184.89131 -2.3839723 -0.96909598 -3.2757985 -2.9070224 -184.89131 0 150200 -184.89132 -184.89132 0.10756415 0.10473823 0.1471767 0.070777534 -184.89132 0 150300 -184.89132 -184.89132 -0.033669616 -0.12311207 0.077372094 -0.055268876 -184.89132 0 150400 -184.89132 -184.89132 -0.10375046 -0.13679052 0.068646697 -0.24310755 -184.89132 0 150500 -184.89132 -184.89132 -0.0013301512 0.0038501272 0.0059550685 -0.013795649 -184.89132 0 150600 -184.89132 -184.89132 -0.00014868971 -0.00055386585 -0.0020525466 0.0021603433 -184.89132 0 150700 -184.89132 -184.89132 -2.646708e-05 -2.1466504e-05 -3.0106809e-05 -2.7827927e-05 -184.89132 0 150800 -184.89132 -184.89132 4.8828217e-07 1.0630608e-05 5.128015e-06 -1.4293777e-05 -184.89132 0 150900 -184.89132 -184.89132 1.2214019e-07 1.908383e-07 2.0540741e-07 -2.9825146e-08 -184.89132 0 151000 -184.89132 -184.89132 3.1484711e-09 -3.411125e-10 8.0246648e-09 1.7618609e-09 -184.89132 0 151081 -184.89132 -184.89132 -1.1454887e-09 -2.1493407e-10 -1.9674649e-09 -1.254067e-09 -184.89132 0 Loop time of 12.7509 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.891220373 -184.891321818 -184.891321818 Force two-norm initial, final = 0.113195 1.43589e-11 Force max component initial, final = 0.0998282 8.22509e-12 Final line search alpha, max atom move = 1 8.22509e-12 Iterations, force evaluations = 1009 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.226 | 11.226 | 11.226 | 0.0 | 88.04 Neigh | 0.10372 | 0.10372 | 0.10372 | 0.0 | 0.81 Comm | 0.28261 | 0.28261 | 0.28261 | 0.0 | 2.22 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.022492 | 0.022492 | 0.022492 | 0.0 | 0.18 Other | | 1.115 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 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 : 151081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151081 -184.89057 -184.89057 -9.8083512 -9.1308817 -6.6592996 -13.634872 -184.89057 0 151100 -184.89058 -184.89058 0.51181542 1.1557404 1.7809058 -1.4011999 -184.89058 0 151200 -184.89058 -184.89058 -0.28111457 -0.17609776 -0.17357213 -0.49367381 -184.89058 0 151300 -184.89058 -184.89058 -0.0036062757 0.0068258503 0.0040955689 -0.021740246 -184.89058 0 151400 -184.89058 -184.89058 0.0063465937 0.0060631591 0.0071771909 0.0057994312 -184.89058 0 151500 -184.89058 -184.89058 -0.0019642115 -0.0023908017 -0.0027678026 -0.00073403034 -184.89058 0 151544 -184.89058 -184.89058 -0.00044083307 -0.00031070704 -0.00041576003 -0.00059603213 -184.89058 0 Loop time of 6.03635 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.890568095 -184.890583085 -184.890583085 Force two-norm initial, final = 0.0742651 3.57746e-06 Force max component initial, final = 0.0570033 2.49171e-06 Final line search alpha, max atom move = 1 2.49171e-06 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2193 | 5.2193 | 5.2193 | 0.0 | 86.46 Neigh | 0.10428 | 0.10428 | 0.10428 | 0.0 | 1.73 Comm | 0.22638 | 0.22638 | 0.22638 | 0.0 | 3.75 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.02 Other | | 0.4853 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 40 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 : 151544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151544 -184.90241 -184.90241 3.7317645 24.433852 -1.8583158 -11.380243 -184.90241 0 151600 -184.90246 -184.90246 2.6052088 2.9393667 2.3807145 2.4955453 -184.90246 0 151700 -184.90247 -184.90247 0.17466655 0.1148775 0.34925234 0.059869822 -184.90247 0 151800 -184.90247 -184.90247 0.44970301 0.25022686 0.64333417 0.45554799 -184.90247 0 151900 -184.90247 -184.90247 -0.0037788908 0.003885202 0.0032930833 -0.018514958 -184.90247 0 152000 -184.90247 -184.90247 0.0011549731 0.0021200363 0.00073589082 0.0006089922 -184.90247 0 152100 -184.90247 -184.90247 6.8206758e-06 -1.883165e-05 -9.1373872e-06 4.8431064e-05 -184.90247 0 152200 -184.90247 -184.90247 -3.9159711e-06 -3.0122827e-06 -2.8585191e-06 -5.8771115e-06 -184.90247 0 152252 -184.90247 -184.90247 -3.6830636e-09 -3.600055e-09 -4.7382963e-09 -2.7108396e-09 -184.90247 0 Loop time of 9.0255 on 1 procs for 708 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.902409374 -184.902468441 -184.902468441 Force two-norm initial, final = 0.113961 8.15247e-10 Force max component initial, final = 0.102142 1.69895e-10 Final line search alpha, max atom move = 0.5 8.49476e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9824 | 7.9824 | 7.9824 | 0.0 | 88.44 Neigh | 0.2507 | 0.2507 | 0.2507 | 0.0 | 2.78 Comm | 0.31144 | 0.31144 | 0.31144 | 0.0 | 3.45 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.02 Other | | 0.4793 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152252 -184.92618 -184.92618 -12.780351 20.162504 -13.006295 -45.497262 -184.92618 0 152300 -184.92647 -184.92647 3.9615834 1.7534643 5.5726894 4.5585966 -184.92647 0 152400 -184.92649 -184.92649 1.3419371 0.80568159 1.163052 2.0570778 -184.92649 0 152500 -184.92649 -184.92649 0.057723042 0.1807436 -0.30698031 0.29940583 -184.92649 0 152600 -184.92649 -184.92649 -0.10997552 -0.045447915 -0.22956336 -0.054915286 -184.92649 0 152700 -184.92649 -184.92649 -0.0029523108 0.0030593966 -0.10008626 0.088169936 -184.92649 0 152800 -184.92649 -184.92649 -0.0043151025 -0.0040712874 -0.011644135 0.002770115 -184.92649 0 152900 -184.92649 -184.92649 -0.012258557 -0.012670759 -0.031681009 0.0075760984 -184.92649 0 153000 -184.92649 -184.92649 0.05371931 0.074034773 0.097054951 -0.0099317945 -184.92649 0 153036 -184.92649 -184.92649 0.0013765247 0.0020561369 0.0020301835 4.3253731e-05 -184.92649 0 Loop time of 10.1712 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 = -184.926182543 -184.926489965 -184.926489965 Force two-norm initial, final = 0.217942 1.75848e-05 Force max component initial, final = 0.190198 8.59343e-06 Final line search alpha, max atom move = 1 8.59343e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0027 | 9.0027 | 9.0027 | 0.0 | 88.51 Neigh | 0.31005 | 0.31005 | 0.31005 | 0.0 | 3.05 Comm | 0.27251 | 0.27251 | 0.27251 | 0.0 | 2.68 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.02 Other | | 0.5841 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153036 -184.96088 -184.96088 -6.335167 30.402863 6.7617769 -56.170141 -184.96088 0 153100 -184.9614 -184.9614 -1.2619835 0.10778547 1.1165902 -5.010326 -184.9614 0 153200 -184.96143 -184.96143 -0.042872077 -0.16848163 -0.38356052 0.42342591 -184.96143 0 153300 -184.96144 -184.96144 0.16529477 0.29540729 0.039900404 0.16057662 -184.96144 0 153400 -184.96144 -184.96144 0.055938264 0.11893447 0.000693157 0.048187162 -184.96144 0 153500 -184.96144 -184.96144 0.0036766057 0.051813647 -0.039648349 -0.0011354807 -184.96144 0 153600 -184.96144 -184.96144 -0.011191576 -0.020310513 -0.0022963037 -0.010967912 -184.96144 0 153700 -184.96144 -184.96144 -0.00071870187 0.0016203711 -0.0042143626 0.00043788597 -184.96144 0 153800 -184.96144 -184.96144 7.6400532e-05 0.00056650984 -0.00041787954 8.057129e-05 -184.96144 0 153843 -184.96144 -184.96144 1.0301239e-05 1.6323559e-05 7.1647242e-07 1.3863686e-05 -184.96144 0 Loop time of 10.9826 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.960881308 -184.961438398 -184.961438398 Force two-norm initial, final = 0.272829 2.10332e-07 Force max component initial, final = 0.234783 6.82153e-08 Final line search alpha, max atom move = 0.5 3.41077e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.38 | 9.38 | 9.38 | 0.0 | 85.41 Neigh | 0.52795 | 0.52795 | 0.52795 | 0.0 | 4.81 Comm | 0.44451 | 0.44451 | 0.44451 | 0.0 | 4.05 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.022105 | 0.022105 | 0.022105 | 0.0 | 0.20 Other | | 0.6077 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 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 : 153843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153843 -185.00566 -185.00566 -9.6890474 39.592561 11.965452 -80.625156 -185.00566 0 153900 -185.00658 -185.00658 1.6995363 2.6787649 2.0702571 0.34958697 -185.00658 0 154000 -185.00662 -185.00662 -1.6394086 -2.4226837 -2.7582162 0.26267422 -185.00662 0 154100 -185.00663 -185.00663 -1.5137634 -2.0567535 -1.956898 -0.52763863 -185.00663 0 154200 -185.00664 -185.00664 -0.066060683 -0.18250591 -0.1582165 0.14254036 -185.00664 0 154300 -185.00664 -185.00664 0.01809227 0.0069793429 0.013909291 0.033388175 -185.00664 0 154400 -185.00664 -185.00664 0.0017775342 0.0014699763 0.0023533654 0.0015092608 -185.00664 0 154500 -185.00664 -185.00664 0.0013346841 0.0047924093 0.0032097881 -0.0039981451 -185.00664 0 154600 -185.00664 -185.00664 -5.6721694e-05 -5.3359141e-05 -6.2772407e-05 -5.4033534e-05 -185.00664 0 154700 -185.00664 -185.00664 1.0782125e-07 1.2428901e-06 1.3231552e-06 -2.2425815e-06 -185.00664 0 154703 -185.00664 -185.00664 1.2032834e-06 4.3299842e-06 3.1792617e-06 -3.8993957e-06 -185.00664 0 Loop time of 12.2955 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.005655194 -185.006637607 -185.006637607 Force two-norm initial, final = 0.384043 3.47177e-08 Force max component initial, final = 0.336971 1.80916e-08 Final line search alpha, max atom move = 1 1.80916e-08 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8006 | 9.8006 | 9.8006 | 0.0 | 79.71 Neigh | 1.1731 | 1.1731 | 1.1731 | 0.0 | 9.54 Comm | 0.4031 | 0.4031 | 0.4031 | 0.0 | 3.28 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0017428 | 0.0017428 | 0.0017428 | 0.0 | 0.01 Other | | 0.9166 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 313 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154703 -185.05953 -185.05953 -18.63418 38.99436 7.4000664 -102.29697 -185.05953 0 154800 -185.061 -185.061 -2.4851103 -5.63343 -0.43207416 -1.3898266 -185.061 0 154900 -185.06105 -185.06105 1.6020059 0.98561364 2.1617101 1.658694 -185.06105 0 155000 -185.06107 -185.06107 -0.77897536 -2.4039634 -1.4383259 1.5053633 -185.06107 0 155100 -185.06107 -185.06107 -0.00035657836 -0.0036999399 -0.019402395 0.0220326 -185.06107 0 155200 -185.06107 -185.06107 0.00078426052 0.00035432643 0.00068868783 0.0013097673 -185.06107 0 155300 -185.06107 -185.06107 -7.4789186e-06 1.5723462e-06 -2.0771438e-05 -3.2376644e-06 -185.06107 0 155400 -185.06107 -185.06107 -3.8862526e-06 -6.5380232e-06 -1.0679967e-06 -4.0527379e-06 -185.06107 0 155406 -185.06107 -185.06107 5.6583687e-07 5.1014252e-07 -1.0021719e-07 1.2875853e-06 -185.06107 0 Loop time of 10.1432 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.059528112 -185.061070917 -185.061070917 Force two-norm initial, final = 0.465156 6.43799e-09 Force max component initial, final = 0.427491 5.38142e-09 Final line search alpha, max atom move = 1 5.38142e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0615 | 8.0615 | 8.0615 | 0.0 | 79.48 Neigh | 1.1042 | 1.1042 | 1.1042 | 0.0 | 10.89 Comm | 0.3151 | 0.3151 | 0.3151 | 0.0 | 3.11 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.01 Other | | 0.6607 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 268 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 : 155406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155406 -185.12137 -185.12137 -25.056593 43.642531 6.8266028 -125.63891 -185.12137 0 155500 -185.12354 -185.12354 1.7357273 1.357584 1.088598 2.7609999 -185.12354 0 155600 -185.1236 -185.1236 2.0835786 2.5725171 2.89584 0.78237861 -185.1236 0 155700 -185.12362 -185.12362 1.401106 2.0230287 1.7951685 0.38512077 -185.12362 0 155800 -185.12362 -185.12362 -0.21262016 0.016796857 -0.26353788 -0.39111946 -185.12362 0 155900 -185.12362 -185.12362 0.036220958 0.21210313 -0.076610752 -0.026829505 -185.12362 0 156000 -185.12362 -185.12362 0.1344485 0.27781772 0.017349482 0.1081783 -185.12362 0 156100 -185.12362 -185.12362 -0.015649834 0.010910474 -0.053292822 -0.0045671532 -185.12362 0 156200 -185.12362 -185.12362 0.0038205336 0.0042404639 0.02318128 -0.015960143 -185.12362 0 156300 -185.12362 -185.12362 0.0063098711 0.0059843807 0.010535981 0.0024092516 -185.12362 0 156400 -185.12362 -185.12362 0.00032805885 0.00046415376 -0.0022292879 0.0027493107 -185.12362 0 156404 -185.12362 -185.12362 0.00045437998 0.0011975502 0.00087588502 -0.00071029529 -185.12362 0 Loop time of 14.9174 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 = -185.121369122 -185.123623639 -185.123623639 Force two-norm initial, final = 0.563777 1.20984e-05 Force max component initial, final = 0.524922 5.00078e-06 Final line search alpha, max atom move = 1 5.00078e-06 Iterations, force evaluations = 998 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.49 | 11.49 | 11.49 | 0.0 | 77.03 Neigh | 2.0849 | 2.0849 | 2.0849 | 0.0 | 13.98 Comm | 0.34095 | 0.34095 | 0.34095 | 0.0 | 2.29 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.01837 | 0.01837 | 0.01837 | 0.0 | 0.12 Other | | 0.9824 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 492 Dangerous builds = 420 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156404 -185.19028 -185.19028 -35.244237 36.9475 2.7225926 -145.4028 -185.19028 0 156500 -185.19324 -185.19324 -3.3724522 -3.3685255 -1.9285232 -4.8203078 -185.19324 0 156600 -185.19329 -185.19329 0.64972515 2.3280512 0.44459297 -0.82346874 -185.19329 0 156700 -185.19329 -185.19329 0.12099685 0.12892529 0.25205488 -0.017989629 -185.19329 0 156800 -185.19329 -185.19329 -0.0039520272 0.012589764 -0.0069060406 -0.017539805 -185.19329 0 156900 -185.19329 -185.19329 -0.012062509 -0.011317082 -0.016180192 -0.0086902533 -185.19329 0 157000 -185.19329 -185.19329 0.0041327651 0.0077452849 0.0016587058 0.0029943045 -185.19329 0 157100 -185.19329 -185.19329 -7.528637e-06 -1.3872772e-05 -7.8109009e-06 -9.0223766e-07 -185.19329 0 157110 -185.19329 -185.19329 8.9829905e-09 -4.0015619e-07 1.0743563e-06 -6.4725118e-07 -185.19329 0 Loop time of 9.56863 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.190281325 -185.193292273 -185.193292273 Force two-norm initial, final = 0.634849 6.55105e-08 Force max component initial, final = 0.607317 1.65312e-08 Final line search alpha, max atom move = 0.5 8.26561e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2731 | 8.2731 | 8.2731 | 0.0 | 86.46 Neigh | 0.58475 | 0.58475 | 0.58475 | 0.0 | 6.11 Comm | 0.18485 | 0.18485 | 0.18485 | 0.0 | 1.93 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.01 Other | | 0.5243 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 152 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157110 -185.26512 -185.26512 -22.841474 44.906826 24.950145 -138.38139 -185.26512 0 157200 -185.26799 -185.26799 0.20720726 -10.863706 0.17708155 11.308246 -185.26799 0 157300 -185.26813 -185.26813 4.2536254 6.2712129 7.569588 -1.0799247 -185.26813 0 157400 -185.26818 -185.26818 1.8044007 2.4103216 2.694764 0.30811638 -185.26818 0 157500 -185.2682 -185.2682 0.94869884 1.1775922 1.7821477 -0.11364339 -185.2682 0 157600 -185.26821 -185.26821 -0.018816969 0.036277752 0.098047564 -0.19077622 -185.26821 0 157700 -185.26821 -185.26821 0.02632109 0.019157691 -0.0085140089 0.068319587 -185.26821 0 157800 -185.26821 -185.26821 0.00086818076 3.3986717e-05 0.0082263883 -0.0056558328 -185.26821 0 157900 -185.26821 -185.26821 -0.0012046926 -0.00083851881 -0.0024618384 -0.00031372059 -185.26821 0 158000 -185.26821 -185.26821 -6.9158375e-08 5.2381402e-08 -9.6502278e-07 7.0516625e-07 -185.26821 0 158100 -185.26821 -185.26821 4.5500213e-08 2.2780963e-07 -7.7926233e-08 -1.3382753e-08 -185.26821 0 158145 -185.26821 -185.26821 -1.5619845e-08 -4.2588542e-08 2.6682423e-07 -2.7109523e-07 -185.26821 0 Loop time of 15.7873 on 1 procs for 1035 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.265121361 -185.268206927 -185.268206927 Force two-norm initial, final = 0.624884 1.61756e-09 Force max component initial, final = 0.577748 1.13211e-09 Final line search alpha, max atom move = 1 1.13211e-09 Iterations, force evaluations = 1035 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.507 | 11.507 | 11.507 | 0.0 | 72.89 Neigh | 2.7082 | 2.7082 | 2.7082 | 0.0 | 17.15 Comm | 0.50429 | 0.50429 | 0.50429 | 0.0 | 3.19 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.022505 | 0.022505 | 0.022505 | 0.0 | 0.14 Other | | 1.045 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22485 ave 22485 max 22485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22485 Ave neighs/atom = 193.836 Neighbor list builds = 586 Dangerous builds = 526 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158145 -185.34232 -185.34232 -25.645173 36.173281 20.009705 -133.11851 -185.34232 0 158200 -185.34512 -185.34512 0.14778218 -0.47205019 -1.7178991 2.6332958 -185.34512 0 158300 -185.34525 -185.34525 0.74769135 0.48878589 0.62765923 1.1266289 -185.34525 0 158400 -185.34528 -185.34528 -0.9182383 -0.60785714 -0.86976893 -1.2770888 -185.34528 0 158500 -185.34528 -185.34528 0.039189702 0.046465408 0.029057068 0.042046631 -185.34528 0 158600 -185.34528 -185.34528 0.032206296 0.031602483 -0.019883699 0.084900105 -185.34528 0 158700 -185.34528 -185.34528 -0.0015395977 0.0033813506 0.028618463 -0.036618607 -185.34528 0 158800 -185.34528 -185.34528 0.0045084935 0.0075673987 0.010552724 -0.0045946423 -185.34528 0 158900 -185.34528 -185.34528 -0.009234315 -0.013301937 -0.0028946569 -0.011506351 -185.34528 0 158929 -185.34528 -185.34528 0.002092643 0.0012374672 -0.00051631122 0.0055567729 -185.34528 0 Loop time of 11.2026 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.342321365 -185.345276314 -185.345276314 Force two-norm initial, final = 0.591349 2.39027e-05 Force max component initial, final = 0.555584 2.31968e-05 Final line search alpha, max atom move = 1 2.31968e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8463 | 8.8463 | 8.8463 | 0.0 | 78.97 Neigh | 1.3904 | 1.3904 | 1.3904 | 0.0 | 12.41 Comm | 0.34453 | 0.34453 | 0.34453 | 0.0 | 3.08 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0016356 | 0.0016356 | 0.0016356 | 0.0 | 0.01 Other | | 0.6193 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 286 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158929 -185.41777 -185.41777 -20.929347 35.822165 27.836528 -126.44673 -185.41777 0 159000 -185.42038 -185.42038 0.088237985 -4.0603096 -5.2804179 9.6054415 -185.42038 0 159100 -185.42051 -185.42051 0.10504783 0.26221074 0.85068518 -0.79775244 -185.42051 0 159200 -185.42052 -185.42052 0.16488432 -0.3616368 -0.1898357 1.0461255 -185.42052 0 159300 -185.42052 -185.42052 0.006516463 0.016609827 0.017451188 -0.014511626 -185.42052 0 159400 -185.42052 -185.42052 0.017782634 0.048778512 0.020185935 -0.015616544 -185.42052 0 159500 -185.42052 -185.42052 0.015045395 0.011181492 0.016258411 0.017696282 -185.42052 0 159600 -185.42052 -185.42052 0.006698387 0.00057324952 -0.021951562 0.041473474 -185.42052 0 159700 -185.42052 -185.42052 -0.00010282033 -0.00033213996 1.637387e-05 7.3051023e-06 -185.42052 0 159800 -185.42052 -185.42052 -1.2555143e-06 2.0821315e-06 -5.4604023e-07 -5.3026343e-06 -185.42052 0 159900 -185.42052 -185.42052 -2.5452999e-08 -5.6284045e-08 -1.932351e-07 1.7316015e-07 -185.42052 0 159908 -185.42052 -185.42052 -2.1611771e-08 -1.1446309e-06 5.6844492e-07 5.1135064e-07 -185.42052 0 Loop time of 13.391 on 1 procs for 979 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.417771215 -185.42052298 -185.42052298 Force two-norm initial, final = 0.569677 5.85299e-09 Force max component initial, final = 0.527579 4.77351e-09 Final line search alpha, max atom move = 1 4.77351e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 78.50 Neigh | 1.3287 | 1.3287 | 1.3287 | 0.0 | 9.92 Comm | 0.31448 | 0.31448 | 0.31448 | 0.0 | 2.35 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0020218 | 0.0020218 | 0.0020218 | 0.0 | 0.02 Other | | 1.234 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 242 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159908 -185.48756 -185.48756 -27.057665 12.290733 26.341498 -119.80522 -185.48756 0 160000 -185.48987 -185.48987 -2.5011796 -3.2830366 -3.4857357 -0.73476657 -185.48987 0 160100 -185.48995 -185.48995 -2.9877629 -5.7936504 -6.550691 3.3810526 -185.48995 0 160200 -185.48999 -185.48999 -0.98544332 -1.9896082 -1.7609081 0.7941863 -185.48999 0 160300 -185.49 -185.49 0.0060965505 0.036868682 0.059231463 -0.077810493 -185.49 0 160400 -185.49 -185.49 0.2309708 0.12935206 0.26786182 0.29569851 -185.49 0 160500 -185.49 -185.49 -0.027616495 -0.054696905 -0.019471121 -0.0086814598 -185.49 0 160600 -185.49 -185.49 -6.5257454e-05 6.5367965e-06 -0.00012805928 -7.4249884e-05 -185.49 0 160700 -185.49 -185.49 3.8145374e-07 3.0207688e-07 3.8317863e-06 -2.9895019e-06 -185.49 0 160762 -185.49 -185.49 2.9586961e-07 2.0361973e-07 4.3406949e-06 -3.6567057e-06 -185.49 0 Loop time of 12.9869 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 = -185.487555542 -185.489996713 -185.489996713 Force two-norm initial, final = 0.522947 2.37137e-08 Force max component initial, final = 0.499742 1.81e-08 Final line search alpha, max atom move = 1 1.81e-08 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.477 | 9.477 | 9.477 | 0.0 | 72.97 Neigh | 2.2596 | 2.2596 | 2.2596 | 0.0 | 17.40 Comm | 0.46697 | 0.46697 | 0.46697 | 0.0 | 3.60 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.022065 | 0.022065 | 0.022065 | 0.0 | 0.17 Other | | 0.761 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 473 Dangerous builds = 386 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160762 -185.54786 -185.54786 -15.707576 7.2040167 42.136175 -96.46292 -185.54786 0 160800 -185.54939 -185.54939 -3.7066189 -2.441846 -1.9234476 -6.7545629 -185.54939 0 160900 -185.54949 -185.54949 -2.4865733 -0.092833074 0.083253879 -7.4501406 -185.54949 0 161000 -185.54955 -185.54955 -1.5743986 -0.36689488 -0.40364709 -3.952654 -185.54955 0 161100 -185.54956 -185.54956 -0.61459809 -0.10690556 -0.0090805293 -1.7278082 -185.54956 0 161200 -185.54957 -185.54957 -0.061369634 -0.076263754 -0.074797122 -0.033048025 -185.54957 0 161300 -185.54957 -185.54957 -0.011468447 -0.01578764 -0.004932665 -0.013685037 -185.54957 0 161400 -185.54957 -185.54957 -0.0055754862 -0.0066445206 -0.0026211284 -0.0074608095 -185.54957 0 161500 -185.54957 -185.54957 -0.00050065797 0.00085719365 -0.0033263685 0.00096720096 -185.54957 0 161600 -185.54957 -185.54957 -0.00042459171 -0.00033652274 -0.00043452435 -0.00050272805 -185.54957 0 161642 -185.54957 -185.54957 -9.3935506e-06 -1.0139663e-05 -1.072773e-05 -7.3132589e-06 -185.54957 0 Loop time of 13.7274 on 1 procs for 880 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 = -185.547862022 -185.549568551 -185.549568551 Force two-norm initial, final = 0.447193 7.27363e-08 Force max component initial, final = 0.402271 4.47218e-08 Final line search alpha, max atom move = 1 4.47218e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9954 | 9.9954 | 9.9954 | 0.0 | 72.81 Neigh | 2.5636 | 2.5636 | 2.5636 | 0.0 | 18.68 Comm | 0.37217 | 0.37217 | 0.37217 | 0.0 | 2.71 Output | 0.020726 | 0.020726 | 0.020726 | 0.0 | 0.15 Modify | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.16 Other | | 0.7534 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 560 Dangerous builds = 493 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161642 -185.59476 -185.59476 -11.297504 -8.2004943 47.710834 -73.402851 -185.59476 0 161700 -185.59575 -185.59575 0.5059534 0.50758159 1.0303907 -0.020112043 -185.59575 0 161800 -185.59579 -185.59579 -0.18606477 -0.868034 -0.55356335 0.86340304 -185.59579 0 161900 -185.59579 -185.59579 -0.16259606 -0.29477033 -0.063084127 -0.12993372 -185.59579 0 162000 -185.59579 -185.59579 -0.010848826 0.045441056 -0.15148763 0.073500097 -185.59579 0 162100 -185.59579 -185.59579 -0.019506327 -0.031369896 -0.0071525577 -0.019996527 -185.59579 0 162200 -185.59579 -185.59579 0.00014287433 -0.0002028535 0.00038586961 0.00024560688 -185.59579 0 162211 -185.59579 -185.59579 -0.00027639728 0.0010592295 0.0001211829 -0.0020096043 -185.59579 0 Loop time of 7.77423 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.594758076 -185.595789094 -185.595789094 Force two-norm initial, final = 0.371817 9.56215e-06 Force max component initial, final = 0.30606 8.38103e-06 Final line search alpha, max atom move = 1 8.38103e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4449 | 6.4449 | 6.4449 | 0.0 | 82.90 Neigh | 0.61102 | 0.61102 | 0.61102 | 0.0 | 7.86 Comm | 0.25403 | 0.25403 | 0.25403 | 0.0 | 3.27 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.02 Other | | 0.4628 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 140 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162211 -185.62621 -185.62621 -10.318515 -25.408161 46.052841 -51.600225 -185.62621 0 162300 -185.62672 -185.62672 -0.025805412 -0.37077946 -0.23332364 0.52668686 -185.62672 0 162400 -185.62673 -185.62673 -0.093449103 -0.13779981 -0.045886668 -0.09666083 -185.62673 0 162500 -185.62673 -185.62673 0.079960785 -0.18652281 0.14412793 0.28227723 -185.62673 0 162600 -185.62673 -185.62673 0.036649382 0.0080899523 0.077374021 0.024484172 -185.62673 0 162700 -185.62673 -185.62673 0.002518424 0.013049978 -0.0020817992 -0.0034129067 -185.62673 0 162764 -185.62673 -185.62673 0.00044989852 0.00021789976 0.0012047511 -7.2955316e-05 -185.62673 0 Loop time of 7.47866 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.626207966 -185.626728226 -185.626728226 Force two-norm initial, final = 0.31009 7.61395e-06 Force max component initial, final = 0.215129 5.02095e-06 Final line search alpha, max atom move = 1 5.02095e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1276 | 6.1276 | 6.1276 | 0.0 | 81.93 Neigh | 0.45439 | 0.45439 | 0.45439 | 0.0 | 6.08 Comm | 0.23553 | 0.23553 | 0.23553 | 0.0 | 3.15 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.02 Other | | 0.6598 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 120 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 : 162764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162764 -185.64164 -185.64164 -5.0244673 -39.603932 49.710409 -25.179879 -185.64164 0 162800 -185.64181 -185.64181 4.538298 3.2253995 4.6223146 5.76718 -185.64181 0 162900 -185.64182 -185.64182 0.036498516 -0.024290697 0.13757875 -0.003792507 -185.64182 0 163000 -185.64182 -185.64182 0.12667943 0.14722936 0.21479262 0.018016306 -185.64182 0 163100 -185.64182 -185.64182 0.018411697 0.051786716 0.020717053 -0.017268677 -185.64182 0 163200 -185.64182 -185.64182 -0.016194579 -0.014977821 -0.019696663 -0.013909253 -185.64182 0 163300 -185.64182 -185.64182 -3.5397293e-05 -2.9903004e-05 -3.7510137e-05 -3.8778739e-05 -185.64182 0 163400 -185.64182 -185.64182 -1.0213834e-05 -2.037351e-05 -8.2468732e-06 -2.02112e-06 -185.64182 0 163448 -185.64182 -185.64182 -8.5737815e-09 -1.1201914e-08 -4.2440822e-09 -1.0275349e-08 -185.64182 0 Loop time of 8.72601 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.641643876 -185.6418208 -185.6418208 Force two-norm initial, final = 0.285798 4.36379e-10 Force max component initial, final = 0.207232 9.01755e-11 Final line search alpha, max atom move = 1 9.01755e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7986 | 7.7986 | 7.7986 | 0.0 | 89.37 Neigh | 0.17136 | 0.17136 | 0.17136 | 0.0 | 1.96 Comm | 0.21661 | 0.21661 | 0.21661 | 0.0 | 2.48 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.02 Other | | 0.5378 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163448 -185.6426 -185.6426 -4.3673478 -59.291098 51.463788 -5.2747337 -185.6426 0 163500 -185.64269 -185.64269 0.0040711165 0.013534813 -0.025784675 0.024463211 -185.64269 0 163600 -185.64269 -185.64269 0.0012278876 0.00021476321 0.0031133635 0.00035553609 -185.64269 0 163700 -185.64269 -185.64269 5.5917458e-05 0.00045409641 -0.00057749815 0.00029115412 -185.64269 0 163800 -185.64269 -185.64269 0.00031430546 0.00034285553 0.00023920607 0.00036085477 -185.64269 0 163818 -185.64269 -185.64269 -2.7205074e-08 6.0877979e-08 -5.4226118e-08 -8.8267084e-08 -185.64269 0 Loop time of 4.6751 on 1 procs for 370 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.642604629 -185.642692844 -185.642692844 Force two-norm initial, final = 0.328054 8.37014e-08 Force max component initial, final = 0.247161 2.00239e-08 Final line search alpha, max atom move = 0.5 1.00119e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2474 | 4.2474 | 4.2474 | 0.0 | 90.85 Neigh | 0.026263 | 0.026263 | 0.026263 | 0.0 | 0.56 Comm | 0.10102 | 0.10102 | 0.10102 | 0.0 | 2.16 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.02 Other | | 0.2995 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 163818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163818 -185.62824 -185.62824 4.8187575 -0.72233734 -9.2468574 24.425467 -185.62824 0 163900 -185.62835 -185.62835 0.16532741 0.18082964 0.17958452 0.13556808 -185.62835 0 164000 -185.62835 -185.62835 0.088073162 0.067713678 0.35207655 -0.15557074 -185.62835 0 164100 -185.62835 -185.62835 0.066169676 0.038935993 0.079446188 0.080126847 -185.62835 0 164200 -185.62835 -185.62835 -0.0032332084 -0.00036354864 -0.0033570137 -0.005979063 -185.62835 0 164300 -185.62835 -185.62835 -0.0016886051 -0.00063502165 -0.0015200852 -0.0029107085 -185.62835 0 164400 -185.62835 -185.62835 -0.0030560396 -0.0012275421 -0.0040770684 -0.0038635082 -185.62835 0 164500 -185.62835 -185.62835 -0.00039579382 -0.00029542321 -0.00027492932 -0.00061702892 -185.62835 0 164573 -185.62835 -185.62835 -2.6807074e-05 0.00036791246 -0.00015507103 -0.00029326266 -185.62835 0 Loop time of 9.65467 on 1 procs for 755 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.62824067 -185.628349047 -185.628349047 Force two-norm initial, final = 0.110749 2.16927e-06 Force max component initial, final = 0.101816 1.53369e-06 Final line search alpha, max atom move = 1 1.53369e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5865 | 8.5865 | 8.5865 | 0.0 | 88.94 Neigh | 0.19588 | 0.19588 | 0.19588 | 0.0 | 2.03 Comm | 0.18398 | 0.18398 | 0.18398 | 0.0 | 1.91 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.02 Other | | 0.6865 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164573 -185.61465 -185.61465 0.43442675 -66.37763 48.303533 19.377377 -185.61465 0 164600 -185.61482 -185.61482 -0.050550076 -1.5121077 1.0398876 0.32056989 -185.61482 0 164700 -185.61482 -185.61482 -0.18194985 -0.50770978 -0.23731431 0.19917453 -185.61482 0 164800 -185.61482 -185.61482 -0.07416 -0.15596274 -0.26874143 0.20222417 -185.61482 0 164900 -185.61482 -185.61482 0.27138567 0.33790617 0.42173045 0.054520411 -185.61482 0 165000 -185.61482 -185.61482 -0.010585996 0.027512986 -0.044188393 -0.015082582 -185.61482 0 165100 -185.61482 -185.61482 -0.016139955 0.0043175231 -0.049225639 -0.0035117474 -185.61482 0 165200 -185.61482 -185.61482 -0.0049532212 -0.00049703826 -0.017187126 0.0028245012 -185.61482 0 165300 -185.61482 -185.61482 -0.0013016186 -0.0013861896 -0.0013668267 -0.0011518395 -185.61482 0 165342 -185.61482 -185.61482 0.002802822 0.0038451771 0.0034724946 0.0010907943 -185.61482 0 Loop time of 9.70363 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.614646173 -185.614823384 -185.614823384 Force two-norm initial, final = 0.352134 2.21946e-05 Force max component initial, final = 0.276703 1.60357e-05 Final line search alpha, max atom move = 1 1.60357e-05 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7322 | 8.7322 | 8.7322 | 0.0 | 89.99 Neigh | 0.079077 | 0.079077 | 0.079077 | 0.0 | 0.81 Comm | 0.23177 | 0.23177 | 0.23177 | 0.0 | 2.39 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.022053 | 0.022053 | 0.022053 | 0.0 | 0.23 Other | | 0.6382 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165342 -185.59317 -185.59317 7.2595816 -60.940091 45.93072 36.788116 -185.59317 0 165400 -185.59347 -185.59347 -0.27314626 -1.1518027 0.67433961 -0.34197574 -185.59347 0 165500 -185.59348 -185.59348 -0.045226147 0.060304723 -0.077449783 -0.11853338 -185.59348 0 165600 -185.59348 -185.59348 0.0050138075 0.00745547 0.0023525903 0.0052333621 -185.59348 0 165700 -185.59348 -185.59348 2.1191539e-05 -0.00019675345 -0.0016780064 0.0019383344 -185.59348 0 165788 -185.59348 -185.59348 1.5433149e-06 2.8789524e-06 2.7667107e-06 -1.0157185e-06 -185.59348 0 Loop time of 6.06165 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.59316926 -185.593479108 -185.593479108 Force two-norm initial, final = 0.354428 1.98438e-08 Force max component initial, final = 0.254037 1.20066e-08 Final line search alpha, max atom move = 1 1.20066e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0343 | 5.0343 | 5.0343 | 0.0 | 83.05 Neigh | 0.42529 | 0.42529 | 0.42529 | 0.0 | 7.02 Comm | 0.21254 | 0.21254 | 0.21254 | 0.0 | 3.51 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.02 Other | | 0.3885 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 165788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165788 -185.56743 -185.56743 12.98456 -56.305495 47.1676 48.091576 -185.56743 0 165800 -185.56777 -185.56777 0.68655692 1.8696267 7.409226 -7.219182 -185.56777 0 165900 -185.56786 -185.56786 0.19507487 0.45713385 -0.39590871 0.52399945 -185.56786 0 166000 -185.56786 -185.56786 0.25385309 0.22860509 0.16972659 0.36322758 -185.56786 0 166100 -185.56786 -185.56786 0.14467273 0.25849618 0.10668637 0.068835642 -185.56786 0 166200 -185.56786 -185.56786 0.01227284 0.015695669 -0.016986867 0.038109718 -185.56786 0 166300 -185.56786 -185.56786 0.02506774 0.08868923 -0.06950185 0.056015839 -185.56786 0 166400 -185.56786 -185.56786 0.0062061149 0.0045142743 -0.0073928522 0.021496922 -185.56786 0 166500 -185.56786 -185.56786 -0.00048399511 0.030907 0.031237497 -0.063596483 -185.56786 0 166547 -185.56786 -185.56786 -0.0022980004 -0.0022526333 -0.0026553691 -0.0019859988 -185.56786 0 Loop time of 9.88194 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.567430877 -185.56786126 -185.56786126 Force two-norm initial, final = 0.367813 1.68385e-05 Force max component initial, final = 0.234732 1.10682e-05 Final line search alpha, max atom move = 1 1.10682e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5544 | 8.5544 | 8.5544 | 0.0 | 86.57 Neigh | 0.35834 | 0.35834 | 0.35834 | 0.0 | 3.63 Comm | 0.31674 | 0.31674 | 0.31674 | 0.0 | 3.21 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.02 Other | | 0.6506 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166547 -185.5411 -185.5411 13.393356 -50.106328 41.091959 49.194437 -185.5411 0 166600 -185.5415 -185.5415 -0.30560639 -1.0678611 -1.0667777 1.2178197 -185.5415 0 166700 -185.54152 -185.54152 0.65516184 -1.2997936 0.8267369 2.4385422 -185.54152 0 166800 -185.54152 -185.54152 -0.015317003 -0.05972277 0.099673139 -0.085901377 -185.54152 0 166900 -185.54152 -185.54152 -0.11348736 -0.11658449 -0.75715316 0.53327559 -185.54152 0 167000 -185.54152 -185.54152 -0.0040423472 -0.026974019 0.012910967 0.0019360104 -185.54152 0 167100 -185.54152 -185.54152 -0.00042850886 -0.00074814908 -0.0011102322 0.00057285465 -185.54152 0 167101 -185.54152 -185.54152 0.00036683848 0.00025592759 0.00017759969 0.00066698816 -185.54152 0 Loop time of 7.44595 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 = -185.5410984 -185.541521007 -185.541521007 Force two-norm initial, final = 0.341217 3.09271e-06 Force max component initial, final = 0.208911 2.7807e-06 Final line search alpha, max atom move = 1 2.7807e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1269 | 6.1269 | 6.1269 | 0.0 | 82.29 Neigh | 0.50675 | 0.50675 | 0.50675 | 0.0 | 6.81 Comm | 0.284 | 0.284 | 0.284 | 0.0 | 3.81 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.021538 | 0.021538 | 0.021538 | 0.0 | 0.29 Other | | 0.5066 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167101 -185.51721 -185.51721 4.554998 -51.194913 27.927383 36.932524 -185.51721 0 167200 -185.51749 -185.51749 -0.11955002 0.015303177 -0.28752711 -0.086426133 -185.51749 0 167300 -185.5175 -185.5175 -0.21416223 -0.33176097 0.02554327 -0.336269 -185.5175 0 167400 -185.5175 -185.5175 0.014739444 0.029554488 0.0048947727 0.0097690725 -185.5175 0 167453 -185.5175 -185.5175 -0.0032778622 0.00041042972 -0.0075987919 -0.0026452244 -185.5175 0 Loop time of 4.74214 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.517213704 -185.517496899 -185.517496899 Force two-norm initial, final = 0.289565 3.7054e-05 Force max component initial, final = 0.213474 3.16816e-05 Final line search alpha, max atom move = 1 3.16816e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0218 | 4.0218 | 4.0218 | 0.0 | 84.81 Neigh | 0.23315 | 0.23315 | 0.23315 | 0.0 | 4.92 Comm | 0.15681 | 0.15681 | 0.15681 | 0.0 | 3.31 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.00 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.01 Other | | 0.3296 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 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 : 167453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167453 -185.49903 -185.49903 10.453376 -27.286011 21.925698 36.720441 -185.49903 0 167500 -185.4992 -185.4992 2.618438 6.7246197 -1.2285214 2.3592157 -185.4992 0 167600 -185.49923 -185.49923 -2.6976976 -2.5564113 -2.7044338 -2.8322476 -185.49923 0 167700 -185.49923 -185.49923 0.036622841 0.08388001 0.019305322 0.0066831911 -185.49923 0 167800 -185.49923 -185.49923 0.018132796 0.012775116 0.010476056 0.031147216 -185.49923 0 167900 -185.49923 -185.49923 0.0013144787 0.0085933944 -0.0023101082 -0.0023398502 -185.49923 0 168000 -185.49923 -185.49923 0.00035252108 0.00030408114 0.00043454945 0.00031893264 -185.49923 0 168061 -185.49923 -185.49923 -0.00073041021 -0.00028355899 -0.0010620368 -0.00084563488 -185.49923 0 Loop time of 8.31717 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.49902579 -185.499232502 -185.499232502 Force two-norm initial, final = 0.213176 5.80636e-06 Force max component initial, final = 0.153125 4.42865e-06 Final line search alpha, max atom move = 1 4.42865e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0359 | 7.0359 | 7.0359 | 0.0 | 84.60 Neigh | 0.49649 | 0.49649 | 0.49649 | 0.0 | 5.97 Comm | 0.17867 | 0.17867 | 0.17867 | 0.0 | 2.15 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.01 Other | | 0.6047 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 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 : 168061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168061 -185.48808 -185.48808 11.817201 -3.8208344 13.07881 26.193627 -185.48808 0 168100 -185.48817 -185.48817 0.43330239 -0.37746163 1.4681591 0.20920974 -185.48817 0 168200 -185.48817 -185.48817 -0.16189574 -0.70057132 0.15196786 0.062916245 -185.48817 0 168300 -185.48817 -185.48817 0.19474758 0.32148258 0.16074631 0.10201383 -185.48817 0 168400 -185.48817 -185.48817 -0.17747501 0.12359666 -0.3344651 -0.32155661 -185.48817 0 168500 -185.48818 -185.48818 0.012720817 -0.00062326828 0.027788184 0.010997536 -185.48818 0 168600 -185.48818 -185.48818 0.00015877287 -0.00013618864 0.00022919722 0.00038331003 -185.48818 0 168700 -185.48818 -185.48818 9.6728063e-05 8.3271012e-05 2.9697325e-05 0.00017721585 -185.48818 0 168800 -185.48818 -185.48818 -1.5909903e-05 -1.355392e-05 -1.9550346e-05 -1.4625445e-05 -185.48818 0 168828 -185.48818 -185.48818 -4.1606104e-08 -3.5923591e-08 -4.5923669e-08 -4.2971052e-08 -185.48818 0 Loop time of 10.3402 on 1 procs for 767 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.488080036 -185.488175273 -185.488175273 Force two-norm initial, final = 0.12444 1.1516e-09 Force max component initial, final = 0.109238 2.21186e-10 Final line search alpha, max atom move = 0.5 1.10593e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.444 | 9.444 | 9.444 | 0.0 | 91.33 Neigh | 0.10388 | 0.10388 | 0.10388 | 0.0 | 1.00 Comm | 0.24562 | 0.24562 | 0.24562 | 0.0 | 2.38 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.02 Other | | 0.5449 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168828 -185.48483 -185.48483 0.92910121 -7.6390656 2.343684 8.0826853 -185.48483 0 168900 -185.48485 -185.48485 -0.13841056 -0.36110265 0.32610174 -0.38023077 -185.48485 0 169000 -185.48485 -185.48485 -0.47273255 -0.46829197 -0.45615761 -0.49374807 -185.48485 0 169100 -185.48485 -185.48485 0.027211039 0.051697597 0.055319625 -0.025384106 -185.48485 0 169200 -185.48485 -185.48485 -0.010102726 -0.013011789 -0.0058194565 -0.011476931 -185.48485 0 169294 -185.48485 -185.48485 -6.5111013e-06 -2.8236932e-06 -1.8047125e-05 1.3375142e-06 -185.48485 0 Loop time of 6.20357 on 1 procs for 466 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 = -185.484829217 -185.484852116 -185.484852116 Force two-norm initial, final = 0.0480109 3.3156e-07 Force max component initial, final = 0.0337114 7.52709e-08 Final line search alpha, max atom move = 1 7.52709e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7314 | 5.7314 | 5.7314 | 0.0 | 92.39 Neigh | 0.028625 | 0.028625 | 0.028625 | 0.0 | 0.46 Comm | 0.1169 | 0.1169 | 0.1169 | 0.0 | 1.88 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.02 Other | | 0.3255 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 169294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169294 -185.48878 -185.48878 -5.4912423 -1.1660396 -6.2686651 -9.0390223 -185.48878 0 169300 -185.48879 -185.48879 -0.67484295 -0.015278681 -1.4465155 -0.56273472 -185.48879 0 169400 -185.48879 -185.48879 0.023138483 0.02105059 -0.083777882 0.13214274 -185.48879 0 169500 -185.48879 -185.48879 -0.0048044772 -0.0011884175 0.010399671 -0.023624685 -185.48879 0 169600 -185.48879 -185.48879 0.00060917359 -0.011926128 -0.0063047664 0.020058416 -185.48879 0 169700 -185.48879 -185.48879 0.0052626197 0.0057758734 0.0041704483 0.0058415373 -185.48879 0 169800 -185.48879 -185.48879 5.659213e-07 -1.1221639e-07 2.815521e-07 1.5284282e-06 -185.48879 0 169900 -185.48879 -185.48879 2.5076366e-06 8.9722598e-06 1.2756289e-05 -1.4205639e-05 -185.48879 0 170000 -185.48879 -185.48879 9.7591912e-07 1.0059725e-06 1.0242755e-06 8.9750942e-07 -185.48879 0 170015 -185.48879 -185.48879 2.291868e-09 2.2078938e-08 -1.4257042e-08 -9.462928e-10 -185.48879 0 Loop time of 9.60336 on 1 procs for 721 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.488782573 -185.488794999 -185.488794999 Force two-norm initial, final = 0.0465692 3.34305e-10 Force max component initial, final = 0.0377005 9.20837e-11 Final line search alpha, max atom move = 0.5 4.60419e-11 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4573 | 8.4573 | 8.4573 | 0.0 | 88.07 Neigh | 0.069356 | 0.069356 | 0.069356 | 0.0 | 0.72 Comm | 0.31337 | 0.31337 | 0.31337 | 0.0 | 3.26 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.043294 | 0.043294 | 0.043294 | 0.0 | 0.45 Other | | 0.7198 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 170015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170015 -185.50023 -185.50023 -8.0911962 8.0748333 -13.248381 -19.100041 -185.50023 0 170100 -185.50029 -185.50029 0.46909136 1.8550534 0.26079714 -0.70857644 -185.50029 0 170200 -185.5003 -185.5003 -0.1063177 -0.076070606 -0.0068416532 -0.23604083 -185.5003 0 170300 -185.5003 -185.5003 0.048669961 0.038978048 0.03591812 0.071113717 -185.5003 0 170400 -185.5003 -185.5003 -0.00051099387 -0.00076957039 -0.0003285657 -0.00043484553 -185.5003 0 170500 -185.5003 -185.5003 -0.0018822985 -0.0056091064 0.0099821448 -0.010019934 -185.5003 0 170600 -185.5003 -185.5003 -9.8064559e-05 -0.00033543036 -8.2506616e-05 0.0001237433 -185.5003 0 170700 -185.5003 -185.5003 -0.00013571917 0.00050570184 -0.00062887079 -0.00028398857 -185.5003 0 170800 -185.5003 -185.5003 -0.0001607336 -7.6576672e-07 -0.0003191959 -0.00016223914 -185.5003 0 170900 -185.5003 -185.5003 -9.5665813e-06 -7.8923895e-06 -1.2076391e-05 -8.7309634e-06 -185.5003 0 171000 -185.5003 -185.5003 -2.5892683e-05 -5.9081829e-05 1.2887148e-05 -3.1483367e-05 -185.5003 0 171072 -185.5003 -185.5003 6.5152591e-09 -2.4230801e-06 -1.5342417e-06 3.9768677e-06 -185.5003 0 Loop time of 14.3782 on 1 procs for 1057 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.500226184 -185.500296543 -185.500296543 Force two-norm initial, final = 0.103926 4.8428e-08 Force max component initial, final = 0.0796598 1.65861e-08 Final line search alpha, max atom move = 0.5 8.29305e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.608 | 12.608 | 12.608 | 0.0 | 87.69 Neigh | 0.34858 | 0.34858 | 0.34858 | 0.0 | 2.42 Comm | 0.38009 | 0.38009 | 0.38009 | 0.0 | 2.64 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0022802 | 0.0022802 | 0.0022802 | 0.0 | 0.02 Other | | 1.039 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171072 -185.51811 -185.51811 -10.242951 32.664683 -20.629596 -42.76394 -185.51811 0 171100 -185.5183 -185.5183 3.8924502 3.6019857 7.3244417 0.7509233 -185.5183 0 171200 -185.51834 -185.51834 0.36526853 -0.18117186 1.9644613 -0.6874839 -185.51834 0 171300 -185.51834 -185.51834 -0.24368118 -0.35999278 -0.019273267 -0.35177751 -185.51834 0 171400 -185.51834 -185.51834 0.058254504 -0.090790449 -0.13041027 0.39596423 -185.51834 0 171500 -185.51834 -185.51834 -0.051999707 -0.085191813 -0.035442077 -0.03536523 -185.51834 0 171600 -185.51834 -185.51834 -0.069720982 -0.061170219 -0.08025838 -0.067734347 -185.51834 0 171700 -185.51834 -185.51834 -0.0029661604 0.015288475 0.015437964 -0.03962492 -185.51834 0 171800 -185.51834 -185.51834 -0.00014727496 0.00069162672 -0.0010492973 -8.4154303e-05 -185.51834 0 171900 -185.51834 -185.51834 -8.5526909e-05 -0.00017879152 -6.5932173e-05 -1.185703e-05 -185.51834 0 171924 -185.51834 -185.51834 1.0950544e-06 1.0788231e-06 2.6364837e-06 -4.3014348e-07 -185.51834 0 Loop time of 12.1343 on 1 procs for 852 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 = -185.518107853 -185.51834232 -185.51834232 Force two-norm initial, final = 0.241656 3.34972e-08 Force max component initial, final = 0.178341 1.0995e-08 Final line search alpha, max atom move = 1 1.0995e-08 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.083 | 10.083 | 10.083 | 0.0 | 83.10 Neigh | 0.59676 | 0.59676 | 0.59676 | 0.0 | 4.92 Comm | 0.42174 | 0.42174 | 0.42174 | 0.0 | 3.48 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 0.02 Other | | 1.031 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 108 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 : 171924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171924 -185.54169 -185.54169 3.9611061 50.198071 -27.893999 -10.420754 -185.54169 0 172000 -185.54187 -185.54187 0.22369637 0.43206882 0.4587309 -0.2197106 -185.54187 0 172100 -185.54188 -185.54188 0.14722024 0.13188893 0.15549141 0.15428039 -185.54188 0 172200 -185.54188 -185.54188 -0.0011336054 0.00069033317 -0.001036909 -0.0030542404 -185.54188 0 172300 -185.54188 -185.54188 0.0016854486 0.003028074 0.00027274772 0.001755524 -185.54188 0 172400 -185.54188 -185.54188 0.0002282055 0.00044353827 5.0013464e-06 0.00023607688 -185.54188 0 172405 -185.54188 -185.54188 -0.00019411821 -0.00028222537 -0.00014199 -0.00015813924 -185.54188 0 Loop time of 6.19064 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.541687772 -185.541875706 -185.541875706 Force two-norm initial, final = 0.24508 1.49319e-06 Force max component initial, final = 0.209322 1.17657e-06 Final line search alpha, max atom move = 1 1.17657e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5194 | 5.5194 | 5.5194 | 0.0 | 89.16 Neigh | 0.12838 | 0.12838 | 0.12838 | 0.0 | 2.07 Comm | 0.12435 | 0.12435 | 0.12435 | 0.0 | 2.01 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.02 Other | | 0.4174 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172405 -185.56798 -185.56798 -9.2036784 50.288198 -34.72657 -43.172663 -185.56798 0 172500 -185.56834 -185.56834 -0.30405123 -0.98611051 -0.58480144 0.65875827 -185.56834 0 172600 -185.56834 -185.56834 -0.0071515694 0.16466398 0.12544889 -0.31156758 -185.56834 0 172700 -185.56834 -185.56834 0.0014485792 0.013197639 0.039880701 -0.048732603 -185.56834 0 172800 -185.56834 -185.56834 0.0096836821 0.018948113 0.028173079 -0.018070146 -185.56834 0 172900 -185.56834 -185.56834 -1.2491586e-05 0.00011662085 5.8723681e-05 -0.00021281929 -185.56834 0 172943 -185.56834 -185.56834 1.2652832e-05 9.9643999e-05 0.00045748983 -0.00051917533 -185.56834 0 Loop time of 7.1838 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.567976316 -185.568342 -185.568342 Force two-norm initial, final = 0.313944 2.95984e-06 Force max component initial, final = 0.209703 2.16518e-06 Final line search alpha, max atom move = 1 2.16518e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.174 | 6.174 | 6.174 | 0.0 | 85.94 Neigh | 0.29972 | 0.29972 | 0.29972 | 0.0 | 4.17 Comm | 0.14719 | 0.14719 | 0.14719 | 0.0 | 2.05 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.02 Other | | 0.5615 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 82 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 : 172943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172943 -185.59378 -185.59378 -2.6875515 60.55248 -40.003523 -28.611612 -185.59378 0 173000 -185.59409 -185.59409 -0.34462432 -0.24569302 0.5187591 -1.306939 -185.59409 0 173100 -185.59409 -185.59409 -0.034577338 0.1638578 -0.18696425 -0.080625569 -185.59409 0 173200 -185.59409 -185.59409 -0.11803789 -0.1052681 -0.16641865 -0.082426906 -185.59409 0 173300 -185.5941 -185.5941 0.08786114 -0.46614905 -0.16962906 0.89936153 -185.5941 0 173400 -185.5941 -185.5941 0.0026273799 -0.048317348 -0.093964395 0.15016388 -185.5941 0 173500 -185.5941 -185.5941 0.0015338191 0.0017656854 0.0027143116 0.0001214602 -185.5941 0 173600 -185.5941 -185.5941 5.2335867e-05 5.0673528e-05 4.6091526e-05 6.0242546e-05 -185.5941 0 173700 -185.5941 -185.5941 1.8948989e-05 -2.8585549e-06 3.8816501e-05 2.0889022e-05 -185.5941 0 173800 -185.5941 -185.5941 -2.4218664e-06 -7.9219227e-06 2.1556124e-07 4.4076211e-07 -185.5941 0 173900 -185.5941 -185.5941 -4.1737379e-07 -1.5613447e-07 -6.8284618e-07 -4.1314073e-07 -185.5941 0 174000 -185.5941 -185.5941 -1.335689e-08 -1.313519e-08 -1.2766808e-08 -1.4168672e-08 -185.5941 0 174100 -185.5941 -185.5941 -6.8731089e-10 -1.1441007e-09 -1.4634467e-09 5.4561477e-10 -185.5941 0 174143 -185.5941 -185.5941 7.742998e-10 6.731245e-10 8.3906725e-10 8.1070766e-10 -185.5941 0 Loop time of 15.3156 on 1 procs for 1200 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 = -185.593775878 -185.594095637 -185.594095637 Force two-norm initial, final = 0.32697 7.42313e-12 Force max component initial, final = 0.252485 3.49948e-12 Final line search alpha, max atom move = 1 3.49948e-12 Iterations, force evaluations = 1200 2399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.749 | 13.749 | 13.749 | 0.0 | 89.77 Neigh | 0.21692 | 0.21692 | 0.21692 | 0.0 | 1.42 Comm | 0.3664 | 0.3664 | 0.3664 | 0.0 | 2.39 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.022858 | 0.022858 | 0.022858 | 0.0 | 0.15 Other | | 0.9596 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174143 -185.61575 -185.61575 -7.4056396 58.970815 -44.704631 -36.483103 -185.61575 0 174200 -185.61605 -185.61605 1.0425834 8.4277535 -2.6332784 -2.6667248 -185.61605 0 174300 -185.61606 -185.61606 0.14657564 0.037678499 0.085798922 0.31624949 -185.61606 0 174400 -185.61606 -185.61606 -0.048354964 -0.21696014 -0.057130595 0.12902585 -185.61606 0 174500 -185.61606 -185.61606 0.47578067 0.6156257 0.48241615 0.32930017 -185.61606 0 174600 -185.61606 -185.61606 0.0056590517 -0.0041923158 0.0084531274 0.012716344 -185.61606 0 174700 -185.61606 -185.61606 0.0026361104 0.0048134764 0.01820141 -0.015106555 -185.61606 0 174800 -185.61606 -185.61606 0.00016558679 0.00066034538 -0.000320054 0.00015646898 -185.61606 0 174900 -185.61606 -185.61606 1.7287706e-06 -2.7237235e-06 4.8773629e-06 3.0326723e-06 -185.61606 0 175000 -185.61606 -185.61606 -3.9106307e-05 -1.3852414e-05 -2.7265391e-05 -7.6201117e-05 -185.61606 0 175100 -185.61606 -185.61606 3.7572673e-05 4.7198599e-05 3.8758987e-05 2.6760433e-05 -185.61606 0 175200 -185.61606 -185.61606 -3.388389e-06 -3.8160707e-06 -3.6112255e-06 -2.7378708e-06 -185.61606 0 175300 -185.61606 -185.61606 -9.641858e-07 -7.4189334e-07 -9.8957125e-07 -1.1610928e-06 -185.61606 0 175400 -185.61606 -185.61606 -1.155365e-07 -1.2356789e-07 -1.2892593e-07 -9.4115684e-08 -185.61606 0 175451 -185.61606 -185.61606 1.4394619e-09 1.6768414e-09 2.7467422e-09 -1.0519785e-10 -185.61606 0 Loop time of 16.7187 on 1 procs for 1308 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.615754964 -185.616062757 -185.616062757 Force two-norm initial, final = 0.34528 1.73675e-11 Force max component initial, final = 0.245884 1.14553e-11 Final line search alpha, max atom move = 1 1.14553e-11 Iterations, force evaluations = 1308 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.68 | 14.68 | 14.68 | 0.0 | 87.80 Neigh | 0.41439 | 0.41439 | 0.41439 | 0.0 | 2.48 Comm | 0.45821 | 0.45821 | 0.45821 | 0.0 | 2.74 Output | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.00 Modify | 0.022995 | 0.022995 | 0.022995 | 0.0 | 0.14 Other | | 1.143 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 71 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 : 175451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175451 -185.63014 -185.63014 -4.6905465 57.460109 -47.565809 -23.96594 -185.63014 0 175500 -185.63031 -185.63031 0.31823607 0.65259722 -2.4981241 2.8002351 -185.63031 0 175600 -185.63032 -185.63032 -0.071108786 -0.06025635 -0.076322072 -0.076747937 -185.63032 0 175700 -185.63032 -185.63032 -0.20213391 -0.29649958 -0.27626212 -0.033640015 -185.63032 0 175800 -185.63032 -185.63032 0.020724585 0.072173703 -0.019283466 0.0092835166 -185.63032 0 175900 -185.63032 -185.63032 0.0028279745 0.0051853922 -0.00017631564 0.0034748471 -185.63032 0 175952 -185.63032 -185.63032 0.00070249449 0.0010031371 0.00046253574 0.00064181067 -185.63032 0 Loop time of 6.51432 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 = -185.630137872 -185.630319726 -185.630319726 Force two-norm initial, final = 0.327267 5.3995e-06 Force max component initial, final = 0.239569 4.18068e-06 Final line search alpha, max atom move = 1 4.18068e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4273 | 5.4273 | 5.4273 | 0.0 | 83.31 Neigh | 0.29929 | 0.29929 | 0.29929 | 0.0 | 4.59 Comm | 0.16734 | 0.16734 | 0.16734 | 0.0 | 2.57 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.02 Other | | 0.6192 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 56 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 : 175952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175952 -185.63331 -185.63331 -0.8559557 51.576543 -48.623549 -5.5208617 -185.63331 0 176000 -185.63338 -185.63338 -0.063266237 -0.18726137 -0.62396004 0.6214227 -185.63338 0 176100 -185.63339 -185.63339 0.089916654 0.11695355 0.049655957 0.10314046 -185.63339 0 176200 -185.63339 -185.63339 0.013335325 -0.0018922706 0.060628245 -0.018729999 -185.63339 0 176300 -185.63339 -185.63339 -0.05017359 -0.0064958294 -0.0684138 -0.07561114 -185.63339 0 176400 -185.63339 -185.63339 0.020275063 -0.031682252 -0.031130691 0.12363813 -185.63339 0 176500 -185.63339 -185.63339 -0.0011425695 0.0015151511 -0.0029480785 -0.0019947812 -185.63339 0 176600 -185.63339 -185.63339 0.0021121478 -0.010749128 0.0064135418 0.01067203 -185.63339 0 176683 -185.63339 -185.63339 -0.0094550496 -0.010057172 -0.0066177336 -0.011690243 -185.63339 0 Loop time of 9.20796 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.63330503 -185.63338547 -185.63338547 Force two-norm initial, final = 0.296495 7.03472e-05 Force max component initial, final = 0.21503 4.87391e-05 Final line search alpha, max atom move = 1 4.87391e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3466 | 8.3466 | 8.3466 | 0.0 | 90.65 Neigh | 0.034192 | 0.034192 | 0.034192 | 0.0 | 0.37 Comm | 0.27877 | 0.27877 | 0.27877 | 0.0 | 3.03 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.02 Other | | 0.5466 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 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 : 176683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176683 -185.62238 -185.62238 -2.217827 38.931623 -49.69335 4.1082454 -185.62238 0 176700 -185.62247 -185.62247 -0.45018308 -1.9455598 -2.5881048 3.1831154 -185.62247 0 176800 -185.62247 -185.62247 -0.11891777 -0.29684973 -0.0058517883 -0.054051796 -185.62247 0 176900 -185.62247 -185.62247 -0.16827503 -0.1072223 -0.24789563 -0.14970715 -185.62247 0 177000 -185.62247 -185.62247 -0.10401968 -0.034000757 0.037001863 -0.31506013 -185.62247 0 177100 -185.62247 -185.62247 0.0061183671 0.04167319 -0.0055032736 -0.017814815 -185.62247 0 177200 -185.62247 -185.62247 0.00021717681 0.0027113724 0.0002488007 -0.0023086427 -185.62247 0 177250 -185.62247 -185.62247 -0.0013134635 -0.0027358811 -0.0021863732 0.00098186385 -185.62247 0 Loop time of 7.21249 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.622380749 -185.622468744 -185.622468744 Force two-norm initial, final = 0.264123 1.62856e-05 Force max component initial, final = 0.207177 1.1403e-05 Final line search alpha, max atom move = 1 1.1403e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5448 | 6.5448 | 6.5448 | 0.0 | 90.74 Neigh | 0.11303 | 0.11303 | 0.11303 | 0.0 | 1.57 Comm | 0.14807 | 0.14807 | 0.14807 | 0.0 | 2.05 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.30 Other | | 0.3848 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177250 -185.59588 -185.59588 9.0345782 28.160982 -45.259432 44.202184 -185.59588 0 177300 -185.59625 -185.59625 -0.20071016 -0.33315164 0.24626452 -0.51524336 -185.59625 0 177400 -185.59627 -185.59627 -0.038441567 -0.51585048 0.18762753 0.21289825 -185.59627 0 177500 -185.59627 -185.59627 0.30699161 0.45075991 0.19475395 0.27546098 -185.59627 0 177600 -185.59627 -185.59627 -0.018533443 -0.0026771812 0.012645306 -0.065568454 -185.59627 0 177700 -185.59627 -185.59627 -0.003407413 0.0067289119 -0.021105508 0.0041543575 -185.59627 0 177800 -185.59627 -185.59627 1.5085114e-05 1.2176056e-05 -4.0893454e-06 3.7168632e-05 -185.59627 0 177890 -185.59627 -185.59627 3.317406e-06 3.9262898e-05 -1.0496786e-05 -1.8813894e-05 -185.59627 0 Loop time of 8.37327 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 = -185.595883998 -185.596270168 -185.596270168 Force two-norm initial, final = 0.291037 1.87106e-07 Force max component initial, final = 0.188688 1.63675e-07 Final line search alpha, max atom move = 1 1.63675e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2091 | 7.2091 | 7.2091 | 0.0 | 86.10 Neigh | 0.34594 | 0.34594 | 0.34594 | 0.0 | 4.13 Comm | 0.20384 | 0.20384 | 0.20384 | 0.0 | 2.43 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.017653 | 0.017653 | 0.017653 | 0.0 | 0.21 Other | | 0.5966 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 177890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177890 -185.55371 -185.55371 8.3214601 9.996587 -42.919887 57.887681 -185.55371 0 177900 -185.55434 -185.55434 5.9689596 9.3590352 -0.18043459 8.7282781 -185.55434 0 178000 -185.55452 -185.55452 -0.25870332 1.970206 -0.18264076 -2.5636752 -185.55452 0 178100 -185.55455 -185.55455 0.099927071 0.080405399 0.075985459 0.14339036 -185.55455 0 178200 -185.55455 -185.55455 0.050679251 0.0081737684 0.0088154335 0.13504855 -185.55455 0 178300 -185.55455 -185.55455 -0.1317388 -0.16349778 0.019188835 -0.25090746 -185.55455 0 178400 -185.55455 -185.55455 -0.0021735946 -0.0034851451 0.0090915633 -0.012127202 -185.55455 0 178500 -185.55455 -185.55455 -0.0013391617 -0.0048410113 -0.0036830581 0.0045065843 -185.55455 0 178600 -185.55455 -185.55455 -0.19968503 -0.30510477 -0.25292426 -0.041026064 -185.55455 0 178700 -185.55455 -185.55455 -0.0003751318 -5.2179828e-05 -0.00082076102 -0.00025245455 -185.55455 0 178800 -185.55455 -185.55455 -3.0616968e-06 -8.9480932e-06 2.6552628e-06 -2.8922601e-06 -185.55455 0 178900 -185.55455 -185.55455 -4.840677e-07 -1.3940676e-07 -1.2068527e-06 -1.0594359e-07 -185.55455 0 179000 -185.55455 -185.55455 4.5129158e-08 1.0939818e-07 -1.2700555e-08 3.8689846e-08 -185.55455 0 179100 -185.55455 -185.55455 -6.3997584e-11 -1.3636952e-08 1.8158976e-11 1.34268e-08 -185.55455 0 179177 -185.55455 -185.55455 1.4720487e-08 -2.3222765e-10 2.4997254e-08 1.9396435e-08 -185.55455 0 Loop time of 16.9799 on 1 procs for 1287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.553708502 -185.554546873 -185.554546873 Force two-norm initial, final = 0.308796 1.33764e-10 Force max component initial, final = 0.241354 1.04258e-10 Final line search alpha, max atom move = 1 1.04258e-10 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.542 | 14.542 | 14.542 | 0.0 | 85.65 Neigh | 0.70215 | 0.70215 | 0.70215 | 0.0 | 4.14 Comm | 0.41108 | 0.41108 | 0.41108 | 0.0 | 2.42 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.043386 | 0.043386 | 0.043386 | 0.0 | 0.26 Other | | 1.28 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 156 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 : 179177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179177 -185.49774 -185.49774 15.150741 -2.3661129 -35.7769 83.595237 -185.49774 0 179200 -185.49905 -185.49905 5.8931751 -0.17660002 10.429693 7.4264326 -185.49905 0 179300 -185.49918 -185.49918 -0.33949444 -1.1868683 -0.35150527 0.51989023 -185.49918 0 179400 -185.4992 -185.4992 -0.51738796 -0.30850191 -0.97810649 -0.26555548 -185.4992 0 179500 -185.4992 -185.4992 -0.28777353 -0.44225684 -0.053273673 -0.36779009 -185.4992 0 179600 -185.4992 -185.4992 -0.000601393 -0.010218355 0.0083192257 9.4950034e-05 -185.4992 0 179700 -185.4992 -185.4992 -2.7142454e-06 6.0550134e-05 1.8111477e-05 -8.6804347e-05 -185.4992 0 179800 -185.4992 -185.4992 -1.5664371e-06 -7.9681022e-07 -2.2103365e-07 -3.6814675e-06 -185.4992 0 179900 -185.4992 -185.4992 -2.9774283e-07 -7.3298837e-07 -1.1306099e-06 9.7036983e-07 -185.4992 0 179943 -185.4992 -185.4992 1.1729971e-08 -3.2587793e-08 -2.2167987e-08 8.9945694e-08 -185.4992 0 Loop time of 10.3788 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.497741669 -185.499198554 -185.499198554 Force two-norm initial, final = 0.387309 4.31853e-10 Force max component initial, final = 0.348582 3.74989e-10 Final line search alpha, max atom move = 1 3.74989e-10 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5518 | 8.5518 | 8.5518 | 0.0 | 82.40 Neigh | 0.91171 | 0.91171 | 0.91171 | 0.0 | 8.78 Comm | 0.2037 | 0.2037 | 0.2037 | 0.0 | 1.96 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.02 Other | | 0.7097 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 145 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 : 179943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179943 -185.43104 -185.43104 25.117344 -15.093101 -28.396963 118.8421 -185.43104 0 180000 -185.43314 -185.43314 0.4800866 1.636085 2.5167925 -2.7126177 -185.43314 0 180100 -185.43331 -185.43331 -0.0044439862 0.19516445 -0.93477137 0.72627497 -185.43331 0 180200 -185.43333 -185.43333 -0.87555637 -0.62492038 -0.47815338 -1.5235954 -185.43333 0 180300 -185.43333 -185.43333 0.52209531 0.202226 1.4896518 -0.12559186 -185.43333 0 180400 -185.43334 -185.43334 -0.017016405 -0.059631464 0.16780849 -0.15922624 -185.43334 0 180500 -185.43334 -185.43334 -0.043069148 -0.024288081 -0.089986896 -0.014932468 -185.43334 0 180600 -185.43334 -185.43334 -0.0052281722 -0.020584073 -0.0045586278 0.0094581841 -185.43334 0 180700 -185.43334 -185.43334 3.4765913e-05 -0.00030930937 6.5393828e-05 0.00034821328 -185.43334 0 180800 -185.43334 -185.43334 3.9481931e-05 -9.3492143e-05 0.00020801835 3.9195865e-06 -185.43334 0 180900 -185.43334 -185.43334 2.6628947e-07 -3.2122895e-07 1.528112e-06 -4.0801466e-07 -185.43334 0 181000 -185.43334 -185.43334 1.2847844e-09 5.7373723e-10 2.3383537e-09 9.4226222e-10 -185.43334 0 181100 -185.43334 -185.43334 1.7161794e-09 4.1503263e-09 4.931189e-10 5.0509292e-10 -185.43334 0 181135 -185.43334 -185.43334 -6.3347964e-11 -2.2576526e-10 6.8575516e-11 -3.285415e-11 -185.43334 0 Loop time of 15.9028 on 1 procs for 1192 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.431040893 -185.433335521 -185.433335521 Force two-norm initial, final = 0.522332 1.76413e-12 Force max component initial, final = 0.495624 9.419e-13 Final line search alpha, max atom move = 1 9.419e-13 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.39 | 13.39 | 13.39 | 0.0 | 84.20 Neigh | 1.0103 | 1.0103 | 1.0103 | 0.0 | 6.35 Comm | 0.48835 | 0.48835 | 0.48835 | 0.0 | 3.07 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.018661 | 0.018661 | 0.018661 | 0.0 | 0.12 Other | | 0.9953 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 189 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 : 181135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181135 -185.35791 -185.35791 27.732373 -31.102981 -27.357443 141.65754 -185.35791 0 181200 -185.36068 -185.36068 1.6421964 3.7646026 14.915302 -13.753316 -185.36068 0 181300 -185.3608 -185.3608 -0.068438745 -1.3132331 -0.63356342 1.7414803 -185.3608 0 181400 -185.36081 -185.36081 0.026144737 0.27469919 -0.24856517 0.05230019 -185.36081 0 181500 -185.36081 -185.36081 0.010319518 0.014362914 0.015681349 0.00091429016 -185.36081 0 181600 -185.36081 -185.36081 0.00023521877 9.7891474e-05 0.00025854736 0.00034921746 -185.36081 0 181700 -185.36081 -185.36081 3.8107741e-05 4.6887062e-05 2.7429397e-05 4.0006765e-05 -185.36081 0 181754 -185.36081 -185.36081 7.2636117e-05 -0.00070162713 0.00071674872 0.00020278676 -185.36081 0 Loop time of 8.58188 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.357914019 -185.360807465 -185.360807465 Force two-norm initial, final = 0.624924 4.28438e-06 Force max component initial, final = 0.590919 2.99083e-06 Final line search alpha, max atom move = 1 2.99083e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1325 | 7.1325 | 7.1325 | 0.0 | 83.11 Neigh | 0.65681 | 0.65681 | 0.65681 | 0.0 | 7.65 Comm | 0.23807 | 0.23807 | 0.23807 | 0.0 | 2.77 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.01 Other | | 0.553 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 160 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 : 181754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181754 -185.28253 -185.28253 36.969294 -29.503016 -18.271386 158.68228 -185.28253 0 181800 -185.28551 -185.28551 5.6945299 8.3329985 6.2802958 2.4702952 -185.28551 0 181900 -185.28573 -185.28573 -2.4974772 -3.4782863 -3.3310901 -0.68305527 -185.28573 0 182000 -185.28583 -185.28583 -1.9173913 -4.0953648 -4.2633293 2.6065202 -185.28583 0 182100 -185.28585 -185.28585 -1.9680699 -2.7108333 -2.6201933 -0.57318312 -185.28585 0 182200 -185.28585 -185.28585 -0.047741002 -0.068724769 -0.06767628 -0.0068219561 -185.28585 0 182300 -185.28585 -185.28585 -0.065238848 -0.041864428 -0.10877928 -0.045072836 -185.28585 0 182400 -185.28585 -185.28585 -0.097198137 -0.023075954 -0.20796066 -0.060557798 -185.28585 0 182500 -185.28585 -185.28585 0.29334795 0.5031827 0.058556319 0.31830482 -185.28585 0 182600 -185.28586 -185.28586 0.0052315624 0.057042982 -0.0027280951 -0.038620199 -185.28586 0 182700 -185.28586 -185.28586 0.0041803529 0.00013595874 0.013072442 -0.00066734207 -185.28586 0 182783 -185.28586 -185.28586 4.8658533e-05 0.00016624888 0.00010058291 -0.0001208562 -185.28586 0 Loop time of 15.1975 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.282528329 -185.2858551 -185.2858551 Force two-norm initial, final = 0.68718 1.66901e-06 Force max component initial, final = 0.662109 6.94065e-07 Final line search alpha, max atom move = 1 6.94065e-07 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.834 | 11.834 | 11.834 | 0.0 | 77.87 Neigh | 2.2214 | 2.2214 | 2.2214 | 0.0 | 14.62 Comm | 0.3616 | 0.3616 | 0.3616 | 0.0 | 2.38 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 0.01 Other | | 0.7781 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 470 Dangerous builds = 391 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182783 -185.20891 -185.20891 32.599115 -35.450908 -12.12385 145.3721 -185.20891 0 182800 -185.21145 -185.21145 1.6725614 -0.031767805 0.55934596 4.4901062 -185.21145 0 182900 -185.21195 -185.21195 -3.3766292 -4.0804584 -1.0413475 -5.0080818 -185.21195 0 183000 -185.212 -185.212 1.1225432 0.085518703 0.20644714 3.0756636 -185.212 0 183100 -185.21201 -185.21201 1.4905244 0.99211461 0.92731253 2.552146 -185.21201 0 183200 -185.21203 -185.21203 -1.436037 -1.0571327 -1.9202211 -1.3307573 -185.21203 0 183300 -185.21203 -185.21203 0.024447657 0.39650765 -0.41607531 0.09291063 -185.21203 0 183400 -185.21203 -185.21203 -0.0065585613 -0.0015895369 -0.0046284259 -0.013457721 -185.21203 0 183500 -185.21203 -185.21203 -0.0059948424 -0.0067671485 -0.067189563 0.055972184 -185.21203 0 183600 -185.21203 -185.21203 4.3877727e-05 -0.00053533131 0.00043701818 0.00022994631 -185.21203 0 183624 -185.21203 -185.21203 7.3017657e-07 3.7583009e-06 -1.7683381e-06 2.0056695e-07 -185.21203 0 Loop time of 13.0716 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.208913909 -185.212028025 -185.212028025 Force two-norm initial, final = 0.636473 4.18129e-08 Force max component initial, final = 0.606782 1.56963e-08 Final line search alpha, max atom move = 1 1.56963e-08 Iterations, force evaluations = 841 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7763 | 9.7763 | 9.7763 | 0.0 | 74.79 Neigh | 2.1223 | 2.1223 | 2.1223 | 0.0 | 16.24 Comm | 0.4931 | 0.4931 | 0.4931 | 0.0 | 3.77 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.018089 | 0.018089 | 0.018089 | 0.0 | 0.14 Other | | 0.6615 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 512 Dangerous builds = 403 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183624 -185.13961 -185.13961 29.191719 -40.65187 -10.290961 138.51799 -185.13961 0 183700 -185.14222 -185.14222 -2.2114846 1.0346089 -2.8173661 -4.8516967 -185.14222 0 183800 -185.14227 -185.14227 -1.7071283 -3.3021611 -1.7351611 -0.084062745 -185.14227 0 183900 -185.1423 -185.1423 0.48166753 0.40556011 0.25221489 0.7872276 -185.1423 0 184000 -185.1423 -185.1423 -0.056196438 -0.052607206 -0.035650866 -0.080331242 -185.1423 0 184100 -185.1423 -185.1423 0.085396821 -0.079337593 0.0018024094 0.33372565 -185.1423 0 184200 -185.1423 -185.1423 0.0024241579 0.028342992 0.01572332 -0.036793838 -185.1423 0 184300 -185.1423 -185.1423 -0.01907737 -0.035074579 -0.049975605 0.027818074 -185.1423 0 184400 -185.1423 -185.1423 0.033883568 0.05880319 0.041843879 0.0010036364 -185.1423 0 184500 -185.1423 -185.1423 -0.00066584125 -2.5779295e-05 0.00015881438 -0.0021305588 -185.1423 0 184600 -185.1423 -185.1423 -0.0001134619 -7.3374843e-05 -0.00013375675 -0.0001332541 -185.1423 0 184700 -185.1423 -185.1423 4.9320731e-06 -6.6773763e-06 7.9793262e-06 1.3494269e-05 -185.1423 0 184800 -185.1423 -185.1423 5.5780319e-06 -5.4082857e-05 2.4446457e-05 4.6370496e-05 -185.1423 0 184900 -185.1423 -185.1423 1.2841281e-05 -2.3183151e-05 3.7049042e-05 2.4657952e-05 -185.1423 0 185000 -185.1423 -185.1423 1.7866003e-06 -3.43792e-06 2.5675764e-06 6.2301444e-06 -185.1423 0 185060 -185.1423 -185.1423 -1.2656785e-09 1.9923288e-08 -4.5688725e-08 2.1968401e-08 -185.1423 0 Loop time of 19.429 on 1 procs for 1436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.139605359 -185.142299265 -185.142299265 Force two-norm initial, final = 0.613432 2.34153e-08 Force max component initial, final = 0.578388 5.61323e-09 Final line search alpha, max atom move = 0.5 2.80662e-09 Iterations, force evaluations = 1436 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.218 | 16.218 | 16.218 | 0.0 | 83.47 Neigh | 1.4742 | 1.4742 | 1.4742 | 0.0 | 7.59 Comm | 0.55818 | 0.55818 | 0.55818 | 0.0 | 2.87 Output | 0.041376 | 0.041376 | 0.041376 | 0.0 | 0.21 Modify | 0.023299 | 0.023299 | 0.023299 | 0.0 | 0.12 Other | | 1.114 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 304 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185060 -185.07681 -185.07681 26.934847 -45.554474 -6.0560437 132.41506 -185.07681 0 185100 -185.07891 -185.07891 -5.3693136 -13.135425 9.6652014 -12.637717 -185.07891 0 185200 -185.07905 -185.07905 3.8604917 0.39746518 4.3911336 6.7928763 -185.07905 0 185300 -185.07909 -185.07909 1.0102564 1.3227816 0.75117329 0.9568142 -185.07909 0 185400 -185.0791 -185.0791 -0.77915306 -1.3268935 -0.44050527 -0.57006045 -185.0791 0 185500 -185.0791 -185.0791 -0.22944816 0.12579588 -0.33489422 -0.47924614 -185.0791 0 185600 -185.0791 -185.0791 -0.0098739596 -0.033224367 0.042520148 -0.03891766 -185.0791 0 185700 -185.0791 -185.0791 -0.017375072 -0.019084742 0.0025049777 -0.035545451 -185.0791 0 185800 -185.0791 -185.0791 5.1916069e-05 -5.8913828e-05 -2.1122804e-05 0.00023578484 -185.0791 0 185900 -185.0791 -185.0791 6.4302041e-06 9.4618465e-06 6.080387e-06 3.7483788e-06 -185.0791 0 186000 -185.0791 -185.0791 -2.9693792e-08 4.4150377e-09 -7.5786516e-09 -8.5917761e-08 -185.0791 0 186100 -185.0791 -185.0791 2.4923349e-09 -4.8440777e-09 3.2170721e-09 9.1040103e-09 -185.0791 0 186139 -185.0791 -185.0791 -3.9162556e-10 -5.9421873e-11 -6.8225338e-10 -4.3320142e-10 -185.0791 0 Loop time of 14.951 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.076805097 -185.079103369 -185.079103369 Force two-norm initial, final = 0.593361 4.08142e-12 Force max component initial, final = 0.553078 2.85026e-12 Final line search alpha, max atom move = 1 2.85026e-12 Iterations, force evaluations = 1079 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.167 | 12.167 | 12.167 | 0.0 | 81.38 Neigh | 1.2973 | 1.2973 | 1.2973 | 0.0 | 8.68 Comm | 0.5274 | 0.5274 | 0.5274 | 0.0 | 3.53 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.022665 | 0.022665 | 0.022665 | 0.0 | 0.15 Other | | 0.9361 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 290 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186139 -185.02227 -185.02227 9.8913826 -59.224058 -9.2309106 98.129117 -185.02227 0 186200 -185.02367 -185.02367 -2.0387085 -1.3692671 -0.59516291 -4.1516956 -185.02367 0 186300 -185.02373 -185.02373 0.50196551 -0.081815746 -0.070812939 1.6585252 -185.02373 0 186400 -185.02374 -185.02374 0.026408089 -0.05517027 0.22052126 -0.086126726 -185.02374 0 186500 -185.02374 -185.02374 -0.024328551 -0.028729495 -0.020997495 -0.023258662 -185.02374 0 186600 -185.02374 -185.02374 0.0017260107 -0.03814105 -0.061809957 0.10512904 -185.02374 0 186700 -185.02374 -185.02374 0.032808586 0.016400002 0.018763025 0.063262732 -185.02374 0 186800 -185.02374 -185.02374 0.033871072 0.011215346 0.0098149998 0.08058287 -185.02374 0 186900 -185.02374 -185.02374 0.0035364535 0.06705987 -0.061098413 0.0046479036 -185.02374 0 187000 -185.02374 -185.02374 -0.0031243929 0.0030572982 -0.0051069028 -0.0073235742 -185.02374 0 187070 -185.02374 -185.02374 0.0003112607 5.4765834e-05 -3.1280022e-05 0.00091029628 -185.02374 0 Loop time of 12.8347 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.02226945 -185.023741915 -185.023741915 Force two-norm initial, final = 0.487135 4.97959e-06 Force max component initial, final = 0.409985 3.80248e-06 Final line search alpha, max atom move = 1 3.80248e-06 Iterations, force evaluations = 931 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.752 | 10.752 | 10.752 | 0.0 | 83.78 Neigh | 1.0259 | 1.0259 | 1.0259 | 0.0 | 7.99 Comm | 0.34122 | 0.34122 | 0.34122 | 0.0 | 2.66 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.042757 | 0.042757 | 0.042757 | 0.0 | 0.33 Other | | 0.6721 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 252 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187070 -184.97687 -184.97687 12.544293 -45.546462 -2.0819917 85.261334 -184.97687 0 187100 -184.9778 -184.9778 1.0349381 0.81711869 2.7644152 -0.47671954 -184.9778 0 187200 -184.97792 -184.97792 0.74594348 0.93950425 0.45291436 0.84541183 -184.97792 0 187300 -184.97792 -184.97792 -0.1860882 -0.05364784 0.07500789 -0.57962464 -184.97792 0 187400 -184.97792 -184.97792 -0.018626152 0.0050231742 0.093642647 -0.15454428 -184.97792 0 187500 -184.97792 -184.97792 0.032112787 0.0004482018 0.036598879 0.059291279 -184.97792 0 187600 -184.97792 -184.97792 0.0039359084 0.0045912825 -0.002065025 0.0092814677 -184.97792 0 187700 -184.97792 -184.97792 1.5714793e-05 1.8326525e-05 1.097779e-05 1.7840063e-05 -184.97792 0 187732 -184.97792 -184.97792 3.2071554e-05 2.9270292e-05 5.0213523e-05 1.6730847e-05 -184.97792 0 Loop time of 9.02933 on 1 procs for 662 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.976871031 -184.977924711 -184.977924711 Force two-norm initial, final = 0.409641 2.5497e-07 Force max component initial, final = 0.35627 2.09835e-07 Final line search alpha, max atom move = 1 2.09835e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8829 | 7.8829 | 7.8829 | 0.0 | 87.30 Neigh | 0.42165 | 0.42165 | 0.42165 | 0.0 | 4.67 Comm | 0.20209 | 0.20209 | 0.20209 | 0.0 | 2.24 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.01 Other | | 0.5211 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 140 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 : 187732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187732 -184.94174 -184.94174 14.99165 -27.772828 2.6371568 70.11062 -184.94174 0 187800 -184.94239 -184.94239 0.17646953 -0.21771339 -0.36375347 1.1108754 -184.94239 0 187900 -184.94241 -184.94241 -0.14246623 -0.28711519 0.18477947 -0.32506296 -184.94241 0 188000 -184.94241 -184.94241 0.039917333 0.033853691 0.024944778 0.060953529 -184.94241 0 188100 -184.94241 -184.94241 0.12922481 0.043800097 0.20030372 0.1435706 -184.94241 0 188200 -184.94241 -184.94241 -0.00058852091 0.0031666003 -0.0052076992 0.00027553616 -184.94241 0 188300 -184.94241 -184.94241 -0.0037943796 0.001106934 -0.0082304476 -0.0042596252 -184.94241 0 188375 -184.94241 -184.94241 -0.00059577025 -0.00014332942 -0.00071175034 -0.00093223098 -184.94241 0 Loop time of 8.44564 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.941738809 -184.942412606 -184.942412606 Force two-norm initial, final = 0.319832 5.85916e-06 Force max component initial, final = 0.293006 3.89576e-06 Final line search alpha, max atom move = 1 3.89576e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1245 | 7.1245 | 7.1245 | 0.0 | 84.36 Neigh | 0.48491 | 0.48491 | 0.48491 | 0.0 | 5.74 Comm | 0.1973 | 0.1973 | 0.1973 | 0.0 | 2.34 Output | 0.041057 | 0.041057 | 0.041057 | 0.0 | 0.49 Modify | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.26 Other | | 0.5762 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 188375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188375 -184.91761 -184.91761 11.05531 -17.111776 -1.0649077 51.342613 -184.91761 0 188400 -184.91789 -184.91789 -3.0804016 -1.8128784 -3.0001801 -4.4281464 -184.91789 0 188500 -184.91793 -184.91793 -1.4166744 -0.42122164 -0.80648111 -3.0223204 -184.91793 0 188600 -184.91793 -184.91793 -1.1466797 -0.79895637 -0.78438418 -1.8566986 -184.91793 0 188700 -184.91794 -184.91794 -0.15881406 0.099052288 0.079069057 -0.65456353 -184.91794 0 188800 -184.91794 -184.91794 0.051729296 0.12876367 0.032035693 -0.0056114786 -184.91794 0 188900 -184.91794 -184.91794 0.012463855 0.006207518 0.052171412 -0.020987365 -184.91794 0 188975 -184.91794 -184.91794 0.00027703394 -0.0001594936 0.00037738983 0.00061320559 -184.91794 0 Loop time of 8.52886 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.917605806 -184.917937268 -184.917937268 Force two-norm initial, final = 0.229167 4.11562e-06 Force max component initial, final = 0.214606 2.56302e-06 Final line search alpha, max atom move = 1 2.56302e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.917 | 6.917 | 6.917 | 0.0 | 81.10 Neigh | 0.86759 | 0.86759 | 0.86759 | 0.0 | 10.17 Comm | 0.35153 | 0.35153 | 0.35153 | 0.0 | 4.12 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.01 Other | | 0.3912 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 216 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 : 188975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188975 -184.90541 -184.90541 0.50836684 -11.770366 -1.088126 14.383592 -184.90541 0 189000 -184.90549 -184.90549 -2.4636472 -0.76366239 -1.307546 -5.3197333 -184.90549 0 189100 -184.9055 -184.9055 0.021529049 -0.50214303 -0.063090849 0.62982103 -184.9055 0 189200 -184.9055 -184.9055 0.16853191 0.51547326 0.22103201 -0.23090955 -184.9055 0 189300 -184.90551 -184.90551 -0.14922658 -0.088136892 -0.14996974 -0.20957312 -184.90551 0 189400 -184.90551 -184.90551 -0.034649108 -0.046652485 -0.019218682 -0.038076156 -184.90551 0 189500 -184.90551 -184.90551 0.036520981 0.0027669838 0.1149622 -0.0081662429 -184.90551 0 189600 -184.90551 -184.90551 0.069758806 0.034035098 0.12401274 0.051228577 -184.90551 0 189700 -184.90551 -184.90551 0.0057590902 0.0085880624 0.0056328421 0.0030563662 -184.90551 0 189800 -184.90551 -184.90551 0.0023671146 0.00061716846 0.001621052 0.0048631233 -184.90551 0 189814 -184.90551 -184.90551 0.0022413607 0.0024239168 0.0027842934 0.0015158718 -184.90551 0 Loop time of 10.693 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.905409448 -184.905506586 -184.905506586 Force two-norm initial, final = 0.0800716 1.66993e-05 Force max component initial, final = 0.0601289 1.16393e-05 Final line search alpha, max atom move = 1 1.16393e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4997 | 9.4997 | 9.4997 | 0.0 | 88.84 Neigh | 0.21541 | 0.21541 | 0.21541 | 0.0 | 2.01 Comm | 0.24133 | 0.24133 | 0.24133 | 0.0 | 2.26 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0017009 | 0.0017009 | 0.0017009 | 0.0 | 0.02 Other | | 0.7345 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189814 -184.90521 -184.90521 -1.9170816 -1.4730561 -0.13618389 -4.1420048 -184.90521 0 189900 -184.90522 -184.90522 -0.014485793 0.042711441 0.04348806 -0.12965688 -184.90522 0 190000 -184.90522 -184.90522 0.41549724 0.52715732 0.23163966 0.48769474 -184.90522 0 190100 -184.90522 -184.90522 -0.0093972047 -0.023061916 0.048476967 -0.053606666 -184.90522 0 190200 -184.90522 -184.90522 -0.0012248452 -0.0013557039 -0.0015147549 -0.00080407695 -184.90522 0 190300 -184.90522 -184.90522 -3.9538254e-06 -1.5686182e-05 5.307457e-06 -1.4827514e-06 -184.90522 0 190400 -184.90522 -184.90522 -1.8810313e-08 -6.5187125e-09 -1.2284702e-08 -3.7627525e-08 -184.90522 0 190500 -184.90522 -184.90522 -5.9757271e-09 -6.9985006e-09 -1.0254286e-08 -6.74395e-10 -184.90522 0 190515 -184.90522 -184.90522 -8.0534404e-10 -1.2986007e-09 -5.7663421e-10 -5.4079718e-10 -184.90522 0 Loop time of 8.87064 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.905214578 -184.905224363 -184.905224363 Force two-norm initial, final = 0.0189269 9.39458e-12 Force max component initial, final = 0.0173154 5.42867e-12 Final line search alpha, max atom move = 1 5.42867e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9962 | 7.9962 | 7.9962 | 0.0 | 90.14 Neigh | 0.058996 | 0.058996 | 0.058996 | 0.0 | 0.67 Comm | 0.20851 | 0.20851 | 0.20851 | 0.0 | 2.35 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.02 Other | | 0.6053 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190515 -184.91718 -184.91718 -6.4183972 15.182574 -12.061906 -22.375859 -184.91718 0 190600 -184.91727 -184.91727 -0.6905477 -0.39455369 -1.4784535 -0.1986359 -184.91727 0 190700 -184.91727 -184.91727 0.11831771 -0.025927395 0.55713935 -0.17625881 -184.91727 0 190800 -184.91727 -184.91727 -0.062231103 -0.63222618 0.045687524 0.39984535 -184.91727 0 190900 -184.91728 -184.91728 -0.52235477 -2.3369338 0.76884897 0.0010205036 -184.91728 0 191000 -184.91728 -184.91728 -0.034976066 -0.10615834 -0.040842904 0.042073046 -184.91728 0 191100 -184.91728 -184.91728 0.036729039 0.031680594 0.029491994 0.049014529 -184.91728 0 191200 -184.91728 -184.91728 -0.0045424712 0.01410649 0.021978032 -0.049711935 -184.91728 0 191300 -184.91728 -184.91728 -0.00071184036 0.013193579 -0.017557413 0.0022283128 -184.91728 0 191400 -184.91728 -184.91728 3.968664e-06 1.3284335e-05 2.2663304e-05 -2.4041648e-05 -184.91728 0 191481 -184.91728 -184.91728 1.2610701e-06 -3.2683546e-06 2.8529188e-07 6.7662731e-06 -184.91728 0 Loop time of 12.2851 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 = -184.91717637 -184.917277309 -184.917277309 Force two-norm initial, final = 0.125132 3.16143e-08 Force max component initial, final = 0.0935395 2.82855e-08 Final line search alpha, max atom move = 1 2.82855e-08 Iterations, force evaluations = 966 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.057 | 11.057 | 11.057 | 0.0 | 90.00 Neigh | 0.077742 | 0.077742 | 0.077742 | 0.0 | 0.63 Comm | 0.30922 | 0.30922 | 0.30922 | 0.0 | 2.52 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.018319 | 0.018319 | 0.018319 | 0.0 | 0.15 Other | | 0.8225 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22380 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 192.931 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 : 191481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191481 -184.94097 -184.94097 -6.638359 23.219332 1.6056882 -44.740097 -184.94097 0 191500 -184.94121 -184.94121 -0.95500456 -6.3082581 -5.6684686 9.111713 -184.94121 0 191600 -184.94126 -184.94126 0.28231886 0.31340411 0.38364694 0.14990554 -184.94126 0 191700 -184.94126 -184.94126 0.062840684 0.13853994 0.16527682 -0.11529471 -184.94126 0 191800 -184.94126 -184.94126 0.039496733 -0.070763563 0.045851544 0.14340222 -184.94126 0 191900 -184.94126 -184.94126 0.064869421 0.13449542 -0.013958198 0.074071043 -184.94126 0 192000 -184.94126 -184.94126 0.0086460742 0.0032862323 0.013624618 0.009027372 -184.94126 0 192100 -184.94126 -184.94126 0.017919562 -0.0018322991 0.040234154 0.015356831 -184.94126 0 192200 -184.94126 -184.94126 0.0029499502 0.0056822431 0.0051754165 -0.002007809 -184.94126 0 192300 -184.94126 -184.94126 3.9700671e-05 0.00011666091 -1.5580241e-05 1.8021344e-05 -184.94126 0 192400 -184.94126 -184.94126 2.2804145e-05 2.0018126e-05 2.1142393e-05 2.7251917e-05 -184.94126 0 192500 -184.94126 -184.94126 4.6746338e-08 1.3075137e-07 -4.8711222e-08 5.8198871e-08 -184.94126 0 192600 -184.94126 -184.94126 -9.0418827e-09 -2.1164061e-08 -1.6991523e-08 1.1029936e-08 -184.94126 0 192637 -184.94126 -184.94126 9.5682964e-11 6.5351145e-10 5.3282012e-10 -8.9928267e-10 -184.94126 0 Loop time of 14.8577 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.940969348 -184.941261209 -184.941261209 Force two-norm initial, final = 0.213529 8.13493e-12 Force max component initial, final = 0.187018 3.75932e-12 Final line search alpha, max atom move = 1 3.75932e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.218 | 13.218 | 13.218 | 0.0 | 88.96 Neigh | 0.37177 | 0.37177 | 0.37177 | 0.0 | 2.50 Comm | 0.42283 | 0.42283 | 0.42283 | 0.0 | 2.85 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0022659 | 0.0022659 | 0.0022659 | 0.0 | 0.02 Other | | 0.8425 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192637 -184.97543 -184.97543 -8.1907498 28.906036 -1.2446344 -52.233651 -184.97543 0 192700 -184.97597 -184.97597 -0.35987886 -1.0793601 -0.22641267 0.22613622 -184.97597 0 192800 -184.97598 -184.97598 0.72313676 0.078341054 0.42911243 1.6619568 -184.97598 0 192900 -184.97599 -184.97599 -0.025206291 -0.36356036 0.6275849 -0.33964341 -184.97599 0 193000 -184.97599 -184.97599 0.0048303927 0.016684708 -0.00031443392 -0.0018790961 -184.97599 0 193100 -184.97599 -184.97599 -0.0014211172 -0.0021356114 -0.0019961628 -0.00013157731 -184.97599 0 193191 -184.97599 -184.97599 0.00040230832 0.0014690225 0.00036213255 -0.00062423005 -184.97599 0 Loop time of 7.50313 on 1 procs for 554 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 = -184.975429811 -184.975988495 -184.975988495 Force two-norm initial, final = 0.254461 6.84718e-06 Force max component initial, final = 0.218319 6.13859e-06 Final line search alpha, max atom move = 1 6.13859e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9409 | 5.9409 | 5.9409 | 0.0 | 79.18 Neigh | 0.81948 | 0.81948 | 0.81948 | 0.0 | 10.92 Comm | 0.31747 | 0.31747 | 0.31747 | 0.0 | 4.23 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.021568 | 0.021568 | 0.021568 | 0.0 | 0.29 Other | | 0.4036 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 121 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 : 193191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193191 -185.02001 -185.02001 -9.5682477 42.318163 9.2596295 -80.282536 -185.02001 0 193200 -185.02069 -185.02069 -13.32293 -5.4069433 -21.925046 -12.636801 -185.02069 0 193300 -185.02095 -185.02095 0.85803422 2.2850807 1.9652624 -1.6762404 -185.02095 0 193400 -185.02098 -185.02098 1.7656794 2.3231498 2.3249765 0.64891198 -185.02098 0 193500 -185.02099 -185.02099 1.1707466 1.5834329 1.5724935 0.35631349 -185.02099 0 193600 -185.021 -185.021 -0.03886329 -0.11966851 -0.12209528 0.12517392 -185.021 0 193700 -185.021 -185.021 0.19266431 0.14769177 0.18352347 0.24677768 -185.021 0 193800 -185.021 -185.021 0.059003806 0.08377291 0.10904977 -0.015811261 -185.021 0 193900 -185.021 -185.021 0.0028554821 -0.023434237 0.023127253 0.0088734304 -185.021 0 194000 -185.021 -185.021 0.0064636599 0.02331421 0.0026677436 -0.0065909738 -185.021 0 194100 -185.021 -185.021 0.0023034869 0.0014388688 0.0052798362 0.00019175561 -185.021 0 194114 -185.021 -185.021 0.00035513403 0.00025299636 0.00012664039 0.00068576533 -185.021 0 Loop time of 13.6201 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.020006291 -185.020995878 -185.020995878 Force two-norm initial, final = 0.386482 3.90871e-06 Force max component initial, final = 0.335519 2.86633e-06 Final line search alpha, max atom move = 1 2.86633e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.566 | 10.566 | 10.566 | 0.0 | 77.58 Neigh | 1.9822 | 1.9822 | 1.9822 | 0.0 | 14.55 Comm | 0.33999 | 0.33999 | 0.33999 | 0.0 | 2.50 Output | 0.020816 | 0.020816 | 0.020816 | 0.0 | 0.15 Modify | 0.001924 | 0.001924 | 0.001924 | 0.0 | 0.01 Other | | 0.709 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 420 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194114 -185.07376 -185.07376 -12.52332 45.927239 13.033127 -96.530326 -185.07376 0 194200 -185.07516 -185.07516 6.2191063 6.1570219 7.862772 4.637525 -185.07516 0 194300 -185.07521 -185.07521 -0.37284301 0.15450724 0.25166168 -1.524698 -185.07521 0 194400 -185.07521 -185.07521 -0.034192189 -0.030192871 -0.02757867 -0.044805027 -185.07521 0 194500 -185.07521 -185.07521 -0.071826785 -0.090413174 -0.050293685 -0.074773496 -185.07521 0 194600 -185.07521 -185.07521 -0.0013799226 -0.0024442042 -0.0038393951 0.0021438316 -185.07521 0 194663 -185.07521 -185.07521 -0.0002238932 0.00013131573 0.00023828133 -0.0010412767 -185.07521 0 Loop time of 7.71624 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.073763795 -185.075210699 -185.075210699 Force two-norm initial, final = 0.456444 4.69986e-06 Force max component initial, final = 0.403363 4.35185e-06 Final line search alpha, max atom move = 1 4.35185e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1264 | 6.1264 | 6.1264 | 0.0 | 79.40 Neigh | 0.8516 | 0.8516 | 0.8516 | 0.0 | 11.04 Comm | 0.26795 | 0.26795 | 0.26795 | 0.0 | 3.47 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.01 Other | | 0.4689 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 176 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 : 194663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194663 -185.13499 -185.13499 -26.896054 40.1015 8.4864367 -129.2761 -185.13499 0 194700 -185.13692 -185.13692 6.6112257 8.288182 1.0143317 10.531163 -185.13692 0 194800 -185.13714 -185.13714 -4.1980491 -0.51733726 -2.6041381 -9.4726719 -185.13714 0 194900 -185.13719 -185.13719 -4.2688122 -3.4761751 -2.4830692 -6.8471922 -185.13719 0 195000 -185.13721 -185.13721 -1.2452938 -0.69862132 -1.0421051 -1.9951549 -185.13721 0 195100 -185.13722 -185.13722 0.1047815 0.090082262 -0.06912005 0.29338228 -185.13722 0 195200 -185.13722 -185.13722 0.13701416 0.22311305 0.077749105 0.11018033 -185.13722 0 195300 -185.13722 -185.13722 0.02624017 -0.0004307739 0.04465909 0.034492195 -185.13722 0 195400 -185.13722 -185.13722 0.0032759602 0.021917566 0.038600652 -0.050690337 -185.13722 0 195500 -185.13722 -185.13722 0.028070791 0.04457721 -0.0021491122 0.041784275 -185.13722 0 195600 -185.13722 -185.13722 -0.031192372 -0.014496684 -0.086500085 0.0074196523 -185.13722 0 195700 -185.13722 -185.13722 0.0010158505 0.010422089 -0.0036104271 -0.0037641108 -185.13722 0 195800 -185.13722 -185.13722 0.0025738401 0.0031329941 0.0012866342 0.003301892 -185.13722 0 195840 -185.13722 -185.13722 -1.7991385e-06 6.631032e-06 -1.4158175e-06 -1.061263e-05 -185.13722 0 Loop time of 16.888 on 1 procs for 1177 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.134992437 -185.137216945 -185.137216945 Force two-norm initial, final = 0.57367 1.83434e-07 Force max component initial, final = 0.540107 4.43461e-08 Final line search alpha, max atom move = 0.5 2.21731e-08 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.145 | 13.145 | 13.145 | 0.0 | 77.84 Neigh | 2.0421 | 2.0421 | 2.0421 | 0.0 | 12.09 Comm | 0.81235 | 0.81235 | 0.81235 | 0.0 | 4.81 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.022826 | 0.022826 | 0.022826 | 0.0 | 0.14 Other | | 0.8653 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 444 Dangerous builds = 348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195840 -185.20294 -185.20294 -34.880296 37.069595 1.5630307 -143.27351 -185.20294 0 195900 -185.20566 -185.20566 -7.3965897 -19.433959 6.6840633 -9.4398738 -185.20566 0 196000 -185.20587 -185.20587 3.08934 -0.84522026 -0.49974585 10.612986 -185.20587 0 196100 -185.20597 -185.20597 -1.2800517 -2.2120456 -2.1894933 0.56138364 -185.20597 0 196200 -185.20599 -185.20599 1.0588866 1.079077 1.1346793 0.9629036 -185.20599 0 196300 -185.206 -185.206 -0.0058824811 -0.025374131 0.035837213 -0.028110525 -185.206 0 196400 -185.206 -185.206 -0.02962842 0.091735664 -0.14365484 -0.036966088 -185.206 0 196500 -185.206 -185.206 -0.26808235 -0.10846755 -0.33941231 -0.35636717 -185.206 0 196600 -185.206 -185.206 0.011086197 0.066435832 -0.019483398 -0.013693843 -185.206 0 196700 -185.206 -185.206 -0.00079978192 -0.0037012816 0.010311386 -0.0090094506 -185.206 0 196800 -185.206 -185.206 -0.0046156283 -0.0069574289 0.020069211 -0.026958667 -185.206 0 196900 -185.206 -185.206 0.00029452818 -0.032964707 0.013540174 0.020308117 -185.206 0 197000 -185.206 -185.206 9.9166793e-05 0.0001340246 8.8209649e-05 7.5266129e-05 -185.206 0 197100 -185.206 -185.206 3.932641e-07 2.1903802e-06 -8.3729489e-07 -1.7329297e-07 -185.206 0 197166 -185.206 -185.206 5.7126899e-06 6.9671387e-06 5.4148003e-06 4.7561306e-06 -185.206 0 Loop time of 18.9326 on 1 procs for 1326 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.20294168 -185.205998275 -185.205998275 Force two-norm initial, final = 0.626179 4.19042e-08 Force max component initial, final = 0.598413 2.90808e-08 Final line search alpha, max atom move = 1 2.90808e-08 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.597 | 15.597 | 15.597 | 0.0 | 82.38 Neigh | 1.8816 | 1.8816 | 1.8816 | 0.0 | 9.94 Comm | 0.42089 | 0.42089 | 0.42089 | 0.0 | 2.22 Output | 0.020834 | 0.020834 | 0.020834 | 0.0 | 0.11 Modify | 0.0027184 | 0.0027184 | 0.0027184 | 0.0 | 0.01 Other | | 1.01 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 464 Dangerous builds = 348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197166 -185.27658 -185.27658 -34.532723 34.059408 3.8259027 -141.48348 -185.27658 0 197200 -185.27918 -185.27918 -2.511433 2.1094588 -4.0472271 -5.5965307 -185.27918 0 197300 -185.27951 -185.27951 -5.047425 -6.0005108 0.68018959 -9.8219539 -185.27951 0 197400 -185.27962 -185.27962 5.2227752 4.2969044 8.5389391 2.832482 -185.27962 0 197500 -185.27966 -185.27966 2.0447295 1.1904267 1.3364105 3.6073512 -185.27966 0 197600 -185.27967 -185.27967 -0.048219435 -0.12141556 0.01969234 -0.042935083 -185.27967 0 197700 -185.27967 -185.27967 0.012920842 0.0030801403 0.0048043877 0.030877998 -185.27967 0 197800 -185.27967 -185.27967 0.013519953 0.040240347 0.031383898 -0.031064387 -185.27967 0 197900 -185.27967 -185.27967 1.7665256e-06 -2.3107514e-05 3.8321015e-05 -9.9139247e-06 -185.27967 0 197903 -185.27967 -185.27967 -1.6227684e-05 -2.5884499e-06 2.2520696e-06 -4.8346672e-05 -185.27967 0 Loop time of 11.8573 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.276581968 -185.279671168 -185.279671168 Force two-norm initial, final = 0.616703 1.56333e-06 Force max component initial, final = 0.590681 3.55733e-07 Final line search alpha, max atom move = 1 3.55733e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5052 | 8.5052 | 8.5052 | 0.0 | 71.73 Neigh | 2.3623 | 2.3623 | 2.3623 | 0.0 | 19.92 Comm | 0.4241 | 0.4241 | 0.4241 | 0.0 | 3.58 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0015445 | 0.0015445 | 0.0015445 | 0.0 | 0.01 Other | | 0.5638 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22485 ave 22485 max 22485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22485 Ave neighs/atom = 193.836 Neighbor list builds = 542 Dangerous builds = 463 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197903 -185.35201 -185.35201 -16.819386 42.520962 31.403573 -124.38269 -185.35201 0 198000 -185.35462 -185.35462 -8.70856 -9.2088325 -7.8327708 -9.0840766 -185.35462 0 198100 -185.35471 -185.35471 2.0218878 0.43276607 1.8096822 3.8232152 -185.35471 0 198200 -185.35474 -185.35474 0.22676752 0.24445977 0.23279191 0.2030509 -185.35474 0 198300 -185.35474 -185.35474 0.021563092 0.25268711 -0.020783449 -0.16721438 -185.35474 0 198400 -185.35474 -185.35474 -0.25256911 -0.42448925 -0.10794526 -0.22527282 -185.35474 0 198500 -185.35474 -185.35474 -0.042477958 -0.050367399 -0.07875986 0.0016933839 -185.35474 0 198600 -185.35474 -185.35474 -0.011597099 -0.020822324 -0.004604964 -0.0093640084 -185.35474 0 198682 -185.35474 -185.35474 -0.0016616699 0.0051544839 -0.0090493062 -0.0010901875 -185.35474 0 Loop time of 11.149 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 = -185.35200712 -185.354739649 -185.354739649 Force two-norm initial, final = 0.573155 4.37386e-05 Force max component initial, final = 0.519077 3.77554e-05 Final line search alpha, max atom move = 1 3.77554e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4459 | 8.4459 | 8.4459 | 0.0 | 75.76 Neigh | 1.5391 | 1.5391 | 1.5391 | 0.0 | 13.80 Comm | 0.50773 | 0.50773 | 0.50773 | 0.0 | 4.55 Output | 0.016611 | 0.016611 | 0.016611 | 0.0 | 0.15 Modify | 0.017874 | 0.017874 | 0.017874 | 0.0 | 0.16 Other | | 0.6217 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 293 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198682 -185.42481 -185.42481 -17.991379 34.201015 33.330092 -121.50524 -185.42481 0 198700 -185.4267 -185.4267 24.613633 31.983114 29.214539 12.643246 -185.4267 0 198800 -185.42718 -185.42718 3.6532033 0.57128932 1.887964 8.5003567 -185.42718 0 198900 -185.4273 -185.4273 -3.1018048 -0.061460095 -1.1936202 -8.0503342 -185.4273 0 199000 -185.42735 -185.42735 0.50826858 0.24171728 0.72326343 0.55982503 -185.42735 0 199100 -185.42735 -185.42735 -0.0095527939 -0.019174268 0.059398381 -0.068882495 -185.42735 0 199200 -185.42735 -185.42735 0.012590334 -0.0061567832 -0.0058547259 0.04978251 -185.42735 0 199300 -185.42735 -185.42735 -0.0064531096 -0.014993992 -0.039666409 0.035301071 -185.42735 0 199400 -185.42735 -185.42735 0.00087707073 0.0017628572 0.0034883735 -0.0026200184 -185.42735 0 199500 -185.42735 -185.42735 5.1058424e-05 -4.9881738e-06 -0.000170646 0.00032880945 -185.42735 0 199600 -185.42735 -185.42735 -3.854925e-06 7.9173152e-06 -1.1736448e-05 -7.7456422e-06 -185.42735 0 199616 -185.42735 -185.42735 -2.791481e-06 5.7151695e-06 1.4744799e-05 -2.8834411e-05 -185.42735 0 Loop time of 13.5643 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.424806165 -185.4273507 -185.4273507 Force two-norm initial, final = 0.553463 1.3755e-07 Force max component initial, final = 0.506954 1.20339e-07 Final line search alpha, max atom move = 1 1.20339e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.785 | 10.785 | 10.785 | 0.0 | 79.51 Neigh | 1.651 | 1.651 | 1.651 | 0.0 | 12.17 Comm | 0.33503 | 0.33503 | 0.33503 | 0.0 | 2.47 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 0.01 Other | | 0.7914 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 403 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199616 -185.49164 -185.49164 -20.042724 18.016716 31.873599 -110.01849 -185.49164 0 199700 -185.49368 -185.49368 1.1162408 3.7644917 1.9914475 -2.4072168 -185.49368 0 199800 -185.49374 -185.49374 3.0705806 3.6621962 4.1903288 1.3592167 -185.49374 0 199900 -185.49379 -185.49379 1.7714858 2.4423279 2.4451554 0.42697411 -185.49379 0 200000 -185.4938 -185.4938 -0.557734 -0.54889607 -0.71091476 -0.41339118 -185.4938 0 200100 -185.4938 -185.4938 -0.083418003 -0.062322812 -0.085790675 -0.10214052 -185.4938 0 200200 -185.4938 -185.4938 0.00044992023 -0.001117481 -0.00097365162 0.0034408933 -185.4938 0 200300 -185.4938 -185.4938 -2.2694558e-05 -0.0037779835 0.001954029 0.0017558708 -185.4938 0 200400 -185.4938 -185.4938 -5.5330003e-08 3.3163475e-06 -2.913506e-06 -5.6883148e-07 -185.4938 0 200500 -185.4938 -185.4938 9.659994e-07 3.3688696e-07 2.1086009e-06 4.5251037e-07 -185.4938 0 200600 -185.4938 -185.4938 4.6889474e-07 -6.0320371e-07 1.4670152e-06 5.428727e-07 -185.4938 0 200700 -185.4938 -185.4938 -9.1160339e-08 2.9183003e-08 -1.0580224e-07 -1.9686179e-07 -185.4938 0 200800 -185.4938 -185.4938 1.2106482e-09 8.0616445e-10 1.2538332e-09 1.5719468e-09 -185.4938 0 200900 -185.4938 -185.4938 2.6506644e-09 5.7805894e-09 8.3653496e-10 1.3348689e-09 -185.4938 0 200995 -185.4938 -185.4938 1.3712182e-09 -1.4861396e-09 3.0533141e-09 2.54648e-09 -185.4938 0 Loop time of 19.8651 on 1 procs for 1379 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.4916415 -185.493798748 -185.493798748 Force two-norm initial, final = 0.491915 1.82834e-11 Force max component initial, final = 0.458925 1.27325e-11 Final line search alpha, max atom move = 1 1.27325e-11 Iterations, force evaluations = 1379 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.561 | 15.561 | 15.561 | 0.0 | 78.33 Neigh | 2.2438 | 2.2438 | 2.2438 | 0.0 | 11.30 Comm | 0.66963 | 0.66963 | 0.66963 | 0.0 | 3.37 Output | 0.037226 | 0.037226 | 0.037226 | 0.0 | 0.19 Modify | 0.043603 | 0.043603 | 0.043603 | 0.0 | 0.22 Other | | 1.31 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 548 Dangerous builds = 472 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200995 -185.54858 -185.54858 -16.777155 3.0850299 37.909398 -91.325892 -185.54858 0 201000 -185.5495 -185.5495 -12.643488 -20.37512 28.946387 -46.50173 -185.5495 0 201100 -185.55008 -185.55008 1.6052246 6.1828521 0.78598429 -2.1531626 -185.55008 0 201200 -185.5501 -185.5501 -0.011034836 0.10108846 -0.050964828 -0.083228142 -185.5501 0 201300 -185.5501 -185.5501 0.066996469 0.074566129 0.091656298 0.03476698 -185.5501 0 201400 -185.5501 -185.5501 0.0010624387 0.0010287043 0.0012440692 0.00091454251 -185.5501 0 201500 -185.5501 -185.5501 2.3246616e-07 -2.365234e-06 -2.8679859e-06 5.9306184e-06 -185.5501 0 201524 -185.5501 -185.5501 -5.5406839e-09 1.3822324e-08 -3.0063144e-09 -2.7438062e-08 -185.5501 0 Loop time of 7.18472 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.548584021 -185.550104082 -185.550104082 Force two-norm initial, final = 0.419436 3.64989e-09 Force max component initial, final = 0.380864 8.71512e-10 Final line search alpha, max atom move = 0.5 4.35756e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1064 | 6.1064 | 6.1064 | 0.0 | 84.99 Neigh | 0.43722 | 0.43722 | 0.43722 | 0.0 | 6.09 Comm | 0.15302 | 0.15302 | 0.15302 | 0.0 | 2.13 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.02 Other | | 0.4867 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201524 -185.59176 -185.59176 -14.245399 -10.202985 38.727036 -71.260249 -185.59176 0 201600 -185.59266 -185.59266 -2.7104495 -0.035432666 -5.4635628 -2.632353 -185.59266 0 201700 -185.59268 -185.59268 -0.06117543 -0.37552734 -0.12297287 0.31497392 -185.59268 0 201800 -185.59268 -185.59268 0.04567691 0.036776768 0.076718369 0.023535593 -185.59268 0 201900 -185.59268 -185.59268 -0.039769933 0.10778692 -0.0058179189 -0.2212788 -185.59268 0 202000 -185.59269 -185.59269 -0.015527607 0.089206321 0.020885372 -0.15667451 -185.59269 0 202100 -185.59269 -185.59269 -0.025330332 -0.033518053 0.025680184 -0.068153127 -185.59269 0 202200 -185.59269 -185.59269 -0.048210869 -0.01722418 0.012453341 -0.13986177 -185.59269 0 202300 -185.59269 -185.59269 0.023694182 0.019031001 0.023703409 0.028348135 -185.59269 0 202400 -185.59269 -185.59269 0.00064957439 -0.00024488541 -9.1651433e-05 0.00228526 -185.59269 0 202500 -185.59269 -185.59269 0.0031346023 0.00317467 0.0036207439 0.0026083928 -185.59269 0 202600 -185.59269 -185.59269 5.6548679e-07 -3.598559e-06 3.1371489e-05 -2.607647e-05 -185.59269 0 202634 -185.59269 -185.59269 -0.00047926731 -0.00051823748 -0.0004994319 -0.00042013256 -185.59269 0 Loop time of 14.3991 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.591764759 -185.592685404 -185.592685404 Force two-norm initial, final = 0.345683 3.60991e-06 Force max component initial, final = 0.297136 2.16071e-06 Final line search alpha, max atom move = 1 2.16071e-06 Iterations, force evaluations = 1110 2219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.58 | 12.58 | 12.58 | 0.0 | 87.37 Neigh | 0.35312 | 0.35312 | 0.35312 | 0.0 | 2.45 Comm | 0.43917 | 0.43917 | 0.43917 | 0.0 | 3.05 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.043034 | 0.043034 | 0.043034 | 0.0 | 0.30 Other | | 0.9832 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 202634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202634 -185.61926 -185.61926 -9.0628755 -25.767099 43.563341 -44.984868 -185.61926 0 202700 -185.61964 -185.61964 -0.44823459 -0.71245432 -3.1498664 2.517617 -185.61964 0 202800 -185.61965 -185.61965 0.7143386 -0.059180993 0.18687777 2.015319 -185.61965 0 202900 -185.61966 -185.61966 0.27050348 0.14166624 0.78581951 -0.11597533 -185.61966 0 203000 -185.61966 -185.61966 0.15439911 0.088372873 0.13616451 0.23865996 -185.61966 0 203100 -185.61966 -185.61966 -0.039330643 -0.018489034 -0.053697095 -0.045805801 -185.61966 0 203200 -185.61966 -185.61966 -0.0021091275 -0.002304651 -0.0015075351 -0.0025151962 -185.61966 0 203204 -185.61966 -185.61966 0.00042793552 0.0018063245 -0.00026082283 -0.00026169515 -185.61966 0 Loop time of 8.3445 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.619257365 -185.619658518 -185.619658518 Force two-norm initial, final = 0.284722 8.46319e-06 Force max component initial, final = 0.187551 7.53145e-06 Final line search alpha, max atom move = 1 7.53145e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6592 | 6.6592 | 6.6592 | 0.0 | 79.80 Neigh | 0.9484 | 0.9484 | 0.9484 | 0.0 | 11.37 Comm | 0.33968 | 0.33968 | 0.33968 | 0.0 | 4.07 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.01 Other | | 0.3959 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 Neighbor list builds = 244 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203204 -185.63074 -185.63074 -3.7817063 -39.756568 47.032406 -18.620956 -185.63074 0 203300 -185.63086 -185.63086 0.16058801 0.57351385 -0.084276331 -0.0074734898 -185.63086 0 203400 -185.63086 -185.63086 0.023176611 0.015343473 -0.0052756147 0.059461974 -185.63086 0 203500 -185.63086 -185.63086 -0.0027669285 -0.017655813 -0.003207407 0.012562434 -185.63086 0 203600 -185.63086 -185.63086 0.0032514534 0.0036508767 0.0030117406 0.003091743 -185.63086 0 203700 -185.63086 -185.63086 6.7685171e-06 2.3158704e-06 3.3259741e-06 1.4663707e-05 -185.63086 0 203800 -185.63086 -185.63086 2.3222717e-08 -3.7929082e-08 7.9359608e-08 2.8237625e-08 -185.63086 0 203900 -185.63086 -185.63086 8.7988903e-10 1.8440223e-09 -1.7212293e-10 9.6776777e-10 -185.63086 0 203903 -185.63086 -185.63086 -3.5887338e-09 -3.1475913e-09 -2.4553285e-09 -5.1632816e-09 -185.63086 0 Loop time of 8.86833 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.630742211 -185.630863317 -185.630863317 Force two-norm initial, final = 0.268709 2.78062e-11 Force max component initial, final = 0.196072 2.15261e-11 Final line search alpha, max atom move = 1 2.15261e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1128 | 8.1128 | 8.1128 | 0.0 | 91.48 Neigh | 0.08399 | 0.08399 | 0.08399 | 0.0 | 0.95 Comm | 0.115 | 0.115 | 0.115 | 0.0 | 1.30 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.02 Other | | 0.5549 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203903 -185.62806 -185.62806 -3.2003461 -59.138189 48.65088 0.88627119 -185.62806 0 204000 -185.62814 -185.62814 -0.060462944 0.0099747145 -0.055563077 -0.13580047 -185.62814 0 204100 -185.62814 -185.62814 -0.0040000291 -0.010242071 -0.0098258061 0.0080677896 -185.62814 0 204174 -185.62814 -185.62814 -0.0011391891 -3.8643982e-05 0.00017441541 -0.0035533388 -185.62814 0 Loop time of 3.37112 on 1 procs for 271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.628056135 -185.628139222 -185.628139222 Force two-norm initial, final = 0.319303 1.93136e-05 Force max component initial, final = 0.246531 1.48124e-05 Final line search alpha, max atom move = 1 1.48124e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1621 | 3.1621 | 3.1621 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029846 | 0.029846 | 0.029846 | 0.0 | 0.89 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.016832 | 0.016832 | 0.016832 | 0.0 | 0.50 Other | | 0.1622 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204174 -185.60994 -185.60994 6.1186032 -0.82995647 -11.55111 30.736876 -185.60994 0 204200 -185.61009 -185.61009 0.1201191 0.4280425 -2.2632921 2.1956069 -185.61009 0 204300 -185.61011 -185.61011 -0.11739729 -0.45376124 0.14782996 -0.046260583 -185.61011 0 204400 -185.61011 -185.61011 -0.178011 -0.64436028 0.067773435 0.042553861 -185.61011 0 204500 -185.61011 -185.61011 0.13013605 0.30151445 0.07310764 0.015786047 -185.61011 0 204600 -185.61011 -185.61011 0.00043310658 0.00030014133 0.0044946859 -0.0034955075 -185.61011 0 204700 -185.61011 -185.61011 -0.0081021178 -0.00060617509 -0.010046348 -0.01365383 -185.61011 0 204800 -185.61011 -185.61011 -0.0018655081 -0.0014497941 -0.0035099332 -0.00063679701 -185.61011 0 204863 -185.61011 -185.61011 -0.00026709997 -0.00021838603 -0.00044531242 -0.00013760147 -185.61011 0 Loop time of 8.91773 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.609942704 -185.610111862 -185.610111862 Force two-norm initial, final = 0.139217 2.47001e-06 Force max component initial, final = 0.12813 1.85657e-06 Final line search alpha, max atom move = 1 1.85657e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7224 | 7.7224 | 7.7224 | 0.0 | 86.60 Neigh | 0.23755 | 0.23755 | 0.23755 | 0.0 | 2.66 Comm | 0.22642 | 0.22642 | 0.22642 | 0.0 | 2.54 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.02 Other | | 0.7297 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204863 -185.59264 -185.59264 1.6684619 -65.789714 44.806427 25.988672 -185.59264 0 204900 -185.59285 -185.59285 -0.0692033 -2.8324697 -2.2014103 4.8262701 -185.59285 0 205000 -185.59286 -185.59286 -0.038797534 0.018651549 -0.018469528 -0.11657462 -185.59286 0 205100 -185.59286 -185.59286 -0.18172487 -0.38885117 -0.11742207 -0.038901359 -185.59286 0 205200 -185.59286 -185.59286 -0.034859751 0.085711635 -0.097416289 -0.0928746 -185.59286 0 205300 -185.59286 -185.59286 -0.00024274869 0.00021332144 0.0010075728 -0.0019491403 -185.59286 0 205312 -185.59286 -185.59286 0.0024186775 0.0042539288 0.0028641618 0.00013794206 -185.59286 0 Loop time of 5.89577 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.592637668 -185.592864558 -185.592864558 Force two-norm initial, final = 0.349915 3.11405e-05 Force max component initial, final = 0.274267 1.77413e-05 Final line search alpha, max atom move = 1 1.77413e-05 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2181 | 5.2181 | 5.2181 | 0.0 | 88.51 Neigh | 0.27778 | 0.27778 | 0.27778 | 0.0 | 4.71 Comm | 0.083241 | 0.083241 | 0.083241 | 0.0 | 1.41 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.02 Other | | 0.3156 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 205312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205312 -185.56813 -185.56813 8.2696905 -60.106544 42.554438 42.361178 -185.56813 0 205400 -185.56849 -185.56849 -0.599047 1.1930502 -0.60482856 -2.3853626 -185.56849 0 205500 -185.5685 -185.5685 -0.2801584 -0.026397931 -0.034929552 -0.7791477 -185.5685 0 205600 -185.5685 -185.5685 -0.032621868 -0.11287808 0.010581794 0.0044306794 -185.5685 0 205700 -185.5685 -185.5685 -0.021247346 -0.022885256 -0.02718156 -0.013675222 -185.5685 0 205772 -185.5685 -185.5685 0.00036140696 -0.0028583904 -0.0018654193 0.0058080306 -185.5685 0 Loop time of 6.55815 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.568125523 -185.568502816 -185.568502816 Force two-norm initial, final = 0.355871 4.35773e-05 Force max component initial, final = 0.250578 2.42106e-05 Final line search alpha, max atom move = 1 2.42106e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0536 | 5.0536 | 5.0536 | 0.0 | 77.06 Neigh | 0.89555 | 0.89555 | 0.89555 | 0.0 | 13.66 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 1.70 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.01 Other | | 0.4963 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 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 : 205772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205772 -185.53997 -185.53997 9.7687128 -57.755019 38.530748 48.530409 -185.53997 0 205800 -185.54037 -185.54037 0.75531557 0.34357992 5.1255777 -3.2032109 -185.54037 0 205900 -185.54042 -185.54042 -0.097090482 -0.23311773 -0.12667193 0.068518212 -185.54042 0 206000 -185.54043 -185.54043 -0.065584785 -0.35954932 0.40326013 -0.24046516 -185.54043 0 206100 -185.54043 -185.54043 -1.0915988e-06 -0.0012254497 0.010162426 -0.0089402512 -185.54043 0 206200 -185.54043 -185.54043 -0.0020959351 0.0052967939 -0.0082649643 -0.003319635 -185.54043 0 206300 -185.54043 -185.54043 -2.0169223e-05 0.00017402006 2.5988527e-05 -0.00026051626 -185.54043 0 206400 -185.54043 -185.54043 -2.1241094e-08 -8.2404087e-09 -2.5770214e-08 -2.9712658e-08 -185.54043 0 206500 -185.54043 -185.54043 8.1841708e-10 -5.6397734e-10 1.7272853e-09 1.2919433e-09 -185.54043 0 206593 -185.54043 -185.54043 -1.1133093e-09 -2.22298e-09 9.7352108e-10 -2.0904689e-09 -185.54043 0 Loop time of 10.6415 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.539974053 -185.54042546 -185.54042546 Force two-norm initial, final = 0.355318 1.37588e-11 Force max component initial, final = 0.240792 9.272e-12 Final line search alpha, max atom move = 1 9.272e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1583 | 9.1583 | 9.1583 | 0.0 | 86.06 Neigh | 0.46185 | 0.46185 | 0.46185 | 0.0 | 4.34 Comm | 0.21863 | 0.21863 | 0.21863 | 0.0 | 2.05 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0016675 | 0.0016675 | 0.0016675 | 0.0 | 0.02 Other | | 0.8007 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206593 -185.51174 -185.51174 14.076742 -48.983037 38.427313 52.78595 -185.51174 0 206600 -185.51205 -185.51205 -1.9594226 4.8012776 -11.509925 0.83038002 -185.51205 0 206700 -185.51219 -185.51219 1.0642086 2.1193718 2.1559308 -1.0826769 -185.51219 0 206800 -185.5122 -185.5122 0.74320865 1.5815537 1.5767266 -0.9286544 -185.5122 0 206900 -185.51221 -185.51221 0.77005643 1.4181371 0.97628675 -0.084254532 -185.51221 0 207000 -185.51221 -185.51221 -0.0018092616 0.0021955336 -0.00056437074 -0.0070589476 -185.51221 0 207100 -185.51221 -185.51221 0.0013035866 0.00060132203 0.0011526126 0.0021568253 -185.51221 0 207200 -185.51221 -185.51221 0.00047616428 0.00066414719 0.00024181752 0.00052252814 -185.51221 0 207254 -185.51221 -185.51221 0.00085021947 0.0013222 0.00014892114 0.0010795373 -185.51221 0 Loop time of 9.75001 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 = -185.51174142 -185.512211216 -185.512211216 Force two-norm initial, final = 0.34263 7.15151e-06 Force max component initial, final = 0.220094 5.51526e-06 Final line search alpha, max atom move = 1 5.51526e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6235 | 7.6235 | 7.6235 | 0.0 | 78.19 Neigh | 1.3066 | 1.3066 | 1.3066 | 0.0 | 13.40 Comm | 0.31081 | 0.31081 | 0.31081 | 0.0 | 3.19 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.017679 | 0.017679 | 0.017679 | 0.0 | 0.18 Other | | 0.4912 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 296 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207254 -185.48687 -185.48687 14.998691 -35.917192 32.783101 48.130163 -185.48687 0 207300 -185.4872 -185.4872 0.98199435 0.065514462 3.2347105 -0.35424194 -185.4872 0 207400 -185.48723 -185.48723 0.60563271 0.77118642 0.8203518 0.22535991 -185.48723 0 207500 -185.48725 -185.48725 0.10508961 0.021398484 -0.26126926 0.55513961 -185.48725 0 207600 -185.48725 -185.48725 0.037157444 0.26607096 0.12962185 -0.28422047 -185.48725 0 207700 -185.48725 -185.48725 0.0095733534 0.0046791715 0.0069655195 0.017075369 -185.48725 0 207800 -185.48725 -185.48725 -0.0010725478 -0.001679695 -0.0081870998 0.0066491512 -185.48725 0 207900 -185.48725 -185.48725 0.012387212 0.0052137703 0.017106106 0.01484176 -185.48725 0 208000 -185.48725 -185.48725 5.5837512e-05 0.0012284761 -0.00060016401 -0.00046079955 -185.48725 0 208100 -185.48725 -185.48725 1.4270694e-05 4.5174729e-06 3.2370404e-05 5.9242047e-06 -185.48725 0 208162 -185.48725 -185.48725 -3.155199e-08 9.0844493e-08 -3.0476306e-08 -1.5502416e-07 -185.48725 0 Loop time of 12.3273 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.486871966 -185.487245988 -185.487245988 Force two-norm initial, final = 0.287534 1.43625e-09 Force max component initial, final = 0.200706 6.4643e-10 Final line search alpha, max atom move = 0.5 3.23215e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.561 | 10.561 | 10.561 | 0.0 | 85.67 Neigh | 0.71973 | 0.71973 | 0.71973 | 0.0 | 5.84 Comm | 0.2999 | 0.2999 | 0.2999 | 0.0 | 2.43 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0018828 | 0.0018828 | 0.0018828 | 0.0 | 0.02 Other | | 0.7442 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 182 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208162 -185.46823 -185.46823 0.44983268 -45.375087 17.500619 29.223966 -185.46823 0 208200 -185.46839 -185.46839 -0.044324831 2.1432363 -0.63577707 -1.6404337 -185.46839 0 208300 -185.4684 -185.4684 -1.6450979 -2.6165822 -1.7202195 -0.59849184 -185.4684 0 208400 -185.46841 -185.46841 -0.61096355 -0.96273333 -0.95526388 0.085106567 -185.46841 0 208500 -185.46841 -185.46841 0.17666589 0.037719213 0.3566138 0.13566466 -185.46841 0 208600 -185.46841 -185.46841 0.028464308 0.011816301 0.017070272 0.056506352 -185.46841 0 208700 -185.46841 -185.46841 -0.033022576 -0.10665288 -0.025358142 0.032943297 -185.46841 0 208800 -185.46841 -185.46841 0.019201297 -0.00099858021 0.0061357821 0.052466688 -185.46841 0 208900 -185.46841 -185.46841 -0.0054665778 0.012942183 -0.020403209 -0.0089387071 -185.46841 0 209000 -185.46841 -185.46841 -8.5031222e-05 -0.00019323543 -0.00016016413 9.8305886e-05 -185.46841 0 209054 -185.46841 -185.46841 -9.1020314e-05 -0.00027449915 4.7773787e-05 -4.6335578e-05 -185.46841 0 Loop time of 12.2701 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.468225584 -185.468414141 -185.468414141 Force two-norm initial, final = 0.237971 1.18103e-06 Force max component initial, final = 0.189242 1.14511e-06 Final line search alpha, max atom move = 1 1.14511e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.212 | 10.212 | 10.212 | 0.0 | 83.23 Neigh | 1.0302 | 1.0302 | 1.0302 | 0.0 | 8.40 Comm | 0.3988 | 0.3988 | 0.3988 | 0.0 | 3.25 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 0.01 Other | | 0.6269 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 218 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 : 209054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209054 -185.45705 -185.45705 9.8302897 -8.7932225 12.01342 26.270672 -185.45705 0 209100 -185.45713 -185.45713 2.5158046 3.5281058 -0.81667417 4.8359822 -185.45713 0 209200 -185.45714 -185.45714 -0.15645407 0.19498003 -0.23116507 -0.43317716 -185.45714 0 209300 -185.45714 -185.45714 -0.11386366 -0.10694197 -0.31501242 0.080363391 -185.45714 0 209400 -185.45714 -185.45714 0.00010977545 -0.038173751 -0.18384533 0.22234841 -185.45714 0 209500 -185.45714 -185.45714 -0.027601402 0.03539551 -0.19769307 0.079493352 -185.45714 0 209600 -185.45714 -185.45714 -0.014367519 -0.030715554 -0.00071275136 -0.011674251 -185.45714 0 209700 -185.45714 -185.45714 -0.0017687255 -0.00059205804 -0.0027668133 -0.0019473053 -185.45714 0 209800 -185.45714 -185.45714 0.00014329712 0.00018459407 0.00017936988 6.5927392e-05 -185.45714 0 209900 -185.45714 -185.45714 5.0446188e-06 6.4570565e-06 4.7984866e-06 3.8783134e-06 -185.45714 0 210000 -185.45714 -185.45714 5.4261532e-06 6.9602379e-06 5.0081759e-07 8.8174042e-06 -185.45714 0 210075 -185.45714 -185.45714 -2.5589297e-07 -2.4781927e-07 -2.1048422e-07 -3.0937541e-07 -185.45714 0 Loop time of 13.0286 on 1 procs for 1021 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.457046235 -185.457141792 -185.457141792 Force two-norm initial, final = 0.127226 2.25131e-09 Force max component initial, final = 0.10957 1.29033e-09 Final line search alpha, max atom move = 1 1.29033e-09 Iterations, force evaluations = 1021 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.619 | 11.619 | 11.619 | 0.0 | 89.18 Neigh | 0.25101 | 0.25101 | 0.25101 | 0.0 | 1.93 Comm | 0.32476 | 0.32476 | 0.32476 | 0.0 | 2.49 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0021236 | 0.0021236 | 0.0021236 | 0.0 | 0.02 Other | | 0.8317 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 210075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210075 -185.45364 -185.45364 3.06801 -1.9699131 2.4221086 8.7518347 -185.45364 0 210100 -185.45366 -185.45366 -1.3608649 1.2714734 -4.5966959 -0.75737213 -185.45366 0 210200 -185.45366 -185.45366 0.24125847 0.2949384 0.40923479 0.019602216 -185.45366 0 210300 -185.45366 -185.45366 -0.033036078 0.0042175803 -0.096444211 -0.0068816043 -185.45366 0 210400 -185.45366 -185.45366 -0.038387459 -0.010682517 -0.075740124 -0.028739736 -185.45366 0 210500 -185.45366 -185.45366 0.22227606 0.25543274 0.17892436 0.23247109 -185.45366 0 210600 -185.45366 -185.45366 -0.0006392609 -0.0045966507 0.008115074 -0.005436206 -185.45366 0 210700 -185.45366 -185.45366 -3.1733237e-05 -6.8730893e-05 5.9926029e-05 -8.6394847e-05 -185.45366 0 210800 -185.45366 -185.45366 -2.7823157e-05 -3.1170193e-05 -2.394149e-05 -2.8357788e-05 -185.45366 0 210900 -185.45366 -185.45366 1.6678797e-08 -4.652991e-09 5.2528547e-08 2.1608341e-09 -185.45366 0 210986 -185.45366 -185.45366 2.3417475e-08 2.3643821e-08 1.6279787e-09 4.4980625e-08 -185.45366 0 Loop time of 11.5342 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 = -185.453636189 -185.453661724 -185.453661724 Force two-norm initial, final = 0.039637 2.12278e-10 Force max component initial, final = 0.0365053 1.8762e-10 Final line search alpha, max atom move = 1 1.8762e-10 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.101 | 10.101 | 10.101 | 0.0 | 87.58 Neigh | 0.20188 | 0.20188 | 0.20188 | 0.0 | 1.75 Comm | 0.36592 | 0.36592 | 0.36592 | 0.0 | 3.17 Output | 0.020692 | 0.020692 | 0.020692 | 0.0 | 0.18 Modify | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 0.02 Other | | 0.8425 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210986 -185.45775 -185.45775 -7.5257635 -5.6709551 -6.7778082 -10.128527 -185.45775 0 211000 -185.45776 -185.45776 -0.3179318 -0.012878403 0.015272978 -0.95618996 -185.45776 0 211100 -185.45777 -185.45777 -0.13713981 -0.26843831 -0.038557897 -0.10442323 -185.45777 0 211200 -185.45777 -185.45777 0.0068866884 -0.011549667 0.031366514 0.00084321824 -185.45777 0 211216 -185.45777 -185.45777 0.0002847206 0.0023184137 0.0039241839 -0.0053884358 -185.45777 0 Loop time of 2.96896 on 1 procs for 230 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.457752331 -185.457768496 -185.457768496 Force two-norm initial, final = 0.0565518 4.26029e-05 Force max component initial, final = 0.0422488 2.24758e-05 Final line search alpha, max atom move = 1 2.24758e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6182 | 2.6182 | 2.6182 | 0.0 | 88.19 Neigh | 0.087182 | 0.087182 | 0.087182 | 0.0 | 2.94 Comm | 0.065969 | 0.065969 | 0.065969 | 0.0 | 2.22 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.02 Other | | 0.1971 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 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 : 211216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211216 -185.47004 -185.47004 -6.4127739 12.721884 -11.846602 -20.113603 -185.47004 0 211300 -185.47012 -185.47012 -0.060249024 -0.00063127402 -0.041475366 -0.13864043 -185.47012 0 211400 -185.47012 -185.47012 -0.016604462 -0.15415535 -0.079472049 0.18381402 -185.47012 0 211500 -185.47012 -185.47012 -0.00087353169 -0.0022672437 0.0042705353 -0.0046238867 -185.47012 0 211600 -185.47012 -185.47012 -0.00046207545 -0.00054400697 -0.000224522 -0.00061769737 -185.47012 0 211700 -185.47012 -185.47012 3.2500357e-07 2.6611036e-07 3.393598e-07 3.6954055e-07 -185.47012 0 211800 -185.47012 -185.47012 -6.0498533e-09 8.7081458e-09 -2.2321827e-08 -4.5358784e-09 -185.47012 0 211838 -185.47012 -185.47012 -5.8345544e-10 -9.6909557e-10 -8.8385887e-10 1.0258812e-10 -185.47012 0 Loop time of 7.96569 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.470042909 -185.470118601 -185.470118601 Force two-norm initial, final = 0.112165 8.49463e-12 Force max component initial, final = 0.0838938 4.04158e-12 Final line search alpha, max atom move = 1 4.04158e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0549 | 7.0549 | 7.0549 | 0.0 | 88.57 Neigh | 0.14347 | 0.14347 | 0.14347 | 0.0 | 1.80 Comm | 0.20911 | 0.20911 | 0.20911 | 0.0 | 2.63 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.02 Other | | 0.5567 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211838 -185.4888 -185.4888 -6.4588375 34.881983 -19.017839 -35.240656 -185.4888 0 211900 -185.48901 -185.48901 1.1317735 0.83986752 1.4536475 1.1018056 -185.48901 0 212000 -185.48903 -185.48903 -0.0066362807 0.62543719 -0.95209409 0.30674806 -185.48903 0 212100 -185.48903 -185.48903 -0.21637746 -0.3185612 0.046519451 -0.37709063 -185.48903 0 212200 -185.48903 -185.48903 -0.036847999 -0.052143704 -0.047533227 -0.010867065 -185.48903 0 212300 -185.48903 -185.48903 -0.0078447972 -0.0034918713 -0.0087755435 -0.011266977 -185.48903 0 212400 -185.48903 -185.48903 -0.0017073435 -0.0025513587 0.0020587738 -0.0046294456 -185.48903 0 212450 -185.48903 -185.48903 0.00026035549 -0.00058781449 -0.0011105685 0.0024794495 -185.48903 0 Loop time of 8.22213 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 = -185.488803032 -185.489033754 -185.489033754 Force two-norm initial, final = 0.223089 1.44085e-05 Force max component initial, final = 0.14698 1.0342e-05 Final line search alpha, max atom move = 1 1.0342e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0416 | 7.0416 | 7.0416 | 0.0 | 85.64 Neigh | 0.60057 | 0.60057 | 0.60057 | 0.0 | 7.30 Comm | 0.22999 | 0.22999 | 0.22999 | 0.0 | 2.80 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.01 Other | | 0.3486 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 101 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212450 -185.51378 -185.51378 1.4239135 45.048748 -26.889065 -13.887942 -185.51378 0 212500 -185.51399 -185.51399 -0.17670058 -0.19617907 -0.16139452 -0.17252816 -185.51399 0 212600 -185.51399 -185.51399 0.068693218 0.046132014 0.050738071 0.10920957 -185.51399 0 212700 -185.51399 -185.51399 0.00091640835 -0.013408471 0.010521209 0.0056364865 -185.51399 0 212800 -185.51399 -185.51399 0.0013540837 0.0035583614 0.00054304668 -3.9157122e-05 -185.51399 0 212900 -185.51399 -185.51399 5.3001569e-06 -2.2678465e-07 -5.7027042e-06 2.182996e-05 -185.51399 0 212982 -185.51399 -185.51399 3.9855792e-08 2.6516602e-08 4.4984731e-08 4.8066043e-08 -185.51399 0 Loop time of 6.81469 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.513775306 -185.513987306 -185.513987306 Force two-norm initial, final = 0.228479 1.73383e-09 Force max component initial, final = 0.18787 3.64789e-10 Final line search alpha, max atom move = 1 3.64789e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1614 | 6.1614 | 6.1614 | 0.0 | 90.41 Neigh | 0.075638 | 0.075638 | 0.075638 | 0.0 | 1.11 Comm | 0.12667 | 0.12667 | 0.12667 | 0.0 | 1.86 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.02 Other | | 0.4497 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212982 -185.54174 -185.54174 -9.7495168 49.52607 -32.306893 -46.467727 -185.54174 0 213000 -185.54207 -185.54207 7.1878449 15.494298 9.8260307 -3.7567938 -185.54207 0 213100 -185.54215 -185.54215 -0.05804749 0.75584214 -2.8487721 1.9187875 -185.54215 0 213200 -185.54215 -185.54215 -0.51973684 0.63112322 -0.71100439 -1.4793293 -185.54215 0 213300 -185.54215 -185.54215 -0.34719347 -0.26552363 -0.33504963 -0.44100714 -185.54215 0 213400 -185.54215 -185.54215 0.016737155 -0.011541521 -0.021705282 0.083458266 -185.54215 0 213500 -185.54215 -185.54215 0.00052544813 0.0003399574 0.00056924184 0.00066714514 -185.54215 0 213600 -185.54215 -185.54215 2.0278355e-06 -1.1783553e-05 2.2503919e-06 1.5616668e-05 -185.54215 0 213629 -185.54215 -185.54215 -2.0075644e-05 -0.00017727007 8.3674157e-05 3.3368985e-05 -185.54215 0 Loop time of 8.66762 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 = -185.541741705 -185.5421518 -185.5421518 Force two-norm initial, final = 0.31584 8.31582e-07 Force max component initial, final = 0.206543 7.39005e-07 Final line search alpha, max atom move = 1 7.39005e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4497 | 7.4497 | 7.4497 | 0.0 | 85.95 Neigh | 0.37528 | 0.37528 | 0.37528 | 0.0 | 4.33 Comm | 0.17839 | 0.17839 | 0.17839 | 0.0 | 2.06 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.01 Other | | 0.6627 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 105 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 : 213629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213629 -185.56972 -185.56972 -3.3929669 59.650255 -37.165539 -32.663617 -185.56972 0 213700 -185.57008 -185.57008 -0.88595348 -0.66510227 -1.1185862 -0.87417195 -185.57008 0 213800 -185.57008 -185.57008 -0.2201024 -0.27259907 0.3518347 -0.73954283 -185.57008 0 213900 -185.57008 -185.57008 -0.022080763 -0.14978846 -0.12035596 0.20390213 -185.57008 0 214000 -185.57008 -185.57008 0.039270796 -0.25445301 0.045012071 0.32725332 -185.57008 0 214100 -185.57008 -185.57008 -0.0025291435 -0.011441947 -0.0031709924 0.0070255087 -185.57008 0 214200 -185.57008 -185.57008 0.00020554669 0.00044306926 0.00073727172 -0.0005637009 -185.57008 0 214300 -185.57008 -185.57008 -5.1327196e-05 -6.3497235e-05 -0.00062398882 0.00053350447 -185.57008 0 214400 -185.57008 -185.57008 5.4072595e-05 4.7580347e-05 6.134053e-05 5.3296908e-05 -185.57008 0 214434 -185.57008 -185.57008 -3.5378738e-08 -9.9994689e-08 3.4868319e-08 -4.1009844e-08 -185.57008 0 Loop time of 10.4021 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.569716032 -185.570084875 -185.570084875 Force two-norm initial, final = 0.325227 4.80689e-10 Force max component initial, final = 0.248743 4.1682e-10 Final line search alpha, max atom move = 1 4.1682e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1072 | 9.1072 | 9.1072 | 0.0 | 87.55 Neigh | 0.24422 | 0.24422 | 0.24422 | 0.0 | 2.35 Comm | 0.33844 | 0.33844 | 0.33844 | 0.0 | 3.25 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.02 Other | | 0.7103 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 214434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214434 -185.59435 -185.59435 -8.254373 58.021391 -41.464524 -41.319987 -185.59435 0 214500 -185.5947 -185.5947 -3.7924241 -0.90140484 -2.4292358 -8.0466318 -185.5947 0 214600 -185.59472 -185.59472 -0.10015223 -0.17415365 -0.042605485 -0.083697543 -185.59472 0 214700 -185.59472 -185.59472 -0.0084982198 -0.13004913 0.1469575 -0.04240303 -185.59472 0 214800 -185.59472 -185.59472 -0.0026037462 -0.0045568884 -0.00091689233 -0.0023374579 -185.59472 0 214900 -185.59472 -185.59472 0.00044560139 0.00061783453 0.00028844457 0.00043052506 -185.59472 0 214957 -185.59472 -185.59472 -6.7436138e-05 -6.460142e-05 -1.6236485e-05 -0.00012147051 -185.59472 0 Loop time of 6.96508 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.594349348 -185.594716401 -185.594716401 Force two-norm initial, final = 0.345305 6.66136e-07 Force max component initial, final = 0.241942 5.06567e-07 Final line search alpha, max atom move = 1 5.06567e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2013 | 6.2013 | 6.2013 | 0.0 | 89.03 Neigh | 0.20052 | 0.20052 | 0.20052 | 0.0 | 2.88 Comm | 0.12549 | 0.12549 | 0.12549 | 0.0 | 1.80 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.02 Other | | 0.4365 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 80 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214957 -185.61191 -185.61191 -5.6989175 56.538278 -44.060143 -29.574888 -185.61191 0 215000 -185.61213 -185.61213 -1.0342886 -0.23620591 -0.66719304 -2.1994669 -185.61213 0 215100 -185.61214 -185.61214 0.20836651 0.57278175 0.020806401 0.031511385 -185.61214 0 215200 -185.61214 -185.61214 -0.049517131 -0.24878295 0.11561703 -0.015385467 -185.61214 0 215300 -185.61214 -185.61214 -0.14274552 0.049155849 -0.028292849 -0.44909955 -185.61214 0 215400 -185.61214 -185.61214 -0.00022107501 0.0072000143 -0.014572494 0.0067092549 -185.61214 0 215500 -185.61214 -185.61214 0.0076478909 0.011171407 0.0015843104 0.010187955 -185.61214 0 215506 -185.61214 -185.61214 2.14215e-06 -0.00017616787 0.0003152558 -0.00013266148 -185.61214 0 Loop time of 7.32261 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.611909642 -185.612138867 -185.612138867 Force two-norm initial, final = 0.32423 3.92654e-06 Force max component initial, final = 0.235741 1.31479e-06 Final line search alpha, max atom move = 1 1.31479e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5684 | 6.5684 | 6.5684 | 0.0 | 89.70 Neigh | 0.31539 | 0.31539 | 0.31539 | 0.0 | 4.31 Comm | 0.10699 | 0.10699 | 0.10699 | 0.0 | 1.46 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.02 Other | | 0.3305 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22545 ave 22545 max 22545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22545 Ave neighs/atom = 194.353 Neighbor list builds = 82 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 : 215506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215506 -185.61871 -185.61871 -2.0100819 50.755878 -44.969931 -11.816192 -185.61871 0 215600 -185.61881 -185.61881 0.16396318 0.2831297 0.10688221 0.10187764 -185.61881 0 215700 -185.61881 -185.61881 -0.10075266 -0.32467186 -0.24395365 0.26636752 -185.61881 0 215800 -185.61881 -185.61881 -0.088081416 -0.096465258 -0.080685417 -0.087093574 -185.61881 0 215900 -185.61881 -185.61881 0.015052474 -0.17704008 0.14805389 0.074143618 -185.61881 0 216000 -185.61881 -185.61881 0.032566177 0.025552195 0.049138265 0.023008072 -185.61881 0 216100 -185.61881 -185.61881 0.023965021 0.013969387 0.028703944 0.029221734 -185.61881 0 216173 -185.61881 -185.61881 -0.00034792328 0.00053858413 -0.0011661559 -0.00041619803 -185.61881 0 Loop time of 8.49387 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.618712716 -185.61880753 -185.61880753 Force two-norm initial, final = 0.287203 1.21259e-05 Force max component initial, final = 0.21162 4.86348e-06 Final line search alpha, max atom move = 1 4.86348e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.574 | 7.574 | 7.574 | 0.0 | 89.17 Neigh | 0.14073 | 0.14073 | 0.14073 | 0.0 | 1.66 Comm | 0.23518 | 0.23518 | 0.23518 | 0.0 | 2.77 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.017708 | 0.017708 | 0.017708 | 0.0 | 0.21 Other | | 0.526 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 216173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216173 -185.61189 -185.61189 -3.5644036 38.229689 -45.954662 -2.968238 -185.61189 0 216200 -185.61195 -185.61195 -0.094309785 0.002899461 0.031831219 -0.31766004 -185.61195 0 216300 -185.61195 -185.61195 -0.016295778 -0.0555513 -0.0088835651 0.015547531 -185.61195 0 216400 -185.61195 -185.61195 -0.00046169026 -0.00051848376 0.00043509801 -0.001301685 -185.61195 0 216500 -185.61195 -185.61195 -0.00024924124 2.1070729e-05 -0.00012833097 -0.00064046348 -185.61195 0 216529 -185.61195 -185.61195 -2.3761964e-05 -1.4300785e-05 -3.6565659e-05 -2.0419449e-05 -185.61195 0 Loop time of 4.57354 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 = -185.611892051 -185.611953582 -185.611953582 Force two-norm initial, final = 0.249702 1.13078e-06 Force max component initial, final = 0.191598 2.67773e-07 Final line search alpha, max atom move = 1 2.67773e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2181 | 4.2181 | 4.2181 | 0.0 | 92.23 Neigh | 0.050428 | 0.050428 | 0.050428 | 0.0 | 1.10 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 2.92 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.02 Other | | 0.1706 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216529 -185.58951 -185.58951 7.7092105 27.658167 -41.641223 37.110687 -185.58951 0 216600 -185.58978 -185.58978 -0.6893106 -1.1835648 0.3495675 -1.2339345 -185.58978 0 216700 -185.58979 -185.58979 0.72852638 0.073375034 0.72070399 1.3915001 -185.58979 0 216800 -185.58979 -185.58979 -0.00144489 0.059312228 -0.12929485 0.06564795 -185.58979 0 216900 -185.58979 -185.58979 -0.08711429 0.050360598 -0.10210414 -0.20959932 -185.58979 0 217000 -185.58979 -185.58979 -0.00035053527 -0.00031024048 -0.00089252071 0.00015115536 -185.58979 0 217100 -185.58979 -185.58979 -0.00017748769 0.00086310307 -0.0025317059 0.0011361397 -185.58979 0 217200 -185.58979 -185.58979 -9.4259741e-06 -5.1396269e-06 -1.9069498e-05 -4.0687977e-06 -185.58979 0 217300 -185.58979 -185.58979 -6.9378694e-06 -2.1955068e-05 2.8236281e-05 -2.7094822e-05 -185.58979 0 217400 -185.58979 -185.58979 -9.3108309e-08 9.8372284e-08 -7.1269919e-08 -3.0642729e-07 -185.58979 0 217500 -185.58979 -185.58979 -4.9048825e-10 -1.7383704e-11 -5.860665e-10 -8.6801455e-10 -185.58979 0 217600 -185.58979 -185.58979 9.505754e-11 1.5865913e-09 -7.6744188e-10 -5.3397677e-10 -185.58979 0 217629 -185.58979 -185.58979 -2.5117583e-10 -1.6802506e-10 -3.3155361e-10 -2.5394881e-10 -185.58979 0 Loop time of 14.0951 on 1 procs for 1100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.589506089 -185.589786381 -185.589786381 Force two-norm initial, final = 0.261414 2.11501e-12 Force max component initial, final = 0.173609 1.38274e-12 Final line search alpha, max atom move = 1 1.38274e-12 Iterations, force evaluations = 1100 2199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.57 | 12.57 | 12.57 | 0.0 | 89.18 Neigh | 0.14651 | 0.14651 | 0.14651 | 0.0 | 1.04 Comm | 0.35351 | 0.35351 | 0.35351 | 0.0 | 2.51 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0022953 | 0.0022953 | 0.0022953 | 0.0 | 0.02 Other | | 1.022 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 217629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217629 -185.55148 -185.55148 6.899742 9.5755883 -39.419771 50.543409 -185.55148 0 217700 -185.55211 -185.55211 -2.1602511 -3.6399149 -4.9045416 2.0637032 -185.55211 0 217800 -185.55213 -185.55213 -0.58265134 0.53048903 -1.6890183 -0.58942474 -185.55213 0 217900 -185.55213 -185.55213 -0.42186375 -0.28094157 -0.50271041 -0.48193927 -185.55213 0 218000 -185.55213 -185.55213 0.0048835726 -0.06019887 0.077556542 -0.0027069549 -185.55213 0 218100 -185.55213 -185.55213 -0.009999956 0.0092271292 0.057407855 -0.096634852 -185.55213 0 218200 -185.55213 -185.55213 -1.1630668e-05 -0.0033802718 -0.0010512257 0.0043966055 -185.55213 0 218300 -185.55213 -185.55213 -0.0063751622 -0.012098612 -0.00086324488 -0.0061636297 -185.55213 0 218349 -185.55213 -185.55213 -1.6942246e-05 1.776258e-05 -5.5051595e-05 -1.3537722e-05 -185.55213 0 Loop time of 9.51842 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.551476701 -185.552129254 -185.552129254 Force two-norm initial, final = 0.275182 8.77456e-07 Force max component initial, final = 0.210738 2.29595e-07 Final line search alpha, max atom move = 1 2.29595e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5306 | 8.5306 | 8.5306 | 0.0 | 89.62 Neigh | 0.25128 | 0.25128 | 0.25128 | 0.0 | 2.64 Comm | 0.18137 | 0.18137 | 0.18137 | 0.0 | 1.91 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.01 Other | | 0.5534 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218349 -185.49915 -185.49915 21.971258 3.3211886 -28.819574 91.412158 -185.49915 0 218400 -185.50045 -185.50045 -4.8765278 2.5489948 -6.7036255 -10.474953 -185.50045 0 218500 -185.50055 -185.50055 0.51218792 0.29049436 0.36812354 0.87794586 -185.50055 0 218600 -185.50056 -185.50056 -0.14707088 -0.12491668 -0.3732531 0.056957138 -185.50056 0 218700 -185.50056 -185.50056 -0.017149059 -0.0099072448 -0.023970186 -0.017569746 -185.50056 0 218800 -185.50056 -185.50056 0.0086485097 0.018103687 0.0022790256 0.0055628164 -185.50056 0 218900 -185.50056 -185.50056 0.024393547 0.019425122 0.036083768 0.017671753 -185.50056 0 219000 -185.50056 -185.50056 0.00020646552 -0.0011559276 -0.0013094169 0.0030847411 -185.50056 0 219085 -185.50056 -185.50056 -3.3018973e-06 -5.8252238e-05 -1.6029446e-05 6.4375992e-05 -185.50056 0 Loop time of 10.0193 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.499151941 -185.500561155 -185.500561155 Force two-norm initial, final = 0.406798 1.34275e-06 Force max component initial, final = 0.381161 2.68385e-07 Final line search alpha, max atom move = 0.5 1.34192e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1367 | 8.1367 | 8.1367 | 0.0 | 81.21 Neigh | 0.96842 | 0.96842 | 0.96842 | 0.0 | 9.67 Comm | 0.26441 | 0.26441 | 0.26441 | 0.0 | 2.64 Output | 0.020718 | 0.020718 | 0.020718 | 0.0 | 0.21 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.01 Other | | 0.6275 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 164 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219085 -185.43604 -185.43604 19.793844 -20.963347 -35.38414 115.72902 -185.43604 0 219100 -185.43772 -185.43772 -4.1676289 -3.2592826 33.660618 -42.904222 -185.43772 0 219200 -185.43815 -185.43815 3.5550239 0.61817322 0.26556452 9.7813338 -185.43815 0 219300 -185.43823 -185.43823 2.1106982 1.3782381 1.3108214 3.643035 -185.43823 0 219400 -185.43824 -185.43824 0.30238546 0.092970106 0.10090758 0.7132787 -185.43824 0 219500 -185.43825 -185.43825 -0.32192234 -0.038393241 -0.34784541 -0.57952838 -185.43825 0 219600 -185.43825 -185.43825 0.20301382 0.24211356 0.21319472 0.15373316 -185.43825 0 219700 -185.43825 -185.43825 -0.044487361 -0.2042522 -0.10403579 0.17482591 -185.43825 0 219800 -185.43825 -185.43825 -0.10522913 -0.18680769 -0.06500267 -0.063877021 -185.43825 0 219900 -185.43825 -185.43825 -0.00065339909 0.0023155535 -0.0055034294 0.0012276786 -185.43825 0 220000 -185.43825 -185.43825 0.00032625575 0.00038795819 0.00035010444 0.00024070461 -185.43825 0 220100 -185.43825 -185.43825 1.3161018e-05 7.0954328e-05 2.3171455e-05 -5.4642731e-05 -185.43825 0 220125 -185.43825 -185.43825 -3.3155765e-05 -3.2037972e-05 -6.6397217e-05 -1.0321065e-06 -185.43825 0 Loop time of 15.0833 on 1 procs for 1040 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.436037775 -185.438247131 -185.438247131 Force two-norm initial, final = 0.520011 3.11788e-07 Force max component initial, final = 0.482648 2.77002e-07 Final line search alpha, max atom move = 1 2.77002e-07 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.901 | 11.901 | 11.901 | 0.0 | 78.90 Neigh | 1.8237 | 1.8237 | 1.8237 | 0.0 | 12.09 Comm | 0.3654 | 0.3654 | 0.3654 | 0.0 | 2.42 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.01845 | 0.01845 | 0.01845 | 0.0 | 0.12 Other | | 0.9748 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 414 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220125 -185.36605 -185.36605 24.555406 -31.206917 -22.357993 127.23113 -185.36605 0 220200 -185.36863 -185.36863 2.4472263 -1.0140893 3.3987047 4.9570635 -185.36863 0 220300 -185.36869 -185.36869 0.18510889 -0.09791077 -0.56174342 1.2149809 -185.36869 0 220400 -185.36869 -185.36869 -0.90497377 -1.9259214 -1.4378061 0.64880618 -185.36869 0 220500 -185.3687 -185.3687 -0.35098344 -0.56995909 -0.6837112 0.20071997 -185.3687 0 220600 -185.3687 -185.3687 -0.15435739 -0.19966229 -0.14733662 -0.11607324 -185.3687 0 220700 -185.3687 -185.3687 0.074094434 0.072002995 0.083268006 0.067012301 -185.3687 0 220800 -185.3687 -185.3687 -0.0043720563 -0.013341501 -0.007960431 0.0081857633 -185.3687 0 220900 -185.3687 -185.3687 -0.00016328131 -0.00018123472 -9.0333184e-05 -0.00021827603 -185.3687 0 221000 -185.3687 -185.3687 2.464963e-07 -2.2592392e-06 2.5222045e-06 4.7652361e-07 -185.3687 0 221100 -185.3687 -185.3687 -5.056814e-08 -1.2489333e-07 -4.5806209e-07 4.31251e-07 -185.3687 0 221185 -185.3687 -185.3687 -2.7855383e-08 -1.5439895e-08 -4.1853036e-08 -2.6273217e-08 -185.3687 0 Loop time of 14.3653 on 1 procs for 1060 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.36605386 -185.368696498 -185.368696498 Force two-norm initial, final = 0.563645 2.20099e-10 Force max component initial, final = 0.530732 1.74639e-10 Final line search alpha, max atom move = 1 1.74639e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 84.94 Neigh | 0.85798 | 0.85798 | 0.85798 | 0.0 | 5.97 Comm | 0.42311 | 0.42311 | 0.42311 | 0.0 | 2.95 Output | 0.016669 | 0.016669 | 0.016669 | 0.0 | 0.12 Modify | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.02 Other | | 0.8636 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 210 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 : 221185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221185 -185.2932 -185.2932 29.883121 -34.092633 -15.604558 139.34655 -185.2932 0 221200 -185.29559 -185.29559 33.121128 27.466561 55.586438 16.310386 -185.29559 0 221300 -185.296 -185.296 8.4554076 7.77046 11.509482 6.0862808 -185.296 0 221400 -185.29608 -185.29608 -0.6411835 -0.4302666 -0.20610038 -1.2871835 -185.29608 0 221500 -185.29609 -185.29609 0.85207737 1.3018383 1.4483024 -0.19390859 -185.29609 0 221600 -185.29609 -185.29609 -0.093003042 -0.14669012 -0.23350056 0.10118155 -185.29609 0 221700 -185.29609 -185.29609 0.0027426152 0.0022445842 0.0034714893 0.0025117723 -185.29609 0 221708 -185.29609 -185.29609 0.001145789 0.0013724893 0.00095180062 0.0011130771 -185.29609 0 Loop time of 7.9035 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.293196374 -185.296090149 -185.296090149 Force two-norm initial, final = 0.611763 1.26465e-05 Force max component initial, final = 0.581435 5.72972e-06 Final line search alpha, max atom move = 1 5.72972e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9131 | 5.9131 | 5.9131 | 0.0 | 74.82 Neigh | 1.3516 | 1.3516 | 1.3516 | 0.0 | 17.10 Comm | 0.27721 | 0.27721 | 0.27721 | 0.0 | 3.51 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.01 Other | | 0.3604 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 268 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 : 221708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221708 -185.22108 -185.22108 31.911357 -35.759913 -9.9925716 141.48656 -185.22108 0 221800 -185.22391 -185.22391 2.8758353 3.0175109 -3.1933855 8.8033806 -185.22391 0 221900 -185.22395 -185.22395 -1.9153428 -2.0675736 -1.7568995 -1.9215552 -185.22395 0 222000 -185.22396 -185.22396 -0.0033756806 -0.013148043 -0.014299079 0.01732008 -185.22396 0 222100 -185.22396 -185.22396 0.0005595072 -0.01979188 -0.0059041021 0.027374503 -185.22396 0 222200 -185.22396 -185.22396 -0.0064252621 -0.0083369361 -0.0079396239 -0.0029992262 -185.22396 0 222300 -185.22396 -185.22396 -2.5744082e-06 0.00016683629 -0.0001238217 -5.0737816e-05 -185.22396 0 222400 -185.22396 -185.22396 4.9422451e-05 5.7688826e-05 4.5495805e-05 4.5082721e-05 -185.22396 0 222449 -185.22396 -185.22396 -1.7641571e-08 -1.0663191e-06 6.2636462e-07 3.8702982e-07 -185.22396 0 Loop time of 10.3105 on 1 procs for 741 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.221078755 -185.223958347 -185.223958347 Force two-norm initial, final = 0.620145 8.80579e-08 Force max component initial, final = 0.590543 2.78314e-08 Final line search alpha, max atom move = 0.5 1.39157e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1204 | 8.1204 | 8.1204 | 0.0 | 78.76 Neigh | 1.2304 | 1.2304 | 1.2304 | 0.0 | 11.93 Comm | 0.34957 | 0.34957 | 0.34957 | 0.0 | 3.39 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.01 Other | | 0.6083 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 207 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 : 222449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222449 -185.15256 -185.15256 30.903934 -46.523582 -6.8974935 146.13288 -185.15256 0 222500 -185.15516 -185.15516 -14.417423 -10.802731 -14.001931 -18.447607 -185.15516 0 222600 -185.15531 -185.15531 -0.48650834 -6.7029553 -3.2654672 8.5088975 -185.15531 0 222700 -185.15536 -185.15536 -0.61297553 -1.0997178 -1.3611843 0.62197554 -185.15536 0 222800 -185.15536 -185.15536 -0.26055164 -0.44256403 -0.3205168 -0.018574081 -185.15536 0 222900 -185.15537 -185.15537 -0.18066152 -0.0041734437 0.14021481 -0.67802594 -185.15537 0 223000 -185.15537 -185.15537 0.10265511 0.14634972 0.10320066 0.058414935 -185.15537 0 223100 -185.15537 -185.15537 -0.00018827887 -0.0008093813 -0.00085747888 0.0011020236 -185.15537 0 223200 -185.15537 -185.15537 -0.00029927673 0.00062010558 0.00051077858 -0.0020287143 -185.15537 0 223300 -185.15537 -185.15537 4.0487428e-08 2.8465092e-08 2.7117093e-08 6.5880098e-08 -185.15537 0 223400 -185.15537 -185.15537 -2.2967721e-08 -1.7440197e-08 -2.5222813e-08 -2.6240153e-08 -185.15537 0 223428 -185.15537 -185.15537 -3.0734794e-11 5.5598254e-10 -7.7889174e-09 7.1407305e-09 -185.15537 0 Loop time of 14.4076 on 1 procs for 979 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 = -185.152564078 -185.155368746 -185.155368746 Force two-norm initial, final = 0.649311 4.85273e-11 Force max component initial, final = 0.610125 3.25292e-11 Final line search alpha, max atom move = 1 3.25292e-11 Iterations, force evaluations = 979 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.007 | 11.007 | 11.007 | 0.0 | 76.39 Neigh | 1.9922 | 1.9922 | 1.9922 | 0.0 | 13.83 Comm | 0.46355 | 0.46355 | 0.46355 | 0.0 | 3.22 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.042832 | 0.042832 | 0.042832 | 0.0 | 0.30 Other | | 0.9022 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 442 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223428 -185.09074 -185.09074 24.64875 -46.467051 -5.1439192 125.55722 -185.09074 0 223500 -185.09293 -185.09293 -9.9791211 -10.725978 -10.520352 -8.6910335 -185.09293 0 223600 -185.09302 -185.09302 -3.7859664 -4.8614192 -4.8735884 -1.6228918 -185.09302 0 223700 -185.09305 -185.09305 -1.4186258 -1.9436769 -1.9356371 -0.37656329 -185.09305 0 223800 -185.09305 -185.09305 -0.60340975 -0.50115588 -1.14289 -0.16618335 -185.09305 0 223900 -185.09305 -185.09305 -0.07335706 0.05784663 -0.1257766 -0.15214121 -185.09305 0 224000 -185.09305 -185.09305 0.029117815 -0.071274732 0.16339379 -0.0047656081 -185.09305 0 224100 -185.09306 -185.09306 0.032631041 -0.0059934976 0.099611468 0.0042751516 -185.09306 0 224200 -185.09306 -185.09306 -0.043535317 -0.061412394 -0.069561702 0.00036814445 -185.09306 0 224300 -185.09306 -185.09306 0.0060003945 -0.015898065 0.016568109 0.01733114 -185.09306 0 224400 -185.09306 -185.09306 -0.00048156098 -0.0028865885 0.0011542936 0.00028761189 -185.09306 0 224500 -185.09306 -185.09306 0.00013850583 -0.0004682826 -0.00044755297 0.001331353 -185.09306 0 224574 -185.09306 -185.09306 -3.7853268e-08 -4.3274865e-08 -1.9793456e-08 -5.0491482e-08 -185.09306 0 Loop time of 16.8865 on 1 procs for 1146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.090741224 -185.093055123 -185.093055123 Force two-norm initial, final = 0.567344 3.37003e-09 Force max component initial, final = 0.524399 6.86524e-10 Final line search alpha, max atom move = 0.5 3.43262e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.176 | 13.176 | 13.176 | 0.0 | 78.03 Neigh | 2.3766 | 2.3766 | 2.3766 | 0.0 | 14.07 Comm | 0.61168 | 0.61168 | 0.61168 | 0.0 | 3.62 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0023425 | 0.0023425 | 0.0023425 | 0.0 | 0.01 Other | | 0.7192 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 510 Dangerous builds = 456 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224574 -185.03749 -185.03749 11.356138 -61.666136 -0.77213005 96.50668 -185.03749 0 224600 -185.03878 -185.03878 -0.41293368 -1.6288172 3.4443246 -3.0543085 -185.03878 0 224700 -185.0389 -185.0389 0.041452936 -0.57448018 -0.72961502 1.428454 -185.0389 0 224800 -185.03892 -185.03892 -0.83315371 -0.63374946 -0.46909227 -1.3966194 -185.03892 0 224900 -185.03893 -185.03893 -0.20755558 -0.14487152 -0.20166813 -0.27612709 -185.03893 0 225000 -185.03893 -185.03893 -0.0079933955 -0.22868884 0.069008618 0.13570004 -185.03893 0 225100 -185.03893 -185.03893 -0.0098790036 -0.009661388 -0.0062928504 -0.013682772 -185.03893 0 225200 -185.03893 -185.03893 -0.0013877723 -0.0015672261 -0.0013157809 -0.00128031 -185.03893 0 225300 -185.03893 -185.03893 0.00015991886 0.00019155892 0.00013154526 0.00015665242 -185.03893 0 225390 -185.03893 -185.03893 0.00067045873 0.0026476042 -0.00099332214 0.00035709416 -185.03893 0 Loop time of 11.5121 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 = -185.037487797 -185.038928898 -185.038928898 Force two-norm initial, final = 0.485039 1.21505e-05 Force max component initial, final = 0.403185 1.1066e-05 Final line search alpha, max atom move = 1 1.1066e-05 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3323 | 9.3323 | 9.3323 | 0.0 | 81.06 Neigh | 1.1687 | 1.1687 | 1.1687 | 0.0 | 10.15 Comm | 0.35342 | 0.35342 | 0.35342 | 0.0 | 3.07 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.022138 | 0.022138 | 0.022138 | 0.0 | 0.19 Other | | 0.6353 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 270 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225390 -184.99306 -184.99306 12.104157 -43.364097 -3.7950784 83.471645 -184.99306 0 225400 -184.99386 -184.99386 -2.6115425 -13.000226 1.9824543 3.183144 -184.99386 0 225500 -184.99406 -184.99406 -0.56945666 -0.64932696 -0.27647187 -0.78257116 -184.99406 0 225600 -184.99407 -184.99407 0.14330365 0.087783975 0.10577682 0.23635014 -184.99407 0 225700 -184.99407 -184.99407 0.0015156577 -0.027993138 0.013128761 0.019411349 -184.99407 0 225800 -184.99407 -184.99407 -0.0095138204 0.0013765747 -0.0085019213 -0.021416115 -184.99407 0 225900 -184.99407 -184.99407 6.8872438e-05 -2.541063e-05 0.00065109029 -0.00041906235 -184.99407 0 225964 -184.99407 -184.99407 0.00044729005 -0.00092475929 0.00045149513 0.0018151343 -184.99407 0 Loop time of 7.98888 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.993057298 -184.994073293 -184.994073293 Force two-norm initial, final = 0.398929 8.80115e-06 Force max component initial, final = 0.348777 7.58336e-06 Final line search alpha, max atom move = 1 7.58336e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6891 | 6.6891 | 6.6891 | 0.0 | 83.73 Neigh | 0.62213 | 0.62213 | 0.62213 | 0.0 | 7.79 Comm | 0.27619 | 0.27619 | 0.27619 | 0.0 | 3.46 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.01 Other | | 0.4002 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 156 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 : 225964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225964 -184.95853 -184.95853 12.710161 -28.229098 -1.7173012 68.076883 -184.95853 0 226000 -184.95913 -184.95913 -4.6088463 -5.9870798 -13.724081 5.8846222 -184.95913 0 226100 -184.95917 -184.95917 -1.6066353 -0.83399844 -1.6218833 -2.3640243 -184.95917 0 226200 -184.95917 -184.95917 0.30231307 0.13602657 0.45665824 0.3142544 -184.95917 0 226300 -184.95917 -184.95917 0.013927375 -0.05387792 0.39157756 -0.29591751 -184.95917 0 226400 -184.95917 -184.95917 -0.045563602 -0.070334984 -0.025656215 -0.040699607 -184.95917 0 226500 -184.95917 -184.95917 -0.0062547696 0.021226881 0.063362281 -0.10335347 -184.95917 0 226600 -184.95917 -184.95917 -0.015604799 0.0012225451 -0.010200514 -0.037836429 -184.95917 0 226700 -184.95917 -184.95917 -0.00314494 -0.016571391 -0.020919636 0.028056208 -184.95917 0 226800 -184.95917 -184.95917 -5.2264244e-06 -8.07811e-06 -1.6893417e-06 -5.9118214e-06 -184.95917 0 226900 -184.95917 -184.95917 -2.1215951e-05 -3.9435635e-06 -1.0192753e-05 -4.9511536e-05 -184.95917 0 227000 -184.95917 -184.95917 -1.0725941e-06 -7.2129035e-07 -6.7978191e-07 -1.81671e-06 -184.95917 0 227079 -184.95917 -184.95917 -5.0381218e-10 4.0252849e-09 3.8915357e-09 -9.4282571e-09 -184.95917 0 Loop time of 14.2652 on 1 procs for 1115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.958532866 -184.959170623 -184.959170623 Force two-norm initial, final = 0.312402 6.22868e-11 Force max component initial, final = 0.284492 3.93977e-11 Final line search alpha, max atom move = 1 3.93977e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.781 | 12.781 | 12.781 | 0.0 | 89.60 Neigh | 0.33002 | 0.33002 | 0.33002 | 0.0 | 2.31 Comm | 0.21958 | 0.21958 | 0.21958 | 0.0 | 1.54 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.16 Other | | 0.9112 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 227079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227079 -184.93504 -184.93504 8.7193767 -17.225873 -2.8511196 46.235122 -184.93504 0 227100 -184.93531 -184.93531 -0.25896101 2.6797652 -1.9786369 -1.4780113 -184.93531 0 227200 -184.93534 -184.93534 0.23997015 3.1750447 -0.13496845 -2.3201658 -184.93534 0 227300 -184.93534 -184.93534 0.28721292 0.21678922 0.51704579 0.12780374 -184.93534 0 227400 -184.93534 -184.93534 -0.055377677 0.074843021 -0.072935478 -0.16804057 -184.93534 0 227500 -184.93534 -184.93534 0.035125324 0.019356952 0.058284446 0.027734573 -184.93534 0 227600 -184.93534 -184.93534 -0.0026945565 -0.003308432 -0.0033309541 -0.0014442833 -184.93534 0 227700 -184.93534 -184.93534 0.00018296589 0.00062681246 0.00072882859 -0.00080674339 -184.93534 0 227785 -184.93534 -184.93534 -4.4764036e-09 -4.0032034e-07 4.926865e-07 -1.0579537e-07 -184.93534 0 Loop time of 9.1031 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.935042396 -184.9353375 -184.9353375 Force two-norm initial, final = 0.20955 2.88906e-08 Force max component initial, final = 0.193244 6.14802e-09 Final line search alpha, max atom move = 0.5 3.07401e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8992 | 7.8992 | 7.8992 | 0.0 | 86.77 Neigh | 0.30088 | 0.30088 | 0.30088 | 0.0 | 3.31 Comm | 0.19069 | 0.19069 | 0.19069 | 0.0 | 2.09 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.02 Other | | 0.7106 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 227785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227785 -184.92359 -184.92359 2.1302191 -13.592061 -2.6417126 22.624431 -184.92359 0 227800 -184.92366 -184.92366 3.0748397 2.1588248 1.6672029 5.3984916 -184.92366 0 227900 -184.92367 -184.92367 -0.036674309 -0.1277075 0.0082951686 0.0093894039 -184.92367 0 228000 -184.92367 -184.92367 -0.26997788 -0.19387345 -0.16982417 -0.44623601 -184.92367 0 228100 -184.92367 -184.92367 -0.022505716 -0.19091032 -0.18999985 0.31339302 -184.92367 0 228200 -184.92367 -184.92367 -0.037691961 -0.088595397 -0.078014102 0.053533618 -184.92367 0 228300 -184.92367 -184.92367 -0.036478486 -0.033004589 -0.15774555 0.081314679 -184.92367 0 228400 -184.92367 -184.92367 0.031515844 0.014462038 0.037785191 0.042300304 -184.92367 0 228500 -184.92367 -184.92367 -0.0064117622 -0.0047760809 0.0015228682 -0.015982074 -184.92367 0 228600 -184.92367 -184.92367 -0.00027866506 -0.00026572578 0.00024651284 -0.00081678222 -184.92367 0 228613 -184.92367 -184.92367 0.00012044482 0.00028119609 0.00031561994 -0.00023548158 -184.92367 0 Loop time of 10.6243 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.923593185 -184.923673474 -184.923673474 Force two-norm initial, final = 0.112302 2.6657e-06 Force max component initial, final = 0.0945701 1.31933e-06 Final line search alpha, max atom move = 1 1.31933e-06 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5142 | 9.5142 | 9.5142 | 0.0 | 89.55 Neigh | 0.13688 | 0.13688 | 0.13688 | 0.0 | 1.29 Comm | 0.24168 | 0.24168 | 0.24168 | 0.0 | 2.27 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.02 Other | | 0.7295 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 228613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228613 -184.92382 -184.92382 -8.1999059 -3.6437233 -6.7729265 -14.183068 -184.92382 0 228700 -184.92384 -184.92384 -0.012118989 0.07531274 -0.11776507 0.0060953609 -184.92384 0 228800 -184.92384 -184.92384 0.054269912 0.075952113 0.041760251 0.045097373 -184.92384 0 228900 -184.92384 -184.92384 0.0086991711 -0.0099866184 0.0031380262 0.032946105 -184.92384 0 229000 -184.92384 -184.92384 0.00015725014 0.00040483615 0.00054355063 -0.00047663637 -184.92384 0 229100 -184.92384 -184.92384 3.1831392e-07 -5.2972742e-06 1.2183067e-06 5.0339092e-06 -184.92384 0 229175 -184.92384 -184.92384 -3.681936e-11 2.470047e-07 -9.7230457e-08 -1.498847e-07 -184.92384 0 Loop time of 7.16881 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 = -184.923824298 -184.923840691 -184.923840691 Force two-norm initial, final = 0.067661 1.28446e-09 Force max component initial, final = 0.0592892 1.03248e-09 Final line search alpha, max atom move = 1 1.03248e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3611 | 6.3611 | 6.3611 | 0.0 | 88.73 Neigh | 0.14285 | 0.14285 | 0.14285 | 0.0 | 1.99 Comm | 0.20575 | 0.20575 | 0.20575 | 0.0 | 2.87 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.02 Other | | 0.4578 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229175 -184.93576 -184.93576 1.7667143 20.084121 -2.4221607 -12.361817 -184.93576 0 229200 -184.93581 -184.93581 0.33722447 1.0292567 1.3839178 -1.4015011 -184.93581 0 229300 -184.93582 -184.93582 -0.079384362 0.045853185 -0.081683088 -0.20232318 -184.93582 0 229400 -184.93582 -184.93582 0.062432812 0.1088033 0.085036358 -0.0065412274 -184.93582 0 229500 -184.93582 -184.93582 0.0063263711 0.020498081 0.070626514 -0.072145482 -184.93582 0 229600 -184.93582 -184.93582 0.014695579 0.01720222 0.02147344 0.0054110749 -184.93582 0 229700 -184.93582 -184.93582 0.0019895756 -0.0084356785 0.013780513 0.00062389192 -184.93582 0 229800 -184.93582 -184.93582 0.0027057982 0.007330511 -0.0012106155 0.0019974991 -184.93582 0 229900 -184.93582 -184.93582 2.661316e-05 7.7395414e-05 4.0596279e-05 -3.8152213e-05 -184.93582 0 230000 -184.93582 -184.93582 8.8741145e-07 5.5580239e-07 -1.2445626e-06 3.3509946e-06 -184.93582 0 230039 -184.93582 -184.93582 -1.3168704e-08 1.2968959e-08 -5.2203115e-08 -2.7195584e-10 -184.93582 0 Loop time of 10.902 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.935759388 -184.93581554 -184.93581554 Force two-norm initial, final = 0.100403 1.02872e-09 Force max component initial, final = 0.0839511 2.18219e-10 Final line search alpha, max atom move = 0.5 1.0911e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8081 | 9.8081 | 9.8081 | 0.0 | 89.97 Neigh | 0.085506 | 0.085506 | 0.085506 | 0.0 | 0.78 Comm | 0.21646 | 0.21646 | 0.21646 | 0.0 | 1.99 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 0.02 Other | | 0.7898 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230039 -184.95932 -184.95932 -10.549451 21.33739 -2.9810076 -50.004734 -184.95932 0 230100 -184.95963 -184.95963 1.839305 2.3033877 2.2837497 0.93077746 -184.95963 0 230200 -184.95966 -184.95966 1.093461 0.60166389 0.77873975 1.8999794 -184.95966 0 230300 -184.95967 -184.95967 0.95303357 0.6654133 0.57683966 1.6168477 -184.95967 0 230400 -184.95967 -184.95967 -0.20804543 -0.32685192 -0.19465394 -0.10263042 -184.95967 0 230500 -184.95967 -184.95967 0.0061994497 0.0094692852 -0.012592836 0.0217219 -184.95967 0 230600 -184.95967 -184.95967 0.0012851643 0.0034764217 -0.0032652945 0.0036443656 -184.95967 0 230635 -184.95967 -184.95967 -0.00074570196 0.0010184371 -0.0025839609 -0.0006715821 -184.95967 0 Loop time of 8.92477 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.959323528 -184.959669624 -184.959669624 Force two-norm initial, final = 0.230361 1.30198e-05 Force max component initial, final = 0.209019 1.07999e-05 Final line search alpha, max atom move = 1 1.07999e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8977 | 6.8977 | 6.8977 | 0.0 | 77.29 Neigh | 1.1312 | 1.1312 | 1.1312 | 0.0 | 12.68 Comm | 0.40059 | 0.40059 | 0.40059 | 0.0 | 4.49 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.01 Other | | 0.4938 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 290 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230635 -184.99386 -184.99386 -2.1217246 33.520803 6.9563985 -46.842375 -184.99386 0 230700 -184.99432 -184.99432 1.8286276 0.69894088 -0.93973647 5.7266783 -184.99432 0 230800 -184.99435 -184.99435 -0.87320263 -1.706609 -1.571022 0.65802311 -184.99435 0 230900 -184.99436 -184.99436 -0.54211137 -1.0425172 -1.1405046 0.55668765 -184.99436 0 231000 -184.99436 -184.99436 -0.033418012 -0.89851991 0.30477961 0.49348627 -184.99436 0 231100 -184.99436 -184.99436 0.15609006 0.2746305 0.06449899 0.1291407 -184.99436 0 231200 -184.99436 -184.99436 0.0080930182 0.01367203 -0.018413032 0.029020057 -184.99436 0 231300 -184.99436 -184.99436 0.0009602582 -0.0018602287 -0.0033088233 0.0080498266 -184.99436 0 231400 -184.99436 -184.99436 -0.0049342293 0.0040648038 -0.00021221564 -0.018655276 -184.99436 0 231500 -184.99436 -184.99436 -3.3728927e-05 -3.5572812e-05 -1.2061123e-05 -5.3552846e-05 -184.99436 0 231600 -184.99436 -184.99436 6.5770719e-07 1.6409766e-06 2.3056756e-06 -1.9735306e-06 -184.99436 0 231700 -184.99436 -184.99436 -1.3326097e-07 -2.2844773e-07 -1.4792071e-07 -2.3414469e-08 -184.99436 0 231718 -184.99436 -184.99436 9.3898254e-10 -4.3417378e-10 9.0742304e-09 -5.823109e-09 -184.99436 0 Loop time of 15.2148 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.993864842 -184.994360936 -184.994360936 Force two-norm initial, final = 0.247191 8.18105e-11 Force max component initial, final = 0.195771 3.79237e-11 Final line search alpha, max atom move = 1 3.79237e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 80.87 Neigh | 1.5067 | 1.5067 | 1.5067 | 0.0 | 9.90 Comm | 0.35523 | 0.35523 | 0.35523 | 0.0 | 2.33 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.063499 | 0.063499 | 0.063499 | 0.0 | 0.42 Other | | 0.9854 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 339 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231718 -185.03796 -185.03796 -11.39061 37.704054 8.2158415 -80.091724 -185.03796 0 231800 -185.03891 -185.03891 -0.35849476 -0.56803691 1.2517595 -1.7592069 -185.03891 0 231900 -185.03894 -185.03894 -1.4067525 -3.5204886 -1.92253 1.2227612 -185.03894 0 232000 -185.03895 -185.03895 -0.17636728 0.026692267 0.066889263 -0.62268336 -185.03895 0 232100 -185.03895 -185.03895 -0.011151851 -0.0028054499 0.02128434 -0.051934442 -185.03895 0 232200 -185.03895 -185.03895 -0.0092489508 -0.017778927 0.012568632 -0.022536557 -185.03895 0 232300 -185.03895 -185.03895 -0.00028269156 -0.00064581154 0.0025884266 -0.0027906897 -185.03895 0 232400 -185.03895 -185.03895 1.5104649e-05 3.155857e-05 5.8594702e-05 -4.4839325e-05 -185.03895 0 232424 -185.03895 -185.03895 -5.9573796e-10 1.4941478e-08 -2.3816802e-08 7.0881098e-09 -185.03895 0 Loop time of 9.7202 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.037963867 -185.038947934 -185.038947934 Force two-norm initial, final = 0.376914 1.10325e-08 Force max component initial, final = 0.334714 2.06728e-09 Final line search alpha, max atom move = 0.5 1.03364e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3856 | 8.3856 | 8.3856 | 0.0 | 86.27 Neigh | 0.51868 | 0.51868 | 0.51868 | 0.0 | 5.34 Comm | 0.12229 | 0.12229 | 0.12229 | 0.0 | 1.26 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.01 Other | | 0.6919 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 232424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232424 -185.09105 -185.09105 -16.270486 44.946296 5.9647309 -99.722487 -185.09105 0 232500 -185.09249 -185.09249 0.75181146 0.42191865 1.2715249 0.56199083 -185.09249 0 232600 -185.09253 -185.09253 -0.95177235 0.17420212 -2.8791639 -0.15035523 -185.09253 0 232700 -185.09253 -185.09253 -0.28052104 -0.46689514 -0.19067907 -0.18398891 -185.09253 0 232800 -185.09253 -185.09253 -0.034014283 0.020398419 -0.11908458 -0.003356691 -185.09253 0 232900 -185.09253 -185.09253 -0.012897668 -0.054509741 0.016767242 -0.00095050509 -185.09253 0 233000 -185.09253 -185.09253 -0.0014428062 -0.0029880869 -0.0033167855 0.0019764538 -185.09253 0 233100 -185.09253 -185.09253 0.00079900463 0.001607372 0.0016540309 -0.000864389 -185.09253 0 233200 -185.09253 -185.09253 -1.760703e-05 -2.5529221e-06 1.2757774e-06 -5.1543947e-05 -185.09253 0 233203 -185.09253 -185.09253 7.3479217e-08 2.9351076e-06 -2.6359351e-06 -7.8734894e-08 -185.09253 0 Loop time of 10.3717 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.091046542 -185.092533304 -185.092533304 Force two-norm initial, final = 0.464068 8.06103e-08 Force max component initial, final = 0.416693 1.53754e-08 Final line search alpha, max atom move = 1 1.53754e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8927 | 8.8927 | 8.8927 | 0.0 | 85.74 Neigh | 0.70102 | 0.70102 | 0.70102 | 0.0 | 6.76 Comm | 0.13781 | 0.13781 | 0.13781 | 0.0 | 1.33 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.02 Other | | 0.6382 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 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 : 233203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233203 -185.15174 -185.15174 -26.701692 36.751497 10.908171 -127.76474 -185.15174 0 233300 -185.15395 -185.15395 -2.6790035 -1.8481602 0.16005856 -6.3489088 -185.15395 0 233400 -185.154 -185.154 -0.56626809 -0.80777333 -0.91640236 0.025371424 -185.154 0 233500 -185.154 -185.154 0.019362244 -0.032142045 -0.24153485 0.33176363 -185.154 0 233600 -185.15401 -185.15401 -0.023234251 -0.077893038 -0.046932153 0.055122438 -185.15401 0 233700 -185.15401 -185.15401 0.0024483789 0.091232852 -0.00073993822 -0.083147778 -185.15401 0 233800 -185.15401 -185.15401 0.13431523 0.16465747 0.15128658 0.087001635 -185.15401 0 233900 -185.15401 -185.15401 0.0066730545 -0.04111299 0.017457646 0.043674508 -185.15401 0 234000 -185.15401 -185.15401 0.078938144 0.055857835 0.083778988 0.097177609 -185.15401 0 234100 -185.15401 -185.15401 -0.0045684001 -0.0039970554 -0.011291847 0.0015837025 -185.15401 0 234200 -185.15401 -185.15401 0.00034371972 0.0060605921 0.0093566889 -0.014386122 -185.15401 0 234300 -185.15401 -185.15401 0.00024168729 0.00022931764 0.00024459782 0.00025114641 -185.15401 0 234338 -185.15401 -185.15401 0.00014076096 0.00013314369 0.00015621543 0.00013292375 -185.15401 0 Loop time of 15.5459 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 = -185.151742308 -185.154006027 -185.154006027 Force two-norm initial, final = 0.564265 1.13466e-06 Force max component initial, final = 0.533757 6.52442e-07 Final line search alpha, max atom move = 1 6.52442e-07 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.956 | 12.956 | 12.956 | 0.0 | 83.34 Neigh | 1.2028 | 1.2028 | 1.2028 | 0.0 | 7.74 Comm | 0.35311 | 0.35311 | 0.35311 | 0.0 | 2.27 Output | 0.016737 | 0.016737 | 0.016737 | 0.0 | 0.11 Modify | 0.0023341 | 0.0023341 | 0.0023341 | 0.0 | 0.02 Other | | 1.015 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 268 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234338 -185.21886 -185.21886 -26.458624 39.417164 13.63682 -132.42985 -185.21886 0 234400 -185.22144 -185.22144 6.1693036 0.084394658 11.335462 7.0880546 -185.22144 0 234500 -185.2216 -185.2216 -3.8043032 2.9682144 -1.9186352 -12.462489 -185.2216 0 234600 -185.22164 -185.22164 0.15563033 0.13483139 0.36936723 -0.037307608 -185.22164 0 234700 -185.22164 -185.22164 0.30505677 0.34846219 0.25952217 0.30718595 -185.22164 0 234800 -185.22164 -185.22164 -0.0627607 -0.074805969 0.097802975 -0.21127911 -185.22164 0 234900 -185.22164 -185.22164 -0.0024448826 0.011322617 0.0056986416 -0.024355906 -185.22164 0 235000 -185.22164 -185.22164 -0.02576743 -0.026571137 -0.016014132 -0.03471702 -185.22164 0 235100 -185.22164 -185.22164 0.0077124812 0.02165305 0.0038008547 -0.0023164612 -185.22164 0 235200 -185.22164 -185.22164 -7.762496e-06 -2.9101833e-05 -1.3507686e-05 1.9322031e-05 -185.22164 0 235300 -185.22164 -185.22164 1.07784e-08 6.2847989e-07 1.8892119e-06 -2.4853566e-06 -185.22164 0 235400 -185.22164 -185.22164 4.7167317e-09 2.7169122e-09 6.1022198e-09 5.3310632e-09 -185.22164 0 235500 -185.22164 -185.22164 1.6733926e-10 -3.818978e-09 -4.9858964e-10 4.8195854e-09 -185.22164 0 235600 -185.22164 -185.22164 -2.652892e-10 1.1328469e-09 -9.8127967e-10 -9.4743481e-10 -185.22164 0 235700 -185.22164 -185.22164 -1.8148824e-11 5.0629219e-10 -8.4227885e-10 2.8154018e-10 -185.22164 0 235718 -185.22164 -185.22164 -4.4577753e-10 -7.7084421e-10 -1.0352161e-10 -4.6296676e-10 -185.22164 0 Loop time of 18.3453 on 1 procs for 1380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.218859648 -185.221643472 -185.221643472 Force two-norm initial, final = 0.587822 4.3936e-12 Force max component initial, final = 0.553068 3.21732e-12 Final line search alpha, max atom move = 1 3.21732e-12 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.648 | 15.648 | 15.648 | 0.0 | 85.30 Neigh | 1.1791 | 1.1791 | 1.1791 | 0.0 | 6.43 Comm | 0.41132 | 0.41132 | 0.41132 | 0.0 | 2.24 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.023211 | 0.023211 | 0.023211 | 0.0 | 0.13 Other | | 1.083 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 242 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 : 235718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235718 -185.29091 -185.29091 -21.938266 41.17396 18.239046 -125.2278 -185.29091 0 235800 -185.29342 -185.29342 -2.6644572 -5.0564526 -7.8265511 4.8896321 -185.29342 0 235900 -185.29351 -185.29351 -7.4083582 -9.2465914 -8.8710844 -4.1073989 -185.29351 0 236000 -185.29357 -185.29357 0.55255208 1.2392366 0.34936389 0.069055749 -185.29357 0 236100 -185.29358 -185.29358 0.022371264 0.38143716 -0.63429221 0.31996884 -185.29358 0 236200 -185.29358 -185.29358 -0.22960859 -0.18753546 -0.29222094 -0.20906938 -185.29358 0 236300 -185.29358 -185.29358 0.15397439 0.22262176 0.15961332 0.079688097 -185.29358 0 236400 -185.29358 -185.29358 0.13121346 0.10608859 0.091151696 0.1964001 -185.29358 0 236500 -185.29358 -185.29358 -0.035993715 -0.060485566 -0.029924984 -0.017570594 -185.29358 0 236600 -185.29358 -185.29358 -0.022391491 -0.009169801 -0.0057609059 -0.052243766 -185.29358 0 236700 -185.29358 -185.29358 0.019940028 0.034715365 0.046231152 -0.021126435 -185.29358 0 236800 -185.29358 -185.29358 0.0023741873 -0.0035359005 -0.0040711913 0.014729654 -185.29358 0 236900 -185.29358 -185.29358 -0.0010265082 -0.0013507903 -0.0012788086 -0.00044992576 -185.29358 0 237000 -185.29358 -185.29358 -0.00035089023 -0.00050691036 -0.00026593901 -0.00027982131 -185.29358 0 237100 -185.29358 -185.29358 -5.3912204e-08 -2.6866963e-07 1.8238396e-07 -7.5450944e-08 -185.29358 0 237200 -185.29358 -185.29358 -1.7362327e-10 -1.5125238e-09 3.4863563e-09 -2.4947023e-09 -185.29358 0 237281 -185.29358 -185.29358 3.6415321e-10 -2.5020695e-09 2.5548881e-09 1.039641e-09 -185.29358 0 Loop time of 21.1712 on 1 procs for 1563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.290909215 -185.293576674 -185.293576674 Force two-norm initial, final = 0.564426 1.61794e-11 Force max component initial, final = 0.522785 1.06629e-11 Final line search alpha, max atom move = 1 1.06629e-11 Iterations, force evaluations = 1563 3124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.393 | 17.393 | 17.393 | 0.0 | 82.15 Neigh | 1.5476 | 1.5476 | 1.5476 | 0.0 | 7.31 Comm | 0.66078 | 0.66078 | 0.66078 | 0.0 | 3.12 Output | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.00 Modify | 0.023596 | 0.023596 | 0.023596 | 0.0 | 0.11 Other | | 1.546 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22485 ave 22485 max 22485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22485 Ave neighs/atom = 193.836 Neighbor list builds = 340 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237281 -185.36368 -185.36368 -28.252368 34.139779 14.825773 -133.72266 -185.36368 0 237300 -185.36601 -185.36601 -3.2406596 -3.2425752 -9.3292447 2.8498411 -185.36601 0 237400 -185.3664 -185.3664 3.3629074 6.6098067 7.3368309 -3.8579155 -185.3664 0 237500 -185.36644 -185.36644 3.0370121 4.1632947 4.0960974 0.85164435 -185.36644 0 237600 -185.36646 -185.36646 1.0906702 1.4494701 1.5322168 0.29032355 -185.36646 0 237700 -185.36646 -185.36646 -0.001003706 0.12459673 -0.22049005 0.092882202 -185.36646 0 237800 -185.36646 -185.36646 0.09803284 0.086546384 0.17462858 0.032923555 -185.36646 0 237900 -185.36646 -185.36646 0.077553667 0.063411236 0.06895622 0.10029354 -185.36646 0 238000 -185.36646 -185.36646 0.0067775021 0.059176825 -0.0372754 -0.001568919 -185.36646 0 238100 -185.36646 -185.36646 0.0010985561 -0.0017443837 0.0052099246 -0.00016987263 -185.36646 0 238200 -185.36646 -185.36646 1.6227995e-06 7.8551544e-06 7.2360672e-06 -1.0222823e-05 -185.36646 0 238300 -185.36646 -185.36646 1.8810757e-06 6.0670547e-06 -5.2068896e-06 4.7830621e-06 -185.36646 0 238400 -185.36646 -185.36646 -2.1515936e-07 -5.6829278e-07 -4.710589e-07 3.9387361e-07 -185.36646 0 238500 -185.36646 -185.36646 -1.8704063e-08 -2.5311322e-08 -2.1714451e-08 -9.0864145e-09 -185.36646 0 238547 -185.36646 -185.36646 1.0042536e-09 6.189011e-10 6.4584718e-10 1.7480125e-09 -185.36646 0 Loop time of 18.3294 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.36367997 -185.366461477 -185.366461477 Force two-norm initial, final = 0.587963 1.30155e-11 Force max component initial, final = 0.558076 7.29677e-12 Final line search alpha, max atom move = 1 7.29677e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.248 | 14.248 | 14.248 | 0.0 | 77.74 Neigh | 2.4415 | 2.4415 | 2.4415 | 0.0 | 13.32 Comm | 0.59297 | 0.59297 | 0.59297 | 0.0 | 3.24 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.002634 | 0.002634 | 0.002634 | 0.0 | 0.01 Other | | 1.043 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 507 Dangerous builds = 430 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238547 -185.43341 -185.43341 -20.874602 33.127974 24.563069 -120.31485 -185.43341 0 238600 -185.43567 -185.43567 -0.66442961 3.7582397 -2.4066185 -3.34491 -185.43567 0 238700 -185.43583 -185.43583 0.11625371 0.1929008 0.12460776 0.031252574 -185.43583 0 238800 -185.43584 -185.43584 0.26646959 0.12641822 0.59686928 0.076121288 -185.43584 0 238900 -185.43584 -185.43584 0.036091607 -0.01773759 0.019733532 0.10627888 -185.43584 0 239000 -185.43584 -185.43584 -0.016824364 -0.040593733 -0.031546918 0.021667559 -185.43584 0 239100 -185.43584 -185.43584 6.1257972e-05 0.00125457 0.0040742506 -0.0051450468 -185.43584 0 239200 -185.43584 -185.43584 0.0017792761 0.0035182276 -0.0014593625 0.0032789632 -185.43584 0 239300 -185.43584 -185.43584 0.0079872981 0.0082735032 0.0080527365 0.0076356547 -185.43584 0 239400 -185.43584 -185.43584 -0.00080299741 -0.00034578742 -0.00041101215 -0.0016521927 -185.43584 0 239492 -185.43584 -185.43584 0.0028247934 0.0026285931 0.0024601869 0.0033856001 -185.43584 0 Loop time of 12.7038 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 = -185.433410275 -185.435840986 -185.435840986 Force two-norm initial, final = 0.539047 2.07927e-05 Force max component initial, final = 0.501976 1.41289e-05 Final line search alpha, max atom move = 1 1.41289e-05 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.768 | 10.768 | 10.768 | 0.0 | 84.77 Neigh | 0.85937 | 0.85937 | 0.85937 | 0.0 | 6.76 Comm | 0.29274 | 0.29274 | 0.29274 | 0.0 | 2.30 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.0018995 | 0.0018995 | 0.0018995 | 0.0 | 0.01 Other | | 0.781 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 176 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 : 239492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239492 -185.49633 -185.49633 -16.608444 22.722432 33.538492 -106.08626 -185.49633 0 239500 -185.49756 -185.49756 -6.0339268 0.49988916 -15.546125 -3.0555444 -185.49756 0 239600 -185.49816 -185.49816 2.786816 1.5560417 1.0786125 5.7257939 -185.49816 0 239700 -185.49823 -185.49823 2.0882143 -0.94705475 0.032185314 7.1795124 -185.49823 0 239800 -185.49825 -185.49825 0.84134989 0.17349222 -0.19489304 2.5454505 -185.49825 0 239900 -185.49826 -185.49826 -0.21819019 -0.13639281 -0.25909636 -0.25908141 -185.49826 0 240000 -185.49826 -185.49826 0.015037774 -0.21246143 0.0087408839 0.24883387 -185.49826 0 240100 -185.49826 -185.49826 -0.002766655 -0.0025623405 -0.0054237891 -0.00031383547 -185.49826 0 240200 -185.49826 -185.49826 1.1188235e-05 -0.00098058499 0.0017071013 -0.00069295161 -185.49826 0 240279 -185.49826 -185.49826 -3.5172792e-05 -2.1767193e-05 -4.7155769e-05 -3.6595413e-05 -185.49826 0 Loop time of 12.6614 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.496329623 -185.498260833 -185.498260833 Force two-norm initial, final = 0.481107 2.67762e-07 Force max component initial, final = 0.442511 1.96643e-07 Final line search alpha, max atom move = 1 1.96643e-07 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0774 | 9.0774 | 9.0774 | 0.0 | 71.69 Neigh | 2.4205 | 2.4205 | 2.4205 | 0.0 | 19.12 Comm | 0.45046 | 0.45046 | 0.45046 | 0.0 | 3.56 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.018017 | 0.018017 | 0.018017 | 0.0 | 0.14 Other | | 0.6946 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 570 Dangerous builds = 506 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240279 -185.54887 -185.54887 -21.449429 -2.2578442 26.659689 -88.750131 -185.54887 0 240300 -185.54998 -185.54998 11.990354 11.186136 9.9333078 14.851618 -185.54998 0 240400 -185.55022 -185.55022 -0.38467444 0.28968527 1.1337339 -2.5774425 -185.55022 0 240500 -185.55024 -185.55024 0.061147969 -1.4589308 0.083161633 1.559213 -185.55024 0 240600 -185.55024 -185.55024 0.11097969 0.15819207 0.17702534 -0.002278336 -185.55024 0 240700 -185.55024 -185.55024 -0.0071975232 0.015362 -0.00032786404 -0.036626705 -185.55024 0 240786 -185.55024 -185.55024 -0.00065272547 -0.0026026431 0.00064950025 -5.0335574e-06 -185.55024 0 Loop time of 7.19914 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.548865682 -185.550240285 -185.550240285 Force two-norm initial, final = 0.393055 1.1483e-05 Force max component initial, final = 0.370137 1.08519e-05 Final line search alpha, max atom move = 1 1.08519e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7146 | 5.7146 | 5.7146 | 0.0 | 79.38 Neigh | 0.79471 | 0.79471 | 0.79471 | 0.0 | 11.04 Comm | 0.18057 | 0.18057 | 0.18057 | 0.0 | 2.51 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.01 Other | | 0.5081 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 179 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 : 240786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240786 -185.58742 -185.58742 -12.771613 -10.669719 35.808342 -63.453464 -185.58742 0 240800 -185.58799 -185.58799 1.6181272 0.91972274 5.7396572 -1.8049985 -185.58799 0 240900 -185.58813 -185.58813 1.1047601 0.84193951 0.47145076 2.00089 -185.58813 0 241000 -185.58815 -185.58815 -0.18059703 -0.10892289 -0.33993225 -0.092935938 -185.58815 0 241100 -185.58815 -185.58815 -0.010747361 -0.056319646 0.049213659 -0.025136095 -185.58815 0 241200 -185.58815 -185.58815 -0.040776456 -0.014913429 -0.071156966 -0.036258973 -185.58815 0 241300 -185.58815 -185.58815 0.0042129487 0.0013120728 0.0069473998 0.0043793734 -185.58815 0 241322 -185.58815 -185.58815 -1.5947753e-05 -0.00012086923 1.0906777e-05 6.2119199e-05 -185.58815 0 Loop time of 7.58195 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.587424081 -185.58815377 -185.58815377 Force two-norm initial, final = 0.311303 1.4853e-06 Force max component initial, final = 0.264584 5.03956e-07 Final line search alpha, max atom move = 1 5.03956e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8481 | 5.8481 | 5.8481 | 0.0 | 77.13 Neigh | 0.95309 | 0.95309 | 0.95309 | 0.0 | 12.57 Comm | 0.23546 | 0.23546 | 0.23546 | 0.0 | 3.11 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.28 Other | | 0.5236 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 188 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 : 241322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241322 -185.61002 -185.61002 -7.5293626 -26.114392 40.409157 -36.882853 -185.61002 0 241400 -185.61029 -185.61029 0.11632002 0.59632945 0.92395843 -1.1713278 -185.61029 0 241500 -185.6103 -185.6103 -0.078674993 0.06901317 -0.12928048 -0.17575767 -185.6103 0 241600 -185.6103 -185.6103 -0.085782279 -0.11329194 -0.07183462 -0.072220275 -185.6103 0 241700 -185.6103 -185.6103 0.022353215 0.012496247 0.044729277 0.0098341224 -185.6103 0 241800 -185.6103 -185.6103 -0.0022486795 -0.0052954665 0.010275468 -0.01172604 -185.6103 0 241900 -185.6103 -185.6103 -0.0029492716 -0.0051438349 -0.002840954 -0.00086302593 -185.6103 0 241929 -185.6103 -185.6103 -0.00019421293 -0.00096552336 -0.00012921266 0.00051209724 -185.6103 0 Loop time of 8.13685 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 = -185.610022882 -185.610300935 -185.610300935 Force two-norm initial, final = 0.254572 4.62387e-06 Force max component initial, final = 0.168476 4.02587e-06 Final line search alpha, max atom move = 1 4.02587e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5498 | 6.5498 | 6.5498 | 0.0 | 80.50 Neigh | 0.57202 | 0.57202 | 0.57202 | 0.0 | 7.03 Comm | 0.3321 | 0.3321 | 0.3321 | 0.0 | 4.08 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.01 Other | | 0.6815 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241929 -185.61675 -185.61675 -2.2791832 -39.866307 43.679994 -10.651236 -185.61675 0 242000 -185.61682 -185.61682 0.20325748 0.26231716 0.43216024 -0.084704974 -185.61682 0 242100 -185.61682 -185.61682 0.0069188829 0.012257956 0.011684766 -0.0031860728 -185.61682 0 242200 -185.61682 -185.61682 0.0020134656 -0.0019914872 -7.0983645e-05 0.0081028678 -185.61682 0 242300 -185.61682 -185.61682 2.8631392e-06 -0.00031176984 0.00022016306 0.00010019619 -185.61682 0 242400 -185.61682 -185.61682 -3.842083e-08 5.6875311e-07 -6.7103367e-07 -1.2981925e-08 -185.61682 0 242453 -185.61682 -185.61682 -1.7235987e-08 -4.6304064e-09 -2.8003922e-08 -1.9073632e-08 -185.61682 0 Loop time of 6.60237 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.616749174 -185.616824354 -185.616824354 Force two-norm initial, final = 0.250725 1.57673e-10 Force max component initial, final = 0.182101 1.16713e-10 Final line search alpha, max atom move = 1 1.16713e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9832 | 5.9832 | 5.9832 | 0.0 | 90.62 Neigh | 0.048653 | 0.048653 | 0.048653 | 0.0 | 0.74 Comm | 0.088495 | 0.088495 | 0.088495 | 0.0 | 1.34 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.02 Other | | 0.4808 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 242453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242453 -185.60971 -185.60971 -1.7978273 -58.884059 45.170469 8.3201089 -185.60971 0 242500 -185.6098 -185.6098 -0.36275405 -0.17120348 -0.55491493 -0.36214375 -185.6098 0 242600 -185.60981 -185.60981 0.10337323 0.024900483 0.25433006 0.030889153 -185.60981 0 242700 -185.60981 -185.60981 -0.013474729 -0.069070971 -0.11575099 0.14439777 -185.60981 0 242800 -185.60981 -185.60981 -0.060864771 -0.031215153 -0.075411273 -0.075967888 -185.60981 0 242900 -185.60981 -185.60981 -0.0034595095 -0.0044765849 0.01510809 -0.021010034 -185.60981 0 242954 -185.60981 -185.60981 -0.0016297908 -0.0036306368 0.0063398985 -0.0075986342 -185.60981 0 Loop time of 6.3272 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.609710539 -185.60980574 -185.60980574 Force two-norm initial, final = 0.311499 4.42705e-05 Force max component initial, final = 0.245482 3.16762e-05 Final line search alpha, max atom move = 1 3.16762e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.825 | 5.825 | 5.825 | 0.0 | 92.06 Neigh | 0.025453 | 0.025453 | 0.025453 | 0.0 | 0.40 Comm | 0.10372 | 0.10372 | 0.10372 | 0.0 | 1.64 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.02 Other | | 0.3717 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 242954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242954 -185.58828 -185.58828 7.2874705 -0.91309421 -13.649117 36.424622 -185.58828 0 243000 -185.58848 -185.58848 1.6652894 1.8402997 1.2803152 1.8752532 -185.58848 0 243100 -185.58851 -185.58851 2.6168821 3.548467 2.6582975 1.6438819 -185.58851 0 243200 -185.58851 -185.58851 0.0064520321 0.0021470933 -0.19359733 0.21080633 -185.58851 0 243300 -185.58851 -185.58851 -0.13128589 -0.10501706 -0.17442857 -0.11441203 -185.58851 0 243400 -185.58851 -185.58851 -0.0072684686 -0.0075434405 -0.023650273 0.0093883076 -185.58851 0 243500 -185.58851 -185.58851 -0.0027448848 -0.0048477175 -0.0049533573 0.0015664204 -185.58851 0 243600 -185.58851 -185.58851 -0.00081278367 -0.0013029299 -8.0259688e-05 -0.0010551614 -185.58851 0 243700 -185.58851 -185.58851 0.00043627778 -0.0025398756 0.0045655428 -0.00071683387 -185.58851 0 243800 -185.58851 -185.58851 1.3956678e-06 -6.0967811e-06 7.8883601e-08 1.0204901e-05 -185.58851 0 243900 -185.58851 -185.58851 -2.9313201e-06 -1.4761589e-06 -2.3080969e-06 -5.0097044e-06 -185.58851 0 244000 -185.58851 -185.58851 -6.0872409e-07 -2.1166651e-06 -1.19571e-06 1.4862028e-06 -185.58851 0 244100 -185.58851 -185.58851 -3.3674426e-08 -2.0701111e-08 -1.0335956e-07 2.3037396e-08 -185.58851 0 244200 -185.58851 -185.58851 -7.7204496e-09 1.0153296e-08 -1.6320435e-08 -1.6994209e-08 -185.58851 0 244261 -185.58851 -185.58851 5.3462995e-10 2.9150893e-10 1.8139462e-11 1.2942415e-09 -185.58851 0 Loop time of 16.7902 on 1 procs for 1307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.588276631 -185.588510519 -185.588510519 Force two-norm initial, final = 0.164897 9.79213e-12 Force max component initial, final = 0.151848 5.395e-12 Final line search alpha, max atom move = 1 5.395e-12 Iterations, force evaluations = 1307 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.008 | 15.008 | 15.008 | 0.0 | 89.38 Neigh | 0.26962 | 0.26962 | 0.26962 | 0.0 | 1.61 Comm | 0.38343 | 0.38343 | 0.38343 | 0.0 | 2.28 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0026803 | 0.0026803 | 0.0026803 | 0.0 | 0.02 Other | | 1.126 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 244261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244261 -185.5668 -185.5668 3.0626047 -65.086687 40.788957 33.485544 -185.5668 0 244300 -185.56707 -185.56707 -0.96981186 -2.432355 2.5099856 -2.9870661 -185.56707 0 244400 -185.5671 -185.5671 0.19583792 0.19583709 0.21846514 0.17321154 -185.5671 0 244500 -185.5671 -185.5671 -0.13507409 -0.24702811 -0.16923063 0.011036474 -185.5671 0 244600 -185.5671 -185.5671 -0.059662372 -0.07517254 -0.032050733 -0.071763842 -185.5671 0 244700 -185.5671 -185.5671 1.1387913e-05 0.0019276892 -0.0017476489 -0.00014587651 -185.5671 0 244800 -185.5671 -185.5671 0.00047707278 0.00058693837 0.00064770991 0.00019657006 -185.5671 0 244824 -185.5671 -185.5671 2.0432799e-05 -1.6925779e-05 -3.4639673e-05 0.00011286385 -185.5671 0 Loop time of 7.43327 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.566799166 -185.567099573 -185.567099573 Force two-norm initial, final = 0.350648 5.2522e-07 Force max component initial, final = 0.271353 4.70487e-07 Final line search alpha, max atom move = 1 4.70487e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3898 | 6.3898 | 6.3898 | 0.0 | 85.96 Neigh | 0.39947 | 0.39947 | 0.39947 | 0.0 | 5.37 Comm | 0.17211 | 0.17211 | 0.17211 | 0.0 | 2.32 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.017499 | 0.017499 | 0.017499 | 0.0 | 0.24 Other | | 0.4541 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 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 : 244824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244824 -185.53893 -185.53893 9.3981067 -59.159216 38.714746 48.63879 -185.53893 0 244900 -185.53936 -185.53936 -3.407415 -3.7192705 -2.8826573 -3.6203173 -185.53936 0 245000 -185.53938 -185.53938 0.69312788 1.4489471 1.4091216 -0.77868504 -185.53938 0 245100 -185.53939 -185.53939 0.63379991 1.3347024 1.1340627 -0.56736537 -185.53939 0 245200 -185.53939 -185.53939 -0.23021189 0.032274227 -0.91744964 0.19453973 -185.53939 0 245300 -185.53939 -185.53939 -0.057566799 -0.095758046 -0.024490758 -0.052451594 -185.53939 0 245400 -185.53939 -185.53939 -0.14097942 -0.22820852 -0.042985036 -0.15174469 -185.53939 0 245500 -185.53939 -185.53939 -0.01250648 0.007551504 -0.0061382965 -0.038932647 -185.53939 0 245600 -185.53939 -185.53939 0.0013843549 0.0001493121 0.00092018818 0.0030835646 -185.53939 0 245700 -185.53939 -185.53939 -7.1577474e-05 -4.7607674e-05 -0.00015345329 -1.3671454e-05 -185.53939 0 245800 -185.53939 -185.53939 -3.4607046e-06 5.0603448e-07 -5.0060513e-06 -5.8820969e-06 -185.53939 0 245900 -185.53939 -185.53939 -2.0855707e-09 -1.393745e-08 9.8704593e-10 6.6936923e-09 -185.53939 0 246000 -185.53939 -185.53939 -1.7850351e-08 -1.2178947e-08 -2.5208949e-08 -1.6163156e-08 -185.53939 0 246023 -185.53939 -185.53939 3.4645646e-09 -4.0582406e-08 4.0370136e-08 1.0605964e-08 -185.53939 0 Loop time of 16.5212 on 1 procs for 1199 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.538927871 -185.539391925 -185.539391925 Force two-norm initial, final = 0.359966 2.50939e-10 Force max component initial, final = 0.246648 1.69271e-10 Final line search alpha, max atom move = 1 1.69271e-10 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.39 | 13.39 | 13.39 | 0.0 | 81.05 Neigh | 1.4989 | 1.4989 | 1.4989 | 0.0 | 9.07 Comm | 0.53404 | 0.53404 | 0.53404 | 0.0 | 3.23 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0024407 | 0.0024407 | 0.0024407 | 0.0 | 0.01 Other | | 1.096 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 302 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 : 246023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246023 -185.50822 -185.50822 10.649091 -56.611756 35.022246 53.536784 -185.50822 0 246100 -185.50872 -185.50872 -0.76997435 -0.13363524 -5.4127063 3.2364184 -185.50872 0 246200 -185.50874 -185.50874 0.38068761 0.088249976 -0.14432742 1.1981403 -185.50874 0 246300 -185.50874 -185.50874 0.090395601 0.12714121 0.20171114 -0.057665553 -185.50874 0 246400 -185.50874 -185.50874 -0.095275643 -0.20258801 -0.054942694 -0.02829622 -185.50874 0 246500 -185.50874 -185.50874 -0.00016659867 -0.00013800505 -0.00032180743 -3.9983534e-05 -185.50874 0 246600 -185.50874 -185.50874 8.9670904e-08 -1.0684455e-06 2.3006862e-05 -2.1669404e-05 -185.50874 0 246700 -185.50874 -185.50874 1.168136e-06 1.3610452e-05 -9.3704162e-07 -9.1690029e-06 -185.50874 0 246717 -185.50874 -185.50874 5.7906211e-06 2.6315168e-06 4.2390975e-06 1.0501249e-05 -185.50874 0 Loop time of 9.15702 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.508216404 -185.508741791 -185.508741791 Force two-norm initial, final = 0.358777 4.8613e-08 Force max component initial, final = 0.236046 4.37805e-08 Final line search alpha, max atom move = 1 4.37805e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0593 | 8.0593 | 8.0593 | 0.0 | 88.01 Neigh | 0.23035 | 0.23035 | 0.23035 | 0.0 | 2.52 Comm | 0.19227 | 0.19227 | 0.19227 | 0.0 | 2.10 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.02 Other | | 0.6734 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 246717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246717 -185.47797 -185.47797 16.860076 -43.114006 36.407506 57.286726 -185.47797 0 246800 -185.47845 -185.47845 2.6843883 -0.4385585 2.5778016 5.9139219 -185.47845 0 246900 -185.47848 -185.47848 2.3308669 1.6708573 1.3770109 3.9447324 -185.47848 0 247000 -185.47849 -185.47849 1.3519494 0.75166924 0.98061226 2.3235667 -185.47849 0 247100 -185.4785 -185.4785 0.23438839 0.027830385 0.36988241 0.30545236 -185.4785 0 247200 -185.4785 -185.4785 0.030270946 0.17135068 -0.049471546 -0.031066292 -185.4785 0 247300 -185.4785 -185.4785 0.0012600482 -0.021920711 0.013759653 0.011941202 -185.4785 0 247400 -185.4785 -185.4785 -0.0054758538 0.0057089625 -0.011455795 -0.010680729 -185.4785 0 247500 -185.4785 -185.4785 -0.00038779005 -0.00059536702 -0.00041986777 -0.00014813535 -185.4785 0 247600 -185.4785 -185.4785 -8.6014034e-07 -2.2695688e-06 1.3124771e-06 -1.6233293e-06 -185.4785 0 247700 -185.4785 -185.4785 -9.4954672e-08 1.9271985e-07 -3.9916677e-07 -7.84171e-08 -185.4785 0 247800 -185.4785 -185.4785 5.7442932e-10 1.0731945e-09 -4.453911e-10 1.0954845e-09 -185.4785 0 247900 -185.4785 -185.4785 -1.4954609e-10 -2.0402391e-10 -2.7497773e-10 3.0363383e-11 -185.4785 0 247959 -185.4785 -185.4785 1.3533812e-10 1.1296774e-10 2.0926828e-10 8.3778335e-11 -185.4785 0 Loop time of 17.657 on 1 procs for 1242 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.47796745 -185.478499256 -185.478499256 Force two-norm initial, final = 0.338061 1.29018e-12 Force max component initial, final = 0.238883 8.72602e-13 Final line search alpha, max atom move = 1 8.72602e-13 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.031 | 14.031 | 14.031 | 0.0 | 79.46 Neigh | 1.861 | 1.861 | 1.861 | 0.0 | 10.54 Comm | 0.6679 | 0.6679 | 0.6679 | 0.0 | 3.78 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.022865 | 0.022865 | 0.022865 | 0.0 | 0.13 Other | | 1.074 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 437 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247959 -185.45203 -185.45203 9.2411794 -42.419553 24.084762 46.05833 -185.45203 0 248000 -185.45238 -185.45238 -0.62965453 -0.094323994 -1.8668638 0.072224163 -185.45238 0 248100 -185.45242 -185.45242 -0.42057082 -0.62984768 -0.50177528 -0.1300895 -185.45242 0 248200 -185.45243 -185.45243 0.37826826 0.27157871 0.18154798 0.6816781 -185.45243 0 248300 -185.45243 -185.45243 0.12935797 0.10203808 0.099488503 0.18654731 -185.45243 0 248400 -185.45243 -185.45243 -3.2831711e-05 -0.0046884462 -0.0036619168 0.0082518679 -185.45243 0 248500 -185.45243 -185.45243 0.00070762136 -0.0059641936 0.010312869 -0.0022258114 -185.45243 0 248600 -185.45243 -185.45243 3.79198e-06 -8.8672442e-06 7.8787204e-06 1.2364464e-05 -185.45243 0 248645 -185.45243 -185.45243 0.00015373106 0.00018281014 3.7086876e-05 0.00024129616 -185.45243 0 Loop time of 9.21022 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 = -185.452028838 -185.45242579 -185.45242579 Force two-norm initial, final = 0.282145 1.27295e-06 Force max component initial, final = 0.19209 1.00627e-06 Final line search alpha, max atom move = 1 1.00627e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9948 | 7.9948 | 7.9948 | 0.0 | 86.80 Neigh | 0.4201 | 0.4201 | 0.4201 | 0.0 | 4.56 Comm | 0.28369 | 0.28369 | 0.28369 | 0.0 | 3.08 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.02 Other | | 0.51 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 248645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248645 -185.43282 -185.43282 4.6509359 -37.156135 16.223903 34.88504 -185.43282 0 248700 -185.43302 -185.43302 -0.16432597 -1.7418098 0.080726244 1.1681056 -185.43302 0 248800 -185.43303 -185.43303 -0.062200648 -0.92433771 -0.070029878 0.80776564 -185.43303 0 248900 -185.43303 -185.43303 -0.042057801 -0.057301591 -0.029204736 -0.039667076 -185.43303 0 249000 -185.43303 -185.43303 0.0037291364 0.010963186 0.010776438 -0.010552215 -185.43303 0 249100 -185.43303 -185.43303 0.00017400471 0.0015192099 0.00088903756 -0.0018862333 -185.43303 0 249200 -185.43303 -185.43303 9.7834586e-06 0.00031750273 -0.0002209895 -6.7162852e-05 -185.43303 0 249300 -185.43303 -185.43303 -7.8306718e-08 1.5757903e-06 4.6160293e-07 -2.2723134e-06 -185.43303 0 249400 -185.43303 -185.43303 2.7045613e-09 2.4775194e-08 -1.4951514e-08 -1.7099955e-09 -185.43303 0 249500 -185.43303 -185.43303 3.7206509e-10 5.1148015e-10 4.9038609e-10 1.1432904e-10 -185.43303 0 249564 -185.43303 -185.43303 -9.6019705e-11 2.6138325e-10 1.4129653e-10 -6.907389e-10 -185.43303 0 Loop time of 11.8959 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.432824715 -185.433032788 -185.433032788 Force two-norm initial, final = 0.22476 3.51154e-12 Force max component initial, final = 0.154981 2.88086e-12 Final line search alpha, max atom move = 1 2.88086e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.483 | 10.483 | 10.483 | 0.0 | 88.13 Neigh | 0.41853 | 0.41853 | 0.41853 | 0.0 | 3.52 Comm | 0.31257 | 0.31257 | 0.31257 | 0.0 | 2.63 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0018795 | 0.0018795 | 0.0018795 | 0.0 | 0.02 Other | | 0.6792 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 249564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249564 -185.42129 -185.42129 9.9667018 -7.9393317 10.754987 27.08445 -185.42129 0 249600 -185.42138 -185.42138 1.8563405 0.88223368 -2.1789988 6.8657865 -185.42138 0 249700 -185.42139 -185.42139 -0.54815214 -0.49099549 -1.1561138 0.002652846 -185.42139 0 249800 -185.42139 -185.42139 0.0024778118 0.021739143 0.066413722 -0.08071943 -185.42139 0 249900 -185.42139 -185.42139 0.18993737 0.24388683 0.18428194 0.14164334 -185.42139 0 250000 -185.42139 -185.42139 -0.00047469747 0.00059369107 0.00099018024 -0.0030079637 -185.42139 0 250100 -185.42139 -185.42139 -3.4889357e-05 -4.8415772e-05 -5.6445572e-05 1.9327384e-07 -185.42139 0 250200 -185.42139 -185.42139 -6.6179414e-06 -2.8790301e-06 -8.6457305e-06 -8.3290636e-06 -185.42139 0 250300 -185.42139 -185.42139 -1.8559603e-08 5.5777813e-07 -9.8259735e-07 3.6914041e-07 -185.42139 0 250400 -185.42139 -185.42139 -4.6909857e-09 2.1953497e-09 -1.3441536e-08 -2.8267706e-09 -185.42139 0 250450 -185.42139 -185.42139 -4.2848447e-10 -4.1983143e-10 -5.0979584e-10 -3.5582614e-10 -185.42139 0 Loop time of 11.285 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 = -185.421290827 -185.421391108 -185.421391108 Force two-norm initial, final = 0.12736 4.53592e-12 Force max component initial, final = 0.112976 2.1266e-12 Final line search alpha, max atom move = 1 2.1266e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.272 | 10.272 | 10.272 | 0.0 | 91.03 Neigh | 0.22483 | 0.22483 | 0.22483 | 0.0 | 1.99 Comm | 0.2594 | 0.2594 | 0.2594 | 0.0 | 2.30 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.02 Other | | 0.5263 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 250450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250450 -185.41774 -185.41774 7.227098 4.8277027 3.7685259 13.085065 -185.41774 0 250500 -185.41777 -185.41777 0.15038542 0.17857549 0.22153762 0.051043145 -185.41777 0 250600 -185.41777 -185.41777 0.097296632 0.24213088 0.36226642 -0.3125074 -185.41777 0 250700 -185.41777 -185.41777 0.19715834 0.15367932 0.20165697 0.23613872 -185.41777 0 250800 -185.41777 -185.41777 -0.10155544 -0.18344871 -0.24817848 0.12696085 -185.41777 0 250900 -185.41777 -185.41777 -0.024705356 -0.21971094 0.060708818 0.084886057 -185.41777 0 251000 -185.41777 -185.41777 0.00093647928 0.0030656088 -0.0062282801 0.0059721091 -185.41777 0 251100 -185.41777 -185.41777 0.007996437 0.01054405 0.0023984148 0.011046847 -185.41777 0 251200 -185.41777 -185.41777 -7.5776837e-05 -8.0972526e-05 -6.6808829e-05 -7.9549157e-05 -185.41777 0 251300 -185.41777 -185.41777 2.6462673e-06 1.9314037e-06 2.4593379e-06 3.5480604e-06 -185.41777 0 251400 -185.41777 -185.41777 1.2852842e-06 -6.5393892e-06 -2.8560393e-06 1.3251281e-05 -185.41777 0 251500 -185.41777 -185.41777 -2.5244057e-08 -5.5398459e-08 -4.071475e-08 2.038104e-08 -185.41777 0 251600 -185.41777 -185.41777 1.1175651e-08 1.0044209e-07 -1.6483609e-08 -5.0431526e-08 -185.41777 0 251700 -185.41777 -185.41777 -3.9738639e-09 -4.3291729e-09 -4.5800348e-10 -7.1344152e-09 -185.41777 0 251734 -185.41777 -185.41777 -5.8445308e-09 9.483325e-09 -2.1588576e-08 -5.4283412e-09 -185.41777 0 Loop time of 16.1902 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 = -185.417742299 -185.417768648 -185.417768648 Force two-norm initial, final = 0.0608636 1.01149e-10 Force max component initial, final = 0.0545861 9.00654e-11 Final line search alpha, max atom move = 1 9.00654e-11 Iterations, force evaluations = 1284 2567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.378 | 14.378 | 14.378 | 0.0 | 88.80 Neigh | 0.11772 | 0.11772 | 0.11772 | 0.0 | 0.73 Comm | 0.50722 | 0.50722 | 0.50722 | 0.0 | 3.13 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.023006 | 0.023006 | 0.023006 | 0.0 | 0.14 Other | | 1.164 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251734 -185.42233 -185.42233 -1.6349014 -2.0955964 -5.7312165 2.9221087 -185.42233 0 251800 -185.42234 -185.42234 0.16479747 0.4468815 0.34088889 -0.29337797 -185.42234 0 251900 -185.42234 -185.42234 -0.0032875215 0.023728238 0.049299088 -0.08288989 -185.42234 0 252000 -185.42234 -185.42234 0.0035050366 0.071867939 0.050073099 -0.11142593 -185.42234 0 252100 -185.42234 -185.42234 -0.00097772291 -0.0015398883 -0.00044073781 -0.00095254268 -185.42234 0 252200 -185.42234 -185.42234 -6.4827808e-06 -3.5026294e-06 -7.826276e-06 -8.119437e-06 -185.42234 0 252300 -185.42234 -185.42234 -9.262254e-07 2.7684158e-06 2.4466876e-06 -7.9937796e-06 -185.42234 0 252344 -185.42234 -185.42234 -1.3780211e-07 -1.5516314e-07 -1.4343858e-07 -1.1480462e-07 -185.42234 0 Loop time of 7.69485 on 1 procs for 610 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 = -185.422331476 -185.422341777 -185.422341777 Force two-norm initial, final = 0.0291213 1.01242e-09 Force max component initial, final = 0.02391 6.4732e-10 Final line search alpha, max atom move = 1 6.4732e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0409 | 7.0409 | 7.0409 | 0.0 | 91.50 Neigh | 0.02817 | 0.02817 | 0.02817 | 0.0 | 0.37 Comm | 0.26867 | 0.26867 | 0.26867 | 0.0 | 3.49 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.02 Other | | 0.3556 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 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 : 252344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252344 -185.43513 -185.43513 -16.706109 3.1053898 -13.645929 -39.577788 -185.43513 0 252400 -185.43527 -185.43527 -0.56962965 -0.64244389 -0.61386605 -0.452579 -185.43527 0 252500 -185.43528 -185.43528 -1.2683341 -0.75677823 -0.95553998 -2.0926842 -185.43528 0 252600 -185.43529 -185.43529 -0.29983106 0.092470173 0.154653 -1.1466164 -185.43529 0 252700 -185.43529 -185.43529 -0.0094429598 -0.026644987 -0.031457306 0.029773414 -185.43529 0 252800 -185.43529 -185.43529 0.1569873 0.079313442 0.086924783 0.30472369 -185.43529 0 252900 -185.43529 -185.43529 -0.0044058105 0.00086332253 0.0075080174 -0.021588772 -185.43529 0 253000 -185.43529 -185.43529 -0.00054831113 0.00016955451 -0.0043017024 0.0024872145 -185.43529 0 253100 -185.43529 -185.43529 -2.3106206e-05 0.00036568137 -0.00050466336 6.966338e-05 -185.43529 0 253200 -185.43529 -185.43529 1.6813303e-06 1.0137703e-06 6.653823e-07 3.3648383e-06 -185.43529 0 253282 -185.43529 -185.43529 2.5586653e-07 4.613557e-08 3.479414e-08 6.8666989e-07 -185.43529 0 Loop time of 12.526 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 = -185.435127655 -185.435292138 -185.435292138 Force two-norm initial, final = 0.1763 2.89824e-09 Force max component initial, final = 0.165112 2.86466e-09 Final line search alpha, max atom move = 1 2.86466e-09 Iterations, force evaluations = 938 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.415 | 10.415 | 10.415 | 0.0 | 83.14 Neigh | 0.97483 | 0.97483 | 0.97483 | 0.0 | 7.78 Comm | 0.34466 | 0.34466 | 0.34466 | 0.0 | 2.75 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0018377 | 0.0018377 | 0.0018377 | 0.0 | 0.01 Other | | 0.7897 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 173 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253282 -185.45526 -185.45526 1.1508 39.425109 -16.869467 -19.103242 -185.45526 0 253300 -185.45541 -185.45541 -0.47987685 0.17529951 -0.38493898 -1.2299911 -185.45541 0 253400 -185.45543 -185.45543 0.084931676 0.1227261 0.04386844 0.088200487 -185.45543 0 253500 -185.45543 -185.45543 -0.10253608 -0.25030242 -0.23256726 0.17526144 -185.45543 0 253600 -185.45543 -185.45543 -0.093204067 -0.10227903 -0.13251786 -0.04481531 -185.45543 0 253700 -185.45543 -185.45543 -0.024992162 -0.090238198 0.015820892 -0.00055917815 -185.45543 0 253800 -185.45543 -185.45543 -0.004767298 -0.0024424296 -0.0035260752 -0.0083333892 -185.45543 0 253900 -185.45543 -185.45543 0.0070971547 0.020337722 -0.0005209285 0.0014746708 -185.45543 0 254000 -185.45543 -185.45543 -1.4684305e-05 -1.9817765e-05 3.9027589e-05 -6.3262739e-05 -185.45543 0 254100 -185.45543 -185.45543 5.1137226e-06 1.3648963e-06 7.9885094e-06 5.9877622e-06 -185.45543 0 254200 -185.45543 -185.45543 2.21305e-10 3.1136209e-09 -7.4965277e-10 -1.7000531e-09 -185.45543 0 254300 -185.45543 -185.45543 2.0402046e-09 -2.4332245e-10 -3.6775852e-09 1.0041522e-08 -185.45543 0 254377 -185.45543 -185.45543 -9.0990098e-10 -1.7774808e-09 -1.3269739e-09 3.7475179e-10 -185.45543 0 Loop time of 13.9644 on 1 procs for 1095 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.455256304 -185.455427738 -185.455427738 Force two-norm initial, final = 0.197532 9.57258e-12 Force max component initial, final = 0.164451 7.41278e-12 Final line search alpha, max atom move = 1 7.41278e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.417 | 12.417 | 12.417 | 0.0 | 88.92 Neigh | 0.20823 | 0.20823 | 0.20823 | 0.0 | 1.49 Comm | 0.1885 | 0.1885 | 0.1885 | 0.0 | 1.35 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.022547 | 0.022547 | 0.022547 | 0.0 | 0.16 Other | | 1.127 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254377 -185.48138 -185.48138 -9.1233067 41.221001 -24.525951 -44.064969 -185.48138 0 254400 -185.48169 -185.48169 -2.4354652 -5.7428519 -11.483761 9.9202169 -185.48169 0 254500 -185.48174 -185.48174 0.74324876 1.5781715 1.4539823 -0.80240747 -185.48174 0 254600 -185.48175 -185.48175 0.75406428 1.5489574 1.4510768 -0.73784139 -185.48175 0 254700 -185.48175 -185.48175 0.50765911 0.25362099 0.2805559 0.98880045 -185.48175 0 254800 -185.48175 -185.48175 0.24412162 0.28165777 0.43969551 0.011011568 -185.48175 0 254900 -185.48175 -185.48175 -0.025825635 0.039853128 0.19296448 -0.31029452 -185.48175 0 255000 -185.48175 -185.48175 -0.059455397 0.090084723 -0.0093844912 -0.25906642 -185.48175 0 255100 -185.48175 -185.48175 -0.044648625 -0.050054376 -0.04886645 -0.035025049 -185.48175 0 255200 -185.48176 -185.48176 0.0048767725 0.024470359 0.013731103 -0.023571145 -185.48176 0 255300 -185.48176 -185.48176 -0.002959888 -0.0025513545 -0.00055417252 -0.0057741372 -185.48176 0 255400 -185.48176 -185.48176 -0.0016235655 -0.00520741 -0.00087683023 0.0012135438 -185.48176 0 255445 -185.48176 -185.48176 9.3781474e-06 2.0591466e-05 -1.7237147e-06 9.2666908e-06 -185.48176 0 Loop time of 14.8522 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.481377175 -185.48175544 -185.48175544 Force two-norm initial, final = 0.27398 3.72479e-06 Force max component initial, final = 0.183805 9.68464e-07 Final line search alpha, max atom move = 0.5 4.84232e-07 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.302 | 12.302 | 12.302 | 0.0 | 82.83 Neigh | 1.2331 | 1.2331 | 1.2331 | 0.0 | 8.30 Comm | 0.34358 | 0.34358 | 0.34358 | 0.0 | 2.31 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0022333 | 0.0022333 | 0.0022333 | 0.0 | 0.02 Other | | 0.9708 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 294 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255445 -185.51134 -185.51134 -12.383124 44.075045 -30.481186 -50.74323 -185.51134 0 255500 -185.51179 -185.51179 -0.54906293 -0.95502078 -0.48979747 -0.20237054 -185.51179 0 255600 -185.51181 -185.51181 -0.0077563822 -0.037472319 -0.10164997 0.11585314 -185.51181 0 255700 -185.51181 -185.51181 -0.0067403124 0.0087195319 -0.026868813 -0.0020716567 -185.51181 0 255800 -185.51181 -185.51181 0.0075899906 0.0064245459 0.008395402 0.007950024 -185.51181 0 255900 -185.51181 -185.51181 -0.0016310026 -0.0020692394 -0.0025578255 -0.00026594297 -185.51181 0 255915 -185.51181 -185.51181 4.8066898e-07 -0.00028597898 0.00026064032 2.6780669e-05 -185.51181 0 Loop time of 6.33603 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.511339626 -185.511808009 -185.511808009 Force two-norm initial, final = 0.310477 1.79157e-06 Force max component initial, final = 0.211644 1.19234e-06 Final line search alpha, max atom move = 1 1.19234e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3112 | 5.3112 | 5.3112 | 0.0 | 83.83 Neigh | 0.33333 | 0.33333 | 0.33333 | 0.0 | 5.26 Comm | 0.20886 | 0.20886 | 0.20886 | 0.0 | 3.30 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.01 Other | | 0.4815 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 84 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 : 255915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255915 -185.5418 -185.5418 -4.2103515 58.615811 -33.915713 -37.331153 -185.5418 0 256000 -185.54222 -185.54222 1.1799989 0.87542114 -0.19329729 2.8578727 -185.54222 0 256100 -185.54223 -185.54223 -0.5848164 -1.1962303 -1.0342259 0.47600703 -185.54223 0 256200 -185.54223 -185.54223 0.089624678 0.23835714 0.33755098 -0.30703409 -185.54223 0 256300 -185.54223 -185.54223 -0.026475193 0.032511086 -0.017238043 -0.094698621 -185.54223 0 256400 -185.54223 -185.54223 -0.044983209 -0.028170177 -0.063900643 -0.042878807 -185.54223 0 256500 -185.54223 -185.54223 0.00040539115 0.00085939769 0.00038793302 -3.115726e-05 -185.54223 0 256600 -185.54223 -185.54223 0.0001996334 0.00018185005 0.00025237725 0.00016467289 -185.54223 0 256633 -185.54223 -185.54223 -3.8772965e-06 -4.5712822e-06 -3.2941278e-06 -3.7664796e-06 -185.54223 0 Loop time of 9.68181 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.541802052 -185.542233194 -185.542233194 Force two-norm initial, final = 0.324973 2.89155e-07 Force max component initial, final = 0.244452 5.62884e-08 Final line search alpha, max atom move = 0.5 2.81442e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0245 | 8.0245 | 8.0245 | 0.0 | 82.88 Neigh | 0.70786 | 0.70786 | 0.70786 | 0.0 | 7.31 Comm | 0.22494 | 0.22494 | 0.22494 | 0.0 | 2.32 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.02 Other | | 0.7228 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 130 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256633 -185.56947 -185.56947 -9.2323646 56.955736 -37.759384 -46.893446 -185.56947 0 256700 -185.5699 -185.5699 -0.093767193 0.92471597 0.10253655 -1.3085541 -185.5699 0 256800 -185.56992 -185.56992 -0.079538827 0.042666656 -0.14071635 -0.14056679 -185.56992 0 256900 -185.56992 -185.56992 0.027537604 -0.001640258 0.078322659 0.0059304108 -185.56992 0 257000 -185.56992 -185.56992 -0.0029508539 -0.0080091366 0.0030277102 -0.0038711353 -185.56992 0 257100 -185.56992 -185.56992 0.00040398114 0.00021479181 0.00017413816 0.00082301344 -185.56992 0 257200 -185.56992 -185.56992 -7.0009689e-06 1.3004829e-05 -4.5285029e-06 -2.9479233e-05 -185.56992 0 257234 -185.56992 -185.56992 -4.4038094e-06 1.212536e-05 4.5238105e-06 -2.9860599e-05 -185.56992 0 Loop time of 8.00849 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.569472367 -185.569916986 -185.569916986 Force two-norm initial, final = 0.347686 1.4346e-07 Force max component initial, final = 0.237518 1.24539e-07 Final line search alpha, max atom move = 1 1.24539e-07 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7803 | 6.7803 | 6.7803 | 0.0 | 84.66 Neigh | 0.55055 | 0.55055 | 0.55055 | 0.0 | 6.87 Comm | 0.17588 | 0.17588 | 0.17588 | 0.0 | 2.20 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.27 Other | | 0.4799 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 103 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 : 257234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257234 -185.5907 -185.5907 -6.8682476 55.517769 -40.041083 -36.081429 -185.5907 0 257300 -185.59098 -185.59098 4.0018175 5.4922569 1.4552543 5.0579414 -185.59098 0 257400 -185.591 -185.591 -0.17534551 -0.28647437 -0.21699806 -0.022564104 -185.591 0 257500 -185.591 -185.591 -0.0045732045 -0.050696124 -0.0088529238 0.045829434 -185.591 0 257600 -185.591 -185.591 -0.014415874 -0.01459993 -0.013057626 -0.015590066 -185.591 0 257700 -185.591 -185.591 0.00034649388 0.00038218484 0.00039683162 0.00026046517 -185.591 0 257800 -185.591 -185.591 2.288712e-07 6.7533891e-07 2.2012162e-06 -2.1899415e-06 -185.591 0 257900 -185.591 -185.591 1.4918854e-09 5.7655412e-10 5.5540447e-09 -1.6549425e-09 -185.591 0 257910 -185.591 -185.591 2.2901676e-08 1.593966e-08 2.5689432e-08 2.7075936e-08 -185.591 0 Loop time of 8.93507 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 = -185.590698383 -185.590996268 -185.590996268 Force two-norm initial, final = 0.324012 1.70338e-10 Force max component initial, final = 0.231503 1.12914e-10 Final line search alpha, max atom move = 1 1.12914e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6817 | 7.6817 | 7.6817 | 0.0 | 85.97 Neigh | 0.48263 | 0.48263 | 0.48263 | 0.0 | 5.40 Comm | 0.24008 | 0.24008 | 0.24008 | 0.0 | 2.69 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.02 Other | | 0.529 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22513 ave 22513 max 22513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22513 Ave neighs/atom = 194.078 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257910 -185.60173 -185.60173 -3.3570778 49.864654 -40.765595 -19.170292 -185.60173 0 258000 -185.60189 -185.60189 0.71289299 0.54932527 0.23624826 1.3531055 -185.60189 0 258100 -185.6019 -185.6019 -0.042318948 0.048909605 -0.042188176 -0.13367827 -185.6019 0 258200 -185.6019 -185.6019 0.069456451 0.09722296 0.0092200663 0.10192633 -185.6019 0 258300 -185.6019 -185.6019 -0.013417056 0.0029668759 0.0082247454 -0.05144279 -185.6019 0 258400 -185.6019 -185.6019 0.033332904 0.039783381 0.021614552 0.038600779 -185.6019 0 258500 -185.6019 -185.6019 -0.0027754021 0.0009956105 -0.0076032377 -0.001718579 -185.6019 0 258501 -185.6019 -185.6019 0.0020713951 -0.0023188349 0.0019503751 0.0065826449 -185.6019 0 Loop time of 7.6908 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.601733753 -185.601901469 -185.601901469 Force two-norm initial, final = 0.280688 3.75693e-05 Force max component initial, final = 0.207917 2.74487e-05 Final line search alpha, max atom move = 1 2.74487e-05 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9184 | 6.9184 | 6.9184 | 0.0 | 89.96 Neigh | 0.13965 | 0.13965 | 0.13965 | 0.0 | 1.82 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 1.98 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.02 Other | | 0.479 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 258501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258501 -185.59984 -185.59984 -5.2024456 37.616296 -41.813821 -11.409811 -185.59984 0 258600 -185.59989 -185.59989 0.21036273 0.33884878 0.25279351 0.039445903 -185.59989 0 258700 -185.59989 -185.59989 -0.017315546 0.066888622 0.087262896 -0.20609816 -185.59989 0 258800 -185.59989 -185.59989 -0.044618745 0.019571563 0.019345733 -0.17277353 -185.59989 0 258900 -185.59989 -185.59989 0.040258281 -0.0059932981 -0.011226881 0.13799502 -185.59989 0 259000 -185.59989 -185.59989 -0.00019971404 0.0054356854 0.0078315792 -0.013866407 -185.59989 0 259086 -185.59989 -185.59989 -0.0014764851 -0.0023248736 0.0033048784 -0.00540946 -185.59989 0 Loop time of 7.51788 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.599835956 -185.599889904 -185.599889904 Force two-norm initial, final = 0.23933 3.55889e-05 Force max component initial, final = 0.174334 2.25536e-05 Final line search alpha, max atom move = 1 2.25536e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7089 | 6.7089 | 6.7089 | 0.0 | 89.24 Neigh | 0.0856 | 0.0856 | 0.0856 | 0.0 | 1.14 Comm | 0.26453 | 0.26453 | 0.26453 | 0.0 | 3.52 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.02 Other | | 0.4574 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 259086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259086 -185.58245 -185.58245 -6.1505805 24.444499 -43.717592 0.82135095 -185.58245 0 259100 -185.58258 -185.58258 0.53900962 0.35537904 -0.20467158 1.4663214 -185.58258 0 259200 -185.58262 -185.58262 -0.094673957 -1.8855059 -0.56003483 2.1615189 -185.58262 0 259300 -185.58262 -185.58262 0.08399697 -0.17691725 0.065620724 0.36328744 -185.58262 0 259400 -185.58263 -185.58263 -0.027183455 -0.070848342 -0.17476475 0.16406273 -185.58263 0 259500 -185.58263 -185.58263 -0.057536912 -0.030456161 0.019341473 -0.16149605 -185.58263 0 259600 -185.58263 -185.58263 -0.01720466 0.0022935129 -0.030114197 -0.023793295 -185.58263 0 259700 -185.58263 -185.58263 -0.036172256 -0.018448889 -0.066758825 -0.023309053 -185.58263 0 259800 -185.58263 -185.58263 -0.0010909979 0.0017084029 -0.0012813315 -0.0037000652 -185.58263 0 259870 -185.58263 -185.58263 -0.0010123916 0.00042930208 0.0003563158 -0.0038227926 -185.58263 0 Loop time of 10.3128 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 = -185.582445158 -185.582627996 -185.582627996 Force two-norm initial, final = 0.210143 1.61187e-05 Force max component initial, final = 0.182263 1.59367e-05 Final line search alpha, max atom move = 1 1.59367e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2051 | 9.2051 | 9.2051 | 0.0 | 89.26 Neigh | 0.21031 | 0.21031 | 0.21031 | 0.0 | 2.04 Comm | 0.246 | 0.246 | 0.246 | 0.0 | 2.39 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.02 Other | | 0.6496 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259870 -185.54913 -185.54913 13.376594 15.624363 -31.957501 56.46292 -185.54913 0 259900 -185.54966 -185.54966 -3.7520016 -4.4017746 -4.1205447 -2.7336854 -185.54966 0 260000 -185.54971 -185.54971 0.51788747 0.052329017 0.54421409 0.95711931 -185.54971 0 260100 -185.54971 -185.54971 0.0082390911 0.0093533737 -0.01539601 0.030759909 -185.54971 0 260200 -185.54971 -185.54971 -0.04312108 -0.058985075 -0.035494604 -0.034883561 -185.54971 0 260270 -185.54971 -185.54971 -9.2242459e-05 -0.0029249467 -0.0024352587 0.005083478 -185.54971 0 Loop time of 5.40223 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.549132534 -185.549709384 -185.549709384 Force two-norm initial, final = 0.282152 2.81053e-05 Force max component initial, final = 0.235388 2.11902e-05 Final line search alpha, max atom move = 1 2.11902e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5307 | 4.5307 | 4.5307 | 0.0 | 83.87 Neigh | 0.33779 | 0.33779 | 0.33779 | 0.0 | 6.25 Comm | 0.15162 | 0.15162 | 0.15162 | 0.0 | 2.81 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.02 Other | | 0.3812 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260270 -185.50152 -185.50152 14.157265 -3.3162332 -36.189919 81.977945 -185.50152 0 260300 -185.50257 -185.50257 3.7713932 5.5749547 6.6927903 -0.95356528 -185.50257 0 260400 -185.50269 -185.50269 0.78902981 1.473621 1.1495391 -0.25607066 -185.50269 0 260500 -185.50275 -185.50275 -0.1329065 0.10537457 -0.061060336 -0.44303372 -185.50275 0 260600 -185.50275 -185.50275 0.18120601 0.12025568 0.21336064 0.2100017 -185.50275 0 260700 -185.50275 -185.50275 -0.075636768 -0.22350326 -0.068593898 0.065186854 -185.50275 0 260800 -185.50275 -185.50275 -0.0067480684 -0.033681175 0.010941371 0.0024955995 -185.50275 0 260900 -185.50275 -185.50275 -0.011794024 -0.017760481 -0.028507721 0.010886131 -185.50275 0 261000 -185.50275 -185.50275 0.0089609154 0.00012267616 0.0099419305 0.01681814 -185.50275 0 261036 -185.50275 -185.50275 -0.00081798711 0.00057701481 -0.00019151085 -0.0028394653 -185.50275 0 Loop time of 10.7148 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.501515945 -185.502748154 -185.502748154 Force two-norm initial, final = 0.379843 1.26202e-05 Force max component initial, final = 0.341797 1.18364e-05 Final line search alpha, max atom move = 1 1.18364e-05 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5636 | 8.5636 | 8.5636 | 0.0 | 79.92 Neigh | 1.1405 | 1.1405 | 1.1405 | 0.0 | 10.64 Comm | 0.40957 | 0.40957 | 0.40957 | 0.0 | 3.82 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.01 Other | | 0.5993 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 234 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261036 -185.44265 -185.44265 22.282448 -17.851337 -24.433623 109.1323 -185.44265 0 261100 -185.44452 -185.44452 5.3303186 5.2116197 3.1804978 7.5988381 -185.44452 0 261200 -185.44459 -185.44459 4.3947603 2.7101689 2.8943527 7.5797594 -185.44459 0 261300 -185.44463 -185.44463 0.95878344 0.60370778 0.6285675 1.644075 -185.44463 0 261400 -185.44464 -185.44464 0.1207299 0.2654273 0.070153775 0.026608637 -185.44464 0 261500 -185.44464 -185.44464 0.093497981 0.50315749 0.020428697 -0.24309225 -185.44464 0 261600 -185.44464 -185.44464 0.0011278443 0.0064055455 -0.017527373 0.01450536 -185.44464 0 261700 -185.44464 -185.44464 0.00019686369 -0.0076691773 0.0035747607 0.0046850077 -185.44464 0 261800 -185.44464 -185.44464 0.00077312366 -0.014644307 0.011432972 0.0055307055 -185.44464 0 261900 -185.44464 -185.44464 6.2808181e-05 5.9056919e-05 2.8227975e-05 0.00010113965 -185.44464 0 261945 -185.44464 -185.44464 -3.5668981e-07 -9.4444994e-06 5.6817271e-06 2.6927029e-06 -185.44464 0 Loop time of 13.2187 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.44265125 -185.444638828 -185.444638828 Force two-norm initial, final = 0.479845 4.74037e-08 Force max component initial, final = 0.455119 3.94022e-08 Final line search alpha, max atom move = 1 3.94022e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.672 | 10.672 | 10.672 | 0.0 | 80.73 Neigh | 1.4697 | 1.4697 | 1.4697 | 0.0 | 11.12 Comm | 0.36492 | 0.36492 | 0.36492 | 0.0 | 2.76 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0019228 | 0.0019228 | 0.0019228 | 0.0 | 0.01 Other | | 0.7102 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 375 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261945 -185.37602 -185.37602 33.482627 -24.013871 -14.415201 138.87695 -185.37602 0 262000 -185.37848 -185.37848 -7.0223966 -7.0593617 -9.303685 -4.7041431 -185.37848 0 262100 -185.37858 -185.37858 -3.5911109 -2.591944 -2.0342044 -6.1471842 -185.37858 0 262200 -185.37863 -185.37863 -1.8809834 -1.1559583 -1.2561017 -3.2308904 -185.37863 0 262300 -185.37863 -185.37863 0.00075864232 -0.014025486 -0.026239548 0.042540961 -185.37863 0 262400 -185.37863 -185.37863 -0.1673249 -0.18199982 -0.34251379 0.022538905 -185.37863 0 262500 -185.37863 -185.37863 -0.0032796431 -0.0033427796 -0.0042991144 -0.0021970353 -185.37863 0 262600 -185.37863 -185.37863 -0.00060508414 -0.0013554954 -0.00024699954 -0.00021275752 -185.37863 0 262700 -185.37863 -185.37863 4.96853e-07 1.1575802e-05 -9.4436732e-06 -6.4157029e-07 -185.37863 0 262727 -185.37863 -185.37863 -2.9505078e-06 2.0552904e-06 -4.6428489e-06 -6.2639649e-06 -185.37863 0 Loop time of 11.7635 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 = -185.376016416 -185.37863257 -185.37863257 Force two-norm initial, final = 0.599186 3.46082e-08 Force max component initial, final = 0.5793 2.61235e-08 Final line search alpha, max atom move = 1 2.61235e-08 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3622 | 9.3622 | 9.3622 | 0.0 | 79.59 Neigh | 1.4817 | 1.4817 | 1.4817 | 0.0 | 12.60 Comm | 0.31043 | 0.31043 | 0.31043 | 0.0 | 2.64 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.01 Other | | 0.6072 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 389 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262727 -185.3061 -185.3061 24.80617 -40.426163 -14.583093 129.42777 -185.3061 0 262800 -185.30865 -185.30865 -2.5351255 -6.1538298 -7.1187186 5.6671719 -185.30865 0 262900 -185.30873 -185.30873 1.6052915 -0.28402494 0.27763087 4.8222685 -185.30873 0 263000 -185.30875 -185.30875 0.40681817 0.16144474 -0.076360923 1.1353707 -185.30875 0 263100 -185.30876 -185.30876 -0.051432188 -0.13455992 -0.13704242 0.11730577 -185.30876 0 263200 -185.30876 -185.30876 0.035778708 0.013556421 0.072328631 0.021451071 -185.30876 0 263300 -185.30876 -185.30876 0.0015458607 -0.011499618 0.0048959038 0.011241297 -185.30876 0 263400 -185.30876 -185.30876 5.9321092e-05 0.00047908581 0.00029422352 -0.00059534605 -185.30876 0 263433 -185.30876 -185.30876 1.2062136e-09 -5.3168979e-07 1.8384219e-06 -1.3031135e-06 -185.30876 0 Loop time of 10.9196 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.306100749 -185.308757826 -185.308757826 Force two-norm initial, final = 0.57828 5.56968e-08 Force max component initial, final = 0.540049 1.16513e-08 Final line search alpha, max atom move = 0.5 5.82564e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9783 | 7.9783 | 7.9783 | 0.0 | 73.06 Neigh | 2.0679 | 2.0679 | 2.0679 | 0.0 | 18.94 Comm | 0.34163 | 0.34163 | 0.34163 | 0.0 | 3.13 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014427 | 0.0014427 | 0.0014427 | 0.0 | 0.01 Other | | 0.5301 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 423 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263433 -185.23598 -185.23598 29.136415 -37.832926 -7.8329609 133.07513 -185.23598 0 263500 -185.23853 -185.23853 -2.2123716 -1.9029402 -2.1307489 -2.6034257 -185.23853 0 263600 -185.23861 -185.23861 -0.73930806 -0.96836198 -0.78670372 -0.46285847 -185.23861 0 263700 -185.23862 -185.23862 0.032566534 -0.13996052 0.021329166 0.21633096 -185.23862 0 263800 -185.23862 -185.23862 -0.01176969 -0.0061526914 -0.025595597 -0.0035607823 -185.23862 0 263900 -185.23862 -185.23862 -0.00013440803 -4.2862815e-05 -4.0729263e-05 -0.00031963202 -185.23862 0 263962 -185.23862 -185.23862 -0.0011704621 -0.0059410084 0.0028221353 -0.00039251317 -185.23862 0 Loop time of 7.61837 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 = -185.235981474 -185.238616695 -185.238616695 Force two-norm initial, final = 0.587761 2.76317e-05 Force max component initial, final = 0.55542 2.48088e-05 Final line search alpha, max atom move = 1 2.48088e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9083 | 5.9083 | 5.9083 | 0.0 | 77.55 Neigh | 1.0141 | 1.0141 | 1.0141 | 0.0 | 13.31 Comm | 0.1914 | 0.1914 | 0.1914 | 0.0 | 2.51 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.01 Other | | 0.5033 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 203 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 : 263962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263962 -185.16884 -185.16884 28.338695 -47.87124 -0.80309124 133.69042 -185.16884 0 264000 -185.17116 -185.17116 1.5002829 -1.5667157 1.4810107 4.5865537 -185.17116 0 264100 -185.1714 -185.1714 -1.3226992 -1.8048128 -2.1739085 0.01062372 -185.1714 0 264200 -185.17144 -185.17144 -1.2713561 -2.7139195 -2.1936034 1.0934546 -185.17144 0 264300 -185.17145 -185.17145 -0.2439812 -0.3881175 -0.47795646 0.13413037 -185.17145 0 264400 -185.17145 -185.17145 -0.1314485 -0.16314158 -0.19831271 -0.032891203 -185.17145 0 264500 -185.17145 -185.17145 -0.11343396 -0.049601112 0.041000744 -0.3317015 -185.17145 0 264600 -185.17145 -185.17145 0.0085962591 0.016841108 0.015100727 -0.0061530577 -185.17145 0 264700 -185.17145 -185.17145 0.0010662775 0.004016357 0.015892824 -0.016710349 -185.17145 0 264800 -185.17145 -185.17145 -0.001031072 -0.00082136929 -0.001089716 -0.0011821308 -185.17145 0 264884 -185.17145 -185.17145 -5.7152255e-07 4.0614011e-05 1.9334579e-05 -6.1663158e-05 -185.17145 0 Loop time of 13.3792 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 = -185.168844929 -185.171451723 -185.171451723 Force two-norm initial, final = 0.601282 3.19291e-07 Force max component initial, final = 0.558146 2.574e-07 Final line search alpha, max atom move = 1 2.574e-07 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.645 | 10.645 | 10.645 | 0.0 | 79.57 Neigh | 1.6188 | 1.6188 | 1.6188 | 0.0 | 12.10 Comm | 0.2439 | 0.2439 | 0.2439 | 0.0 | 1.82 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.018186 | 0.018186 | 0.018186 | 0.0 | 0.14 Other | | 0.8527 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 380 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264884 -185.10835 -185.10835 19.986526 -50.301438 -6.9552296 117.21625 -185.10835 0 264900 -185.11008 -185.11008 0.33584308 9.4532461 -2.2406232 -6.2050937 -185.11008 0 265000 -185.11038 -185.11038 -2.7512211 -1.9299921 -3.2798628 -3.0438083 -185.11038 0 265100 -185.11041 -185.11041 0.88611127 1.904092 1.7197512 -0.96550939 -185.11041 0 265200 -185.11043 -185.11043 0.022098406 0.17407178 0.010700994 -0.11847755 -185.11043 0 265300 -185.11043 -185.11043 -0.32639093 -0.30843466 -0.19716737 -0.47357076 -185.11043 0 265400 -185.11043 -185.11043 0.3998868 0.24060803 0.7114221 0.24763027 -185.11043 0 265500 -185.11044 -185.11044 -0.24647308 -0.1631669 -0.028795064 -0.54745726 -185.11044 0 265600 -185.11044 -185.11044 -0.0029828133 -0.015974715 -0.02395958 0.030985855 -185.11044 0 265700 -185.11044 -185.11044 -0.018961596 -0.066111616 -0.051703526 0.060930355 -185.11044 0 265800 -185.11044 -185.11044 -0.00037757135 2.9998753e-05 0.00048349241 -0.0016462052 -185.11044 0 265900 -185.11044 -185.11044 0.00039797105 7.2205448e-05 0.00023816645 0.00088354126 -185.11044 0 266000 -185.11044 -185.11044 -7.5927552e-06 1.5067413e-05 -6.603072e-05 2.8185041e-05 -185.11044 0 266075 -185.11044 -185.11044 2.5715996e-06 6.4106908e-06 2.8606755e-07 1.0180405e-06 -185.11044 0 Loop time of 16.5632 on 1 procs for 1191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.108347056 -185.110436104 -185.110436104 Force two-norm initial, final = 0.541172 2.72703e-08 Force max component initial, final = 0.489532 2.67868e-08 Final line search alpha, max atom move = 1 2.67868e-08 Iterations, force evaluations = 1191 2381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.396 | 13.396 | 13.396 | 0.0 | 80.88 Neigh | 1.5409 | 1.5409 | 1.5409 | 0.0 | 9.30 Comm | 0.54428 | 0.54428 | 0.54428 | 0.0 | 3.29 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0024512 | 0.0024512 | 0.0024512 | 0.0 | 0.01 Other | | 1.079 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 335 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266075 -185.0563 -185.0563 8.7095459 -60.129528 -7.0451874 93.303353 -185.0563 0 266100 -185.05753 -185.05753 7.7364325 6.9471505 2.1754133 14.086734 -185.05753 0 266200 -185.05765 -185.05765 2.250133 2.4622613 0.71510569 3.5730319 -185.05765 0 266300 -185.05766 -185.05766 -0.12164119 0.092832903 -0.54150226 0.083745802 -185.05766 0 266400 -185.05766 -185.05766 -0.016460904 -0.023075178 -0.011455059 -0.014852474 -185.05766 0 266500 -185.05766 -185.05766 -0.014009528 -0.031019911 0.0060317306 -0.017040403 -185.05766 0 266600 -185.05766 -185.05766 -0.00032065302 -0.0020950549 -0.0012874514 0.0024205472 -185.05766 0 266700 -185.05766 -185.05766 -2.4848432e-06 -2.4592032e-06 -5.2390325e-06 2.4370609e-07 -185.05766 0 266792 -185.05766 -185.05766 -1.8844752e-07 -6.5153419e-07 -4.5324528e-07 5.3943692e-07 -185.05766 0 Loop time of 9.55242 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.056299685 -185.057657965 -185.057657965 Force two-norm initial, final = 0.471019 7.71816e-09 Force max component initial, final = 0.389783 2.72291e-09 Final line search alpha, max atom move = 1 2.72291e-09 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7522 | 7.7522 | 7.7522 | 0.0 | 81.15 Neigh | 0.74577 | 0.74577 | 0.74577 | 0.0 | 7.81 Comm | 0.30147 | 0.30147 | 0.30147 | 0.0 | 3.16 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.021833 | 0.021833 | 0.021833 | 0.0 | 0.23 Other | | 0.7309 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266792 -185.01262 -185.01262 11.792893 -43.526769 -2.6140349 81.519485 -185.01262 0 266800 -185.01332 -185.01332 -8.7938739 26.674462 -26.056565 -26.999518 -185.01332 0 266900 -185.01355 -185.01355 1.9944797 2.1418831 2.5159459 1.3256101 -185.01355 0 267000 -185.01357 -185.01357 1.433472 3.5719139 3.4109337 -2.6824318 -185.01357 0 267100 -185.01359 -185.01359 0.62257436 1.3170046 1.3155427 -0.7648242 -185.01359 0 267200 -185.01359 -185.01359 0.21038714 0.21620045 0.080454192 0.33450677 -185.01359 0 267300 -185.01359 -185.01359 0.07295729 0.076959549 0.11287164 0.029040684 -185.01359 0 267400 -185.01359 -185.01359 -0.01290812 -0.012000854 -0.013524321 -0.013199183 -185.01359 0 267500 -185.01359 -185.01359 0.0205065 0.012105486 0.074560523 -0.02514651 -185.01359 0 267600 -185.01359 -185.01359 -0.00076592043 -0.0005237616 -0.0011121403 -0.0006618594 -185.01359 0 267620 -185.01359 -185.01359 -0.00045016357 -0.00051710303 -0.00064317177 -0.00019021592 -185.01359 0 Loop time of 12.6951 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.012615449 -185.013593402 -185.013593402 Force two-norm initial, final = 0.391708 3.54282e-06 Force max component initial, final = 0.340595 2.68742e-06 Final line search alpha, max atom move = 1 2.68742e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3449 | 9.3449 | 9.3449 | 0.0 | 73.61 Neigh | 2.1327 | 2.1327 | 2.1327 | 0.0 | 16.80 Comm | 0.39623 | 0.39623 | 0.39623 | 0.0 | 3.12 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0017314 | 0.0017314 | 0.0017314 | 0.0 | 0.01 Other | | 0.8193 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 468 Dangerous builds = 392 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267620 -184.97888 -184.97888 10.326441 -28.607847 -2.9139614 62.50113 -184.97888 0 267700 -184.97944 -184.97944 1.2628425 2.0444842 1.0489874 0.69505582 -184.97944 0 267800 -184.97946 -184.97946 -0.043961182 -0.10926861 -0.006582363 -0.016032569 -184.97946 0 267900 -184.97946 -184.97946 0.050384194 0.050877659 0.0056676758 0.094607246 -184.97946 0 268000 -184.97946 -184.97946 -0.0024425679 0.0087938855 0.015768411 -0.03189 -184.97946 0 268034 -184.97946 -184.97946 -1.1528301e-05 -0.00010215303 -8.3164248e-05 0.00015073237 -184.97946 0 Loop time of 5.68144 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.978875716 -184.9794577 -184.9794577 Force two-norm initial, final = 0.291874 2.99004e-06 Force max component initial, final = 0.261171 8.15822e-07 Final line search alpha, max atom move = 1 8.15822e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5631 | 4.5631 | 4.5631 | 0.0 | 80.32 Neigh | 0.57147 | 0.57147 | 0.57147 | 0.0 | 10.06 Comm | 0.17865 | 0.17865 | 0.17865 | 0.0 | 3.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.02 Other | | 0.3672 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268034 -184.95635 -184.95635 6.1681372 -22.94362 -2.7230789 44.17111 -184.95635 0 268100 -184.9566 -184.9566 2.1415521 3.0786597 2.0921792 1.2538174 -184.9566 0 268200 -184.95661 -184.95661 -2.0174123 -3.7249438 -2.9676808 0.6403876 -184.95661 0 268300 -184.95662 -184.95662 0.015147368 0.041028041 0.03944179 -0.035027726 -184.95662 0 268389 -184.95662 -184.95662 0.008478376 0.0065201066 0.010067429 0.0088475923 -184.95662 0 Loop time of 5.50462 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.956347146 -184.956618423 -184.956618423 Force two-norm initial, final = 0.211048 7.7415e-05 Force max component initial, final = 0.184598 4.20755e-05 Final line search alpha, max atom move = 1 4.20755e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1164 | 4.1164 | 4.1164 | 0.0 | 74.78 Neigh | 0.85674 | 0.85674 | 0.85674 | 0.0 | 15.56 Comm | 0.10958 | 0.10958 | 0.10958 | 0.0 | 1.99 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.01 Other | | 0.421 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 208 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 : 268389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268389 -184.94551 -184.94551 5.8787344 -8.0768244 -0.38562849 26.098656 -184.94551 0 268400 -184.94558 -184.94558 -1.5714557 -2.1427203 -1.8956895 -0.67595736 -184.94558 0 268500 -184.94561 -184.94561 0.58273132 0.93863073 1.0026569 -0.19309365 -184.94561 0 268600 -184.94561 -184.94561 -0.051348472 0.01886705 -0.17121583 -0.0016966404 -184.94561 0 268700 -184.94561 -184.94561 -0.05399529 -0.10522413 -0.033397022 -0.023364723 -184.94561 0 268800 -184.94561 -184.94561 -0.0017471649 -0.001036609 -0.00067387335 -0.0035310124 -184.94561 0 268900 -184.94561 -184.94561 9.7768695e-05 7.9974414e-05 0.00010783885 0.00010549282 -184.94561 0 268926 -184.94561 -184.94561 3.0773192e-05 3.8752588e-05 4.142192e-05 1.2145067e-05 -184.94561 0 Loop time of 6.95375 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.94551489 -184.945607255 -184.945607255 Force two-norm initial, final = 0.115668 2.45156e-07 Force max component initial, final = 0.109079 1.73131e-07 Final line search alpha, max atom move = 1 1.73131e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1912 | 6.1912 | 6.1912 | 0.0 | 89.03 Neigh | 0.15793 | 0.15793 | 0.15793 | 0.0 | 2.27 Comm | 0.21 | 0.21 | 0.21 | 0.0 | 3.02 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.021535 | 0.021535 | 0.021535 | 0.0 | 0.31 Other | | 0.3729 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 268926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268926 -184.94602 -184.94602 -0.1861406 -0.8519768 0.53821691 -0.24466191 -184.94602 0 269000 -184.94602 -184.94602 -0.087601472 -0.063797717 0.16480823 -0.36381493 -184.94602 0 269100 -184.94602 -184.94602 -0.025777707 -0.017735163 -0.039296255 -0.020301702 -184.94602 0 269150 -184.94602 -184.94602 4.2060331e-05 -0.00036798272 6.1413957e-05 0.00043274976 -184.94602 0 Loop time of 2.79906 on 1 procs for 224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.946020556 -184.946024123 -184.946024123 Force two-norm initial, final = 0.00585166 4.84754e-06 Force max component initial, final = 0.00356105 1.80878e-06 Final line search alpha, max atom move = 1 1.80878e-06 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4776 | 2.4776 | 2.4776 | 0.0 | 88.52 Neigh | 0.0030742 | 0.0030742 | 0.0030742 | 0.0 | 0.11 Comm | 0.097238 | 0.097238 | 0.097238 | 0.0 | 3.47 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.02 Other | | 0.2206 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269150 -184.95798 -184.95798 1.7891823 22.30445 -0.29481784 -16.642085 -184.95798 0 269200 -184.95804 -184.95804 0.22062894 0.085417421 0.41537862 0.16109077 -184.95804 0 269300 -184.95804 -184.95804 0.025356475 0.051636274 0.16549692 -0.14106377 -184.95804 0 269400 -184.95804 -184.95804 0.041064548 0.062316013 0.04755683 0.013320801 -184.95804 0 269500 -184.95804 -184.95804 0.0022208006 0.002622135 0.0014549031 0.0025853637 -184.95804 0 269537 -184.95804 -184.95804 6.7730204e-07 6.973209e-06 6.8383516e-06 -1.1779654e-05 -184.95804 0 Loop time of 4.94578 on 1 procs for 387 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.957979847 -184.958042567 -184.958042567 Force two-norm initial, final = 0.117601 1.46729e-07 Force max component initial, final = 0.0932267 4.92389e-08 Final line search alpha, max atom move = 1 4.92389e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3478 | 4.3478 | 4.3478 | 0.0 | 87.91 Neigh | 0.15949 | 0.15949 | 0.15949 | 0.0 | 3.22 Comm | 0.082097 | 0.082097 | 0.082097 | 0.0 | 1.66 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.02 Other | | 0.3554 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 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 : 269537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269537 -184.98119 -184.98119 -4.228938 25.833316 1.5596274 -40.079758 -184.98119 0 269600 -184.98149 -184.98149 -1.9333221 -0.86658117 -0.28444911 -4.648936 -184.98149 0 269700 -184.98152 -184.98152 0.66579034 5.365586 1.4048802 -4.7730952 -184.98152 0 269800 -184.98154 -184.98154 0.09026978 0.11347867 0.059871296 0.097459374 -184.98154 0 269900 -184.98154 -184.98154 -0.20768474 -0.23456508 -0.21072913 -0.17776002 -184.98154 0 270000 -184.98154 -184.98154 -0.0011883626 -0.0066517754 -0.0030251958 0.0061118833 -184.98154 0 270100 -184.98154 -184.98154 -0.0037516134 -0.0029593333 -0.0039047102 -0.0043907967 -184.98154 0 270200 -184.98154 -184.98154 -1.3236702e-05 5.9660962e-06 6.4079904e-05 -0.0001097561 -184.98154 0 270234 -184.98154 -184.98154 -3.4164498e-05 -4.3324815e-05 -1.6804039e-05 -4.236464e-05 -184.98154 0 Loop time of 9.80191 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 = -184.981193087 -184.981537462 -184.981537462 Force two-norm initial, final = 0.202185 2.66723e-07 Force max component initial, final = 0.167523 1.81041e-07 Final line search alpha, max atom move = 1 1.81041e-07 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0817 | 8.0817 | 8.0817 | 0.0 | 82.45 Neigh | 0.98592 | 0.98592 | 0.98592 | 0.0 | 10.06 Comm | 0.24576 | 0.24576 | 0.24576 | 0.0 | 2.51 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.01 Other | | 0.4868 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 222 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 : 270234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270234 -185.01562 -185.01562 -6.1287341 31.66841 1.7867079 -51.84132 -185.01562 0 270300 -185.01613 -185.01613 0.83788671 0.76698826 1.1570026 0.58966924 -185.01613 0 270400 -185.01614 -185.01614 0.042858921 0.21278836 0.094197618 -0.17840921 -185.01614 0 270500 -185.01614 -185.01614 0.057984128 -0.074383873 0.014386685 0.23394957 -185.01614 0 270600 -185.01614 -185.01614 7.7491684e-05 -0.0023746395 0.00027143296 0.0023356816 -185.01614 0 270700 -185.01614 -185.01614 1.4361223e-07 -1.7317209e-05 -2.4851119e-05 4.2599165e-05 -185.01614 0 270800 -185.01614 -185.01614 6.7754749e-09 -1.0113538e-07 -2.3108086e-07 3.5254267e-07 -185.01614 0 270900 -185.01614 -185.01614 -1.0487585e-08 -1.1116724e-08 -1.358828e-08 -6.7577527e-09 -185.01614 0 271000 -185.01614 -185.01614 1.4109588e-10 -9.7091829e-11 1.8710408e-10 3.3327539e-10 -185.01614 0 271001 -185.01614 -185.01614 1.9346091e-09 1.6404318e-09 -1.3197498e-09 5.4831452e-09 -185.01614 0 Loop time of 10.1164 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.015620775 -185.016143562 -185.016143562 Force two-norm initial, final = 0.258495 2.46051e-11 Force max component initial, final = 0.216651 2.29166e-11 Final line search alpha, max atom move = 1 2.29166e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5585 | 8.5585 | 8.5585 | 0.0 | 84.60 Neigh | 0.58486 | 0.58486 | 0.58486 | 0.0 | 5.78 Comm | 0.31965 | 0.31965 | 0.31965 | 0.0 | 3.16 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.01 Other | | 0.6516 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271001 -185.0596 -185.0596 -7.3059377 39.02111 13.838559 -74.777482 -185.0596 0 271100 -185.0605 -185.0605 0.14143085 2.0334092 0.5364145 -2.1455311 -185.0605 0 271200 -185.06051 -185.06051 0.60519057 1.0476606 0.82921295 -0.061301822 -185.06051 0 271300 -185.06051 -185.06051 0.11149024 -0.1325604 -0.096714619 0.56374573 -185.06051 0 271400 -185.06051 -185.06051 -0.0028620646 0.00090761468 -0.0011422513 -0.0083515571 -185.06051 0 271500 -185.06051 -185.06051 -0.0016280507 -0.0014931694 -0.0071675928 0.0037766099 -185.06051 0 271600 -185.06051 -185.06051 -0.00097389181 -0.0038816111 0.0002816465 0.00067828914 -185.06051 0 271699 -185.06051 -185.06051 0.0047803411 -0.001856875 0.011735969 0.0044619295 -185.06051 0 Loop time of 9.51439 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 = -185.059596323 -185.060511274 -185.060511274 Force two-norm initial, final = 0.362502 5.39578e-05 Force max component initial, final = 0.312477 4.90369e-05 Final line search alpha, max atom move = 1 4.90369e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1397 | 8.1397 | 8.1397 | 0.0 | 85.55 Neigh | 0.50532 | 0.50532 | 0.50532 | 0.0 | 5.31 Comm | 0.23769 | 0.23769 | 0.23769 | 0.0 | 2.50 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.02 Other | | 0.63 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 271699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271699 -185.11188 -185.11188 -7.8256848 45.097639 20.682141 -89.256835 -185.11188 0 271700 -185.11199 -185.11199 1.5498016 6.4479284 -5.5893224 3.7907989 -185.11199 0 271800 -185.11324 -185.11324 -2.7064216 -0.90534473 -2.6333008 -4.5806192 -185.11324 0 271900 -185.11327 -185.11327 -1.6825296 -2.3902859 -2.3374878 -0.3198151 -185.11327 0 272000 -185.11329 -185.11329 -1.6064858 -2.1608797 -2.225966 -0.43261162 -185.11329 0 272100 -185.11329 -185.11329 0.18142478 0.60135316 0.10488775 -0.16196657 -185.11329 0 272200 -185.11329 -185.11329 0.059506208 0.21998355 0.26317774 -0.30464266 -185.11329 0 272300 -185.11329 -185.11329 0.20303487 0.16849398 0.20972934 0.23088127 -185.11329 0 272400 -185.11329 -185.11329 0.00725366 0.0034386659 0.062552702 -0.044230388 -185.11329 0 272500 -185.11329 -185.11329 0.0007286981 0.00046820652 0.001492099 0.00022578879 -185.11329 0 272600 -185.11329 -185.11329 8.8016845e-08 -8.7526547e-07 1.092037e-06 4.7278966e-08 -185.11329 0 272700 -185.11329 -185.11329 4.2883819e-09 -1.0796514e-09 -8.9234643e-09 2.2868261e-08 -185.11329 0 272800 -185.11329 -185.11329 1.9832417e-08 4.8425703e-08 1.9079117e-08 -8.0075682e-09 -185.11329 0 272899 -185.11329 -185.11329 4.0746074e-10 7.0677274e-10 1.5596359e-10 3.596459e-10 -185.11329 0 Loop time of 17.4979 on 1 procs for 1200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.111877272 -185.113293235 -185.113293235 Force two-norm initial, final = 0.432963 3.56678e-12 Force max component initial, final = 0.37293 2.95189e-12 Final line search alpha, max atom move = 1 2.95189e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.411 | 13.411 | 13.411 | 0.0 | 76.64 Neigh | 2.2793 | 2.2793 | 2.2793 | 0.0 | 13.03 Comm | 0.68727 | 0.68727 | 0.68727 | 0.0 | 3.93 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0024703 | 0.0024703 | 0.0024703 | 0.0 | 0.01 Other | | 1.118 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 518 Dangerous builds = 445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272899 -185.17192 -185.17192 -20.473547 42.031907 12.298132 -115.75068 -185.17192 0 272900 -185.17207 -185.17207 13.048307 18.498907 9.794074 10.85194 -185.17207 0 273000 -185.17378 -185.17378 -1.8505959 1.1766374 -1.3497898 -5.3786352 -185.17378 0 273100 -185.17384 -185.17384 -1.4348728 -0.41738901 0.12212201 -4.0093514 -185.17384 0 273200 -185.17389 -185.17389 -0.86344702 -0.088817321 -0.13994714 -2.3615766 -185.17389 0 273300 -185.17389 -185.17389 -0.53465124 -0.94612373 0.74076386 -1.3985938 -185.17389 0 273400 -185.17389 -185.17389 -0.13163466 -0.14192638 -0.093622905 -0.15935471 -185.17389 0 273500 -185.17389 -185.17389 -0.08600841 0.079978793 -0.18546603 -0.15253799 -185.17389 0 273600 -185.17389 -185.17389 -0.0035586536 0.011773953 -0.067543067 0.045093153 -185.17389 0 273700 -185.17389 -185.17389 7.1452935e-05 0.00013399333 0.00047805879 -0.00039769331 -185.17389 0 273800 -185.17389 -185.17389 -5.4724956e-05 -0.00056581154 0.0003125169 8.9119766e-05 -185.17389 0 273900 -185.17389 -185.17389 -7.2427022e-06 3.4887951e-06 -2.2115594e-05 -3.1013075e-06 -185.17389 0 273970 -185.17389 -185.17389 1.5673791e-09 -2.8505249e-07 2.3647894e-07 5.3275683e-08 -185.17389 0 Loop time of 16.1286 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.171922121 -185.173893656 -185.173893656 Force two-norm initial, final = 0.524002 3.17165e-09 Force max component initial, final = 0.483536 1.19025e-09 Final line search alpha, max atom move = 0.5 5.95125e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.277 | 12.277 | 12.277 | 0.0 | 76.12 Neigh | 2.5792 | 2.5792 | 2.5792 | 0.0 | 15.99 Comm | 0.40272 | 0.40272 | 0.40272 | 0.0 | 2.50 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.018596 | 0.018596 | 0.018596 | 0.0 | 0.12 Other | | 0.851 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 563 Dangerous builds = 495 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273970 -185.23764 -185.23764 -36.322121 36.74144 -5.7130845 -139.99472 -185.23764 0 274000 -185.2399 -185.2399 10.242279 -4.3686529 21.548848 13.546641 -185.2399 0 274100 -185.24027 -185.24027 1.5493447 1.6019929 -1.2496231 4.2956643 -185.24027 0 274200 -185.24036 -185.24036 5.4578108 3.5216644 4.3555692 8.4961988 -185.24036 0 274300 -185.2404 -185.2404 1.3589596 0.9924265 0.75063256 2.3338198 -185.2404 0 274400 -185.2404 -185.2404 0.25704748 0.25415991 0.2272172 0.28976532 -185.2404 0 274500 -185.2404 -185.2404 0.0037969919 0.046383984 -0.14452656 0.10953355 -185.2404 0 274600 -185.2404 -185.2404 -0.0077073071 -0.040748795 0.053128502 -0.035501628 -185.2404 0 274700 -185.2404 -185.2404 0.085810832 0.12451714 0.16067811 -0.027762754 -185.2404 0 274800 -185.2404 -185.2404 0.040063915 0.19060727 0.032393904 -0.10280943 -185.2404 0 274900 -185.2404 -185.2404 0.0026881404 0.0010948036 0.0053405215 0.001629096 -185.2404 0 275000 -185.2404 -185.2404 0.00012225443 0.00040133875 3.1227084e-05 -6.5802546e-05 -185.2404 0 275100 -185.2404 -185.2404 3.7768631e-05 3.6450479e-05 -4.4233752e-05 0.00012108916 -185.2404 0 275200 -185.2404 -185.2404 2.9302711e-05 1.145643e-05 6.1957456e-05 1.4494247e-05 -185.2404 0 275235 -185.2404 -185.2404 -1.0332536e-05 -1.7035921e-05 -1.2304319e-05 -1.6573693e-06 -185.2404 0 Loop time of 18.1253 on 1 procs for 1265 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.237640958 -185.240402846 -185.240402846 Force two-norm initial, final = 0.612505 9.98253e-08 Force max component initial, final = 0.584678 7.11028e-08 Final line search alpha, max atom move = 1 7.11028e-08 Iterations, force evaluations = 1265 2529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.282 | 14.282 | 14.282 | 0.0 | 78.80 Neigh | 2.208 | 2.208 | 2.208 | 0.0 | 12.18 Comm | 0.627 | 0.627 | 0.627 | 0.0 | 3.46 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.0025475 | 0.0025475 | 0.0025475 | 0.0 | 0.01 Other | | 1.005 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 484 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275235 -185.3077 -185.3077 -27.355062 35.930102 7.8582466 -125.85354 -185.3077 0 275300 -185.31015 -185.31015 11.677486 8.5977428 18.560252 7.8744621 -185.31015 0 275400 -185.31022 -185.31022 2.6500881 4.2431068 2.6998445 1.0073129 -185.31022 0 275500 -185.31024 -185.31024 -0.21694161 -0.15793031 -0.11342032 -0.37947419 -185.31024 0 275600 -185.31025 -185.31025 0.027896484 0.033491263 0.030420314 0.019777876 -185.31025 0 275700 -185.31025 -185.31025 -0.29663875 -0.16265705 -0.19643321 -0.530826 -185.31025 0 275800 -185.31025 -185.31025 -0.00030928228 -0.0014108452 -0.0009940262 0.0014770246 -185.31025 0 275900 -185.31025 -185.31025 0.00046652952 0.00049766643 0.00044091214 0.00046100999 -185.31025 0 275932 -185.31025 -185.31025 8.1027714e-05 1.6446097e-05 0.00027938164 -5.2744598e-05 -185.31025 0 Loop time of 10.0537 on 1 procs for 697 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.307703011 -185.310248609 -185.310248609 Force two-norm initial, final = 0.556035 2.28913e-06 Force max component initial, final = 0.525398 1.16605e-06 Final line search alpha, max atom move = 1 1.16605e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9263 | 7.9263 | 7.9263 | 0.0 | 78.84 Neigh | 1.1792 | 1.1792 | 1.1792 | 0.0 | 11.73 Comm | 0.30238 | 0.30238 | 0.30238 | 0.0 | 3.01 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.01 Other | | 0.6441 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22465 ave 22465 max 22465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22465 Ave neighs/atom = 193.664 Neighbor list builds = 290 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275932 -185.37739 -185.37739 -29.192708 36.032255 13.385546 -136.99592 -185.37739 0 276000 -185.37998 -185.37998 -0.21038376 1.323128 -0.14431629 -1.809963 -185.37998 0 276100 -185.38011 -185.38011 3.7921603 2.585668 3.1410546 5.6497582 -185.38011 0 276200 -185.38014 -185.38014 -0.78331654 -0.60964384 -1.1736494 -0.56665634 -185.38014 0 276300 -185.38014 -185.38014 0.13513506 0.30495852 -0.9629235 1.0633702 -185.38014 0 276400 -185.38014 -185.38014 0.15608306 0.18808289 0.10298836 0.17717794 -185.38014 0 276500 -185.38014 -185.38014 -0.057138335 -0.20436635 -0.045689231 0.078640572 -185.38014 0 276600 -185.38014 -185.38014 0.033872893 0.024288256 0.027818554 0.04951187 -185.38014 0 276700 -185.38014 -185.38014 0.013645787 -0.032259452 0.035004659 0.038192152 -185.38014 0 276800 -185.38014 -185.38014 -0.0048754295 -0.0085969815 -0.011632856 0.0056035489 -185.38014 0 276900 -185.38014 -185.38014 -0.0040197507 -0.015231513 -0.0087496355 0.011921896 -185.38014 0 277000 -185.38014 -185.38014 -0.0016291769 -0.0015924284 -0.0015282907 -0.0017668117 -185.38014 0 277100 -185.38014 -185.38014 -1.5556689e-05 -4.2050806e-06 2.4252174e-06 -4.4890204e-05 -185.38014 0 277148 -185.38014 -185.38014 -1.4675211e-06 2.4913874e-06 -2.6053972e-06 -4.2885534e-06 -185.38014 0 Loop time of 16.3699 on 1 procs for 1216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.377388353 -185.380142123 -185.380142123 Force two-norm initial, final = 0.601731 2.38673e-08 Force max component initial, final = 0.571733 1.79015e-08 Final line search alpha, max atom move = 1 1.79015e-08 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.663 | 13.663 | 13.663 | 0.0 | 83.47 Neigh | 1.0697 | 1.0697 | 1.0697 | 0.0 | 6.53 Comm | 0.56447 | 0.56447 | 0.56447 | 0.0 | 3.45 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0024424 | 0.0024424 | 0.0024424 | 0.0 | 0.01 Other | | 1.07 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 250 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 : 277148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277148 -185.44353 -185.44353 -17.543035 36.042146 21.458358 -110.12961 -185.44353 0 277200 -185.44553 -185.44553 0.096335344 -0.37893964 1.3869142 -0.71896851 -185.44553 0 277300 -185.44564 -185.44564 0.99220379 1.0183794 0.45885527 1.4993767 -185.44564 0 277400 -185.44565 -185.44565 1.0261253 0.90788444 0.98409583 1.1863958 -185.44565 0 277500 -185.44565 -185.44565 -0.094303488 -0.12568736 -0.1133368 -0.043886298 -185.44565 0 277600 -185.44565 -185.44565 -0.0081179874 -0.0078547681 -0.011004686 -0.0054945082 -185.44565 0 277691 -185.44565 -185.44565 1.449599e-05 0.00026516857 -0.00019966977 -2.2010825e-05 -185.44565 0 Loop time of 7.68128 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 = -185.443534284 -185.44564734 -185.44564734 Force two-norm initial, final = 0.499734 1.48476e-06 Force max component initial, final = 0.45946 1.10582e-06 Final line search alpha, max atom move = 1 1.10582e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5665 | 6.5665 | 6.5665 | 0.0 | 85.49 Neigh | 0.44996 | 0.44996 | 0.44996 | 0.0 | 5.86 Comm | 0.21942 | 0.21942 | 0.21942 | 0.0 | 2.86 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.02 Other | | 0.444 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 180 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 : 277691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277691 -185.50151 -185.50151 -18.964665 20.269075 22.136309 -99.29938 -185.50151 0 277700 -185.50259 -185.50259 -7.4735008 -6.019132 0.2212978 -16.622668 -185.50259 0 277800 -185.50319 -185.50319 2.5248866 3.1639563 3.7701183 0.64058532 -185.50319 0 277900 -185.50323 -185.50323 1.5535017 3.1898521 3.8029802 -2.3323271 -185.50323 0 278000 -185.50325 -185.50325 0.38158191 0.80958289 0.66901834 -0.3338555 -185.50325 0 278100 -185.50325 -185.50325 0.42070346 0.25689379 0.25751737 0.74769922 -185.50325 0 278200 -185.50325 -185.50325 -0.0036764667 0.0047155679 -0.018913068 0.0031681003 -185.50325 0 278300 -185.50325 -185.50325 -0.0018997669 0.0033699121 0.0076290276 -0.01669824 -185.50325 0 278400 -185.50325 -185.50325 -0.0017197788 0.0071287013 -0.0070852136 -0.0052028243 -185.50325 0 278500 -185.50325 -185.50325 -0.00055492431 -0.0016850283 0.0018343191 -0.0018140637 -185.50325 0 278600 -185.50325 -185.50325 -1.5633668e-05 6.9831881e-05 -1.8355345e-05 -9.837754e-05 -185.50325 0 278665 -185.50325 -185.50325 0.00035540923 0.001036025 -0.00039759267 0.00042779535 -185.50325 0 Loop time of 14.2068 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.501512945 -185.503249739 -185.503249739 Force two-norm initial, final = 0.439858 4.98069e-06 Force max component initial, final = 0.414202 4.31996e-06 Final line search alpha, max atom move = 1 4.31996e-06 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.131 | 11.131 | 11.131 | 0.0 | 78.35 Neigh | 1.8591 | 1.8591 | 1.8591 | 0.0 | 13.09 Comm | 0.38355 | 0.38355 | 0.38355 | 0.0 | 2.70 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.002017 | 0.002017 | 0.002017 | 0.0 | 0.01 Other | | 0.8313 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 426 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278665 -185.54867 -185.54867 -13.489538 4.7984569 33.275056 -78.542127 -185.54867 0 278700 -185.54963 -185.54963 -3.5448961 -4.5172161 -4.9039483 -1.2135238 -185.54963 0 278800 -185.5497 -185.5497 -3.9317534 -4.8459116 -4.9406792 -2.0086694 -185.5497 0 278900 -185.54974 -185.54974 -2.2265524 -3.0060123 -2.8966693 -0.77697564 -185.54974 0 279000 -185.54975 -185.54975 -0.80695765 -1.1259848 -1.1679038 -0.12698434 -185.54975 0 279100 -185.54975 -185.54975 -0.19759447 -0.72514563 0.067709179 0.064653035 -185.54975 0 279200 -185.54975 -185.54975 -0.02988349 -0.048462699 -0.071563419 0.030375649 -185.54975 0 279300 -185.54975 -185.54975 0.001522122 0.00057523209 0.003575729 0.00041540497 -185.54975 0 279400 -185.54975 -185.54975 -0.0023364907 -0.0025711166 -0.0022829172 -0.0021554383 -185.54975 0 279500 -185.54975 -185.54975 2.1361524e-07 5.1894212e-06 5.9582808e-06 -1.0506856e-05 -185.54975 0 279600 -185.54975 -185.54975 -1.4303874e-09 -1.6678257e-09 -7.0181803e-10 -1.9215184e-09 -185.54975 0 279700 -185.54975 -185.54975 9.0722139e-10 7.8794596e-10 1.2078818e-09 7.2583645e-10 -185.54975 0 279723 -185.54975 -185.54975 1.6732011e-10 1.9632404e-10 4.2643087e-10 -1.2079458e-10 -185.54975 0 Loop time of 15.7359 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.548666337 -185.549747393 -185.549747393 Force two-norm initial, final = 0.361789 2.79284e-12 Force max component initial, final = 0.327548 1.77787e-12 Final line search alpha, max atom move = 1 1.77787e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.11 | 12.11 | 12.11 | 0.0 | 76.96 Neigh | 2.2494 | 2.2494 | 2.2494 | 0.0 | 14.29 Comm | 0.48091 | 0.48091 | 0.48091 | 0.0 | 3.06 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 0.02 Other | | 0.893 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 530 Dangerous builds = 471 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279723 -185.58166 -185.58166 -13.067786 -14.704236 30.289863 -54.788985 -185.58166 0 279800 -185.58218 -185.58218 -0.89658699 -1.0228686 -1.9873018 0.32040937 -185.58218 0 279900 -185.5822 -185.5822 0.01642524 -0.014429205 0.0091765224 0.054528402 -185.5822 0 280000 -185.5822 -185.5822 0.020119001 0.093389093 -0.14236704 0.10933495 -185.5822 0 280100 -185.5822 -185.5822 0.033500567 0.028959662 0.038516955 0.033025084 -185.5822 0 280200 -185.5822 -185.5822 0.0003395646 0.00029082358 0.00035694691 0.0003709233 -185.5822 0 280300 -185.5822 -185.5822 2.9408718e-05 2.4588742e-05 3.2503489e-05 3.1133922e-05 -185.5822 0 280400 -185.5822 -185.5822 3.1513662e-05 4.0859449e-05 2.7698765e-05 2.5982772e-05 -185.5822 0 280500 -185.5822 -185.5822 -5.7958375e-09 -2.5599184e-09 1.3696705e-09 -1.6197265e-08 -185.5822 0 280531 -185.5822 -185.5822 2.3456866e-08 2.4223576e-08 1.5315662e-08 3.0831361e-08 -185.5822 0 Loop time of 10.7756 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.581657544 -185.582202565 -185.582202565 Force two-norm initial, final = 0.271794 1.81359e-10 Force max component initial, final = 0.22846 1.28576e-10 Final line search alpha, max atom move = 1 1.28576e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1532 | 9.1532 | 9.1532 | 0.0 | 84.94 Neigh | 0.6343 | 0.6343 | 0.6343 | 0.0 | 5.89 Comm | 0.27123 | 0.27123 | 0.27123 | 0.0 | 2.52 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.062824 | 0.062824 | 0.062824 | 0.0 | 0.58 Other | | 0.6537 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 144 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 : 280531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280531 -185.59861 -185.59861 -5.7507107 -26.449194 36.654716 -27.457653 -185.59861 0 280600 -185.59877 -185.59877 1.3688885 1.9651312 1.3433174 0.79821692 -185.59877 0 280700 -185.59878 -185.59878 -0.40190949 -0.20601586 -0.84961365 -0.15009895 -185.59878 0 280800 -185.59878 -185.59878 -0.14770231 -0.1348469 -0.054497026 -0.25376299 -185.59878 0 280900 -185.59878 -185.59878 -0.038589645 -0.0051124568 -0.054412987 -0.056243493 -185.59878 0 281000 -185.59878 -185.59878 -0.094080742 -0.1417077 0.0081577939 -0.14869232 -185.59878 0 281100 -185.59878 -185.59878 -0.0033962596 -0.0023683784 -0.0046567226 -0.003163678 -185.59878 0 281200 -185.59878 -185.59878 -0.0025695624 -0.0031736118 -0.0035364043 -0.00099867119 -185.59878 0 281300 -185.59878 -185.59878 -0.0002973191 -0.00032580537 -0.00028503407 -0.00028111787 -185.59878 0 281400 -185.59878 -185.59878 -1.071964e-08 -7.4793914e-07 8.5020686e-07 -1.3442664e-07 -185.59878 0 281500 -185.59878 -185.59878 -2.8078247e-08 -5.1411814e-08 2.9669117e-09 -3.5789839e-08 -185.59878 0 281561 -185.59878 -185.59878 7.9836822e-10 1.2991026e-09 1.151612e-09 -5.5609913e-11 -185.59878 0 Loop time of 13.3813 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 = -185.598613539 -185.598779769 -185.598779769 Force two-norm initial, final = 0.221681 1.34432e-11 Force max component initial, final = 0.152826 5.41699e-12 Final line search alpha, max atom move = 1 5.41699e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.839 | 11.839 | 11.839 | 0.0 | 88.48 Neigh | 0.44744 | 0.44744 | 0.44744 | 0.0 | 3.34 Comm | 0.23495 | 0.23495 | 0.23495 | 0.0 | 1.76 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.02 Other | | 0.857 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 112 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281561 -185.59991 -185.59991 -0.55366016 -39.927487 39.736806 -1.4702995 -185.59991 0 281600 -185.59996 -185.59996 0.10470626 0.11995475 0.041504356 0.15265968 -185.59996 0 281700 -185.59996 -185.59996 0.059310128 -0.017650428 0.10586297 0.089717845 -185.59996 0 281800 -185.59997 -185.59997 0.0013087046 -0.03549737 0.032281599 0.0071418847 -185.59997 0 281900 -185.59997 -185.59997 0.031122125 0.030081996 0.0072616138 0.056022765 -185.59997 0 282000 -185.59997 -185.59997 -0.0039365339 0.0087659397 -0.0042735073 -0.016302034 -185.59997 0 282100 -185.59997 -185.59997 -0.00012222801 -0.00024582421 -0.00020978661 8.8926784e-05 -185.59997 0 282187 -185.59997 -185.59997 -2.1890594e-05 0.00013001399 -0.00019328183 -2.4039448e-06 -185.59997 0 Loop time of 7.82697 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 = -185.599913728 -185.599965254 -185.599965254 Force two-norm initial, final = 0.235005 9.84631e-07 Force max component initial, final = 0.166463 8.05607e-07 Final line search alpha, max atom move = 1 8.05607e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0106 | 7.0106 | 7.0106 | 0.0 | 89.57 Neigh | 0.023295 | 0.023295 | 0.023295 | 0.0 | 0.30 Comm | 0.22712 | 0.22712 | 0.22712 | 0.0 | 2.90 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.02 Other | | 0.5645 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 282187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282187 -185.58797 -185.58797 -0.20150635 -58.541124 41.125517 16.811087 -185.58797 0 282200 -185.58809 -185.58809 0.031795771 1.9883504 -0.25804293 -1.6349202 -185.58809 0 282300 -185.5881 -185.5881 -0.066957481 -1.1285608 -0.92975111 1.8574395 -185.5881 0 282400 -185.5881 -185.5881 0.008016958 0.0049183604 0.0077277642 0.011404749 -185.5881 0 282500 -185.5881 -185.5881 0.0050066931 0.0065745967 0.010909596 -0.0024641136 -185.5881 0 282600 -185.5881 -185.5881 1.7188976e-06 -3.6782741e-06 1.30895e-05 -4.2545335e-06 -185.5881 0 Loop time of 5.32504 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.587966793 -185.588099693 -185.588099693 Force two-norm initial, final = 0.306857 2.04141e-07 Force max component initial, final = 0.244064 5.45561e-08 Final line search alpha, max atom move = 1 5.45561e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.641 | 4.641 | 4.641 | 0.0 | 87.15 Neigh | 0.18265 | 0.18265 | 0.18265 | 0.0 | 3.43 Comm | 0.10483 | 0.10483 | 0.10483 | 0.0 | 1.97 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.02 Other | | 0.3956 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282600 -185.56372 -185.56372 8.3050704 -0.95805149 -15.511436 41.384699 -185.56372 0 282700 -185.56401 -185.56401 -0.36542496 1.0627462 -2.5418893 0.3828682 -185.56401 0 282800 -185.56401 -185.56401 0.10897385 -0.13468398 0.21396136 0.24764418 -185.56401 0 282900 -185.56401 -185.56401 0.071488341 0.17023928 0.045322486 -0.0010967404 -185.56401 0 283000 -185.56401 -185.56401 -0.00099894899 -0.00033328535 -0.00034841643 -0.0023151452 -185.56401 0 283100 -185.56401 -185.56401 -9.9377299e-06 -1.8179845e-07 -2.0255044e-05 -9.3763474e-06 -185.56401 0 283200 -185.56401 -185.56401 -6.3939217e-08 2.2148129e-08 3.806697e-07 -5.9463548e-07 -185.56401 0 283294 -185.56401 -185.56401 -3.7382265e-09 -3.6899842e-09 3.5537968e-09 -1.1078492e-08 -185.56401 0 Loop time of 8.98312 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.563716713 -185.56401377 -185.56401377 Force two-norm initial, final = 0.18733 5.29634e-11 Force max component initial, final = 0.172537 4.61828e-11 Final line search alpha, max atom move = 1 4.61828e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9479 | 7.9479 | 7.9479 | 0.0 | 88.48 Neigh | 0.26326 | 0.26326 | 0.26326 | 0.0 | 2.93 Comm | 0.20637 | 0.20637 | 0.20637 | 0.0 | 2.30 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0014427 | 0.0014427 | 0.0014427 | 0.0 | 0.02 Other | | 0.5639 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 283294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283294 -185.53774 -185.53774 4.5726493 -64.295225 36.374768 41.638405 -185.53774 0 283300 -185.53801 -185.53801 12.586258 36.606372 7.428335 -6.2759334 -185.53801 0 283400 -185.53814 -185.53814 -1.9261179 -0.20386559 -4.1118682 -1.46262 -185.53814 0 283500 -185.53814 -185.53814 0.10468387 -0.037335055 0.45241665 -0.10102998 -185.53814 0 283600 -185.53814 -185.53814 -0.024513005 -0.020014253 -0.0065552046 -0.046969558 -185.53814 0 283700 -185.53814 -185.53814 4.4653817e-05 -0.00023977894 0.00025580124 0.00011793916 -185.53814 0 283800 -185.53814 -185.53814 -0.00048306072 -0.00072731514 -0.00023608927 -0.00048577774 -185.53814 0 283900 -185.53814 -185.53814 5.9883897e-06 1.513177e-05 2.4989618e-05 -2.2156219e-05 -185.53814 0 284000 -185.53814 -185.53814 -3.6126702e-06 -3.6203903e-06 -4.0207923e-06 -3.196828e-06 -185.53814 0 284100 -185.53814 -185.53814 -9.4981112e-10 5.4652685e-10 -1.6054897e-09 -1.7904705e-09 -185.53814 0 284200 -185.53814 -185.53814 1.1533661e-08 -2.3757329e-09 1.6345462e-08 2.0631255e-08 -185.53814 0 284246 -185.53814 -185.53814 3.8180593e-10 2.2862432e-09 -5.7669745e-10 -5.6412792e-10 -185.53814 0 Loop time of 12.2271 on 1 procs for 952 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.537741792 -185.538141999 -185.538141999 Force two-norm initial, final = 0.355461 1.08122e-11 Force max component initial, final = 0.268073 9.53635e-12 Final line search alpha, max atom move = 1 9.53635e-12 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.954 | 10.954 | 10.954 | 0.0 | 89.59 Neigh | 0.42168 | 0.42168 | 0.42168 | 0.0 | 3.45 Comm | 0.23634 | 0.23634 | 0.23634 | 0.0 | 1.93 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.022372 | 0.022372 | 0.022372 | 0.0 | 0.18 Other | | 0.5925 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 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 : 284246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284246 -185.50632 -185.50632 10.610985 -58.123475 34.545137 55.411294 -185.50632 0 284300 -185.50686 -185.50686 -1.7789756 -1.241623 -2.7791096 -1.3161942 -185.50686 0 284400 -185.50688 -185.50688 0.46149309 0.68482804 0.14969752 0.5499537 -185.50688 0 284500 -185.50689 -185.50689 -0.0051202502 0.031391224 -0.080759682 0.034007707 -185.50689 0 284600 -185.50689 -185.50689 5.1301795e-06 -1.6230506e-05 2.028833e-05 1.1332715e-05 -185.50689 0 284700 -185.50689 -185.50689 -0.0018066856 -9.6402364e-05 -0.0021900293 -0.0031336253 -185.50689 0 284800 -185.50689 -185.50689 5.6088647e-07 -1.738033e-05 -2.1803729e-06 2.1243362e-05 -185.50689 0 284900 -185.50689 -185.50689 6.2692741e-06 4.0861317e-06 1.6349845e-05 -1.6281546e-06 -185.50689 0 284974 -185.50689 -185.50689 -1.2129528e-09 -1.6069119e-08 -3.1144608e-08 4.3574868e-08 -185.50689 0 Loop time of 9.59325 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.506315684 -185.506885558 -185.506885558 Force two-norm initial, final = 0.36726 1.98099e-09 Force max component initial, final = 0.242351 3.856e-10 Final line search alpha, max atom move = 0.5 1.928e-10 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.471 | 8.471 | 8.471 | 0.0 | 88.30 Neigh | 0.40704 | 0.40704 | 0.40704 | 0.0 | 4.24 Comm | 0.22248 | 0.22248 | 0.22248 | 0.0 | 2.32 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.02 Other | | 0.491 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 284974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284974 -185.47292 -185.47292 11.587396 -55.392351 31.243841 58.910698 -185.47292 0 285000 -185.47344 -185.47344 -0.1846127 -0.68874421 -2.0570103 2.1919164 -185.47344 0 285100 -185.47352 -185.47352 1.2000206 1.0259173 1.7584315 0.8157131 -185.47352 0 285200 -185.47353 -185.47353 -0.14326715 -0.20822748 -0.34025295 0.11867898 -185.47353 0 285300 -185.47353 -185.47353 0.13047782 0.16376448 0.064847707 0.16282128 -185.47353 0 285400 -185.47353 -185.47353 -0.0018684411 -0.002457165 0.0016697433 -0.0048179016 -185.47353 0 285500 -185.47353 -185.47353 -0.0063863234 -0.010648907 0.0022873418 -0.010797405 -185.47353 0 285600 -185.47353 -185.47353 -0.00035188366 -0.00053431127 -0.00035777949 -0.00016356023 -185.47353 0 285663 -185.47353 -185.47353 3.4851093e-05 -0.00012160601 0.00032281069 -9.6651401e-05 -185.47353 0 Loop time of 9.03672 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.472915576 -185.473527145 -185.473527145 Force two-norm initial, final = 0.364558 2.60917e-06 Force max component initial, final = 0.245656 1.346e-06 Final line search alpha, max atom move = 1 1.346e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8154 | 7.8154 | 7.8154 | 0.0 | 86.49 Neigh | 0.27348 | 0.27348 | 0.27348 | 0.0 | 3.03 Comm | 0.19559 | 0.19559 | 0.19559 | 0.0 | 2.16 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.017752 | 0.017752 | 0.017752 | 0.0 | 0.20 Other | | 0.7342 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285663 -185.44081 -185.44081 13.438276 -44.648739 27.789799 57.173768 -185.44081 0 285700 -185.44129 -185.44129 -1.4983612 -1.5245605 -3.7556503 0.78512732 -185.44129 0 285800 -185.44133 -185.44133 -1.2691641 -2.884932 -2.3237131 1.4011527 -185.44133 0 285900 -185.44135 -185.44135 -0.78828798 -1.4786728 -1.5313466 0.64515539 -185.44135 0 286000 -185.44135 -185.44135 -0.42444499 -0.41507528 -0.4627218 -0.39553789 -185.44135 0 286100 -185.44135 -185.44135 -0.050119043 -0.028323045 -0.071568052 -0.050466031 -185.44135 0 286200 -185.44135 -185.44135 0.010231583 0.0095945412 0.010118793 0.010981415 -185.44135 0 286300 -185.44135 -185.44135 0.00031701132 -0.00036772714 0.0036369552 -0.0023181941 -185.44135 0 286400 -185.44135 -185.44135 -0.00056428438 0.0014275289 -0.0015046783 -0.0016157037 -185.44135 0 286500 -185.44135 -185.44135 0.00031825543 -8.855096e-05 0.0011266817 -8.3364435e-05 -185.44135 0 286576 -185.44135 -185.44135 -0.00046194587 -0.0011769259 -0.00016875159 -4.0160128e-05 -185.44135 0 Loop time of 13.2146 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.440805641 -185.441354138 -185.441354138 Force two-norm initial, final = 0.32711 5.1112e-06 Force max component initial, final = 0.238439 4.91011e-06 Final line search alpha, max atom move = 1 4.91011e-06 Iterations, force evaluations = 913 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 79.83 Neigh | 1.4393 | 1.4393 | 1.4393 | 0.0 | 10.89 Comm | 0.44171 | 0.44171 | 0.44171 | 0.0 | 3.34 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0019233 | 0.0019233 | 0.0019233 | 0.0 | 0.01 Other | | 0.7822 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 353 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286576 -185.41365 -185.41365 13.677286 -38.952923 26.907233 53.077546 -185.41365 0 286600 -185.41399 -185.41399 3.2287514 0.17673377 8.6934327 0.81608779 -185.41399 0 286700 -185.41407 -185.41407 0.040685158 -1.3781579 -0.30794167 1.808155 -185.41407 0 286800 -185.41408 -185.41408 -0.087206897 -0.13619305 -0.08184304 -0.043584602 -185.41408 0 286900 -185.41408 -185.41408 -0.038350821 -0.13013429 -0.048733524 0.063815348 -185.41408 0 287000 -185.41408 -185.41408 0.0095257069 0.0051122468 0.0063767917 0.017088082 -185.41408 0 287100 -185.41408 -185.41408 -0.0037376406 -0.010883408 -0.0058970435 0.00556753 -185.41408 0 287200 -185.41408 -185.41408 -0.00070946276 -0.0018531489 -0.0010450772 0.00076983779 -185.41408 0 287251 -185.41408 -185.41408 1.4825226e-05 -9.1932239e-05 0.00017724184 -4.0833924e-05 -185.41408 0 Loop time of 9.27918 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 = -185.41364828 -185.414082979 -185.414082979 Force two-norm initial, final = 0.299242 1.35624e-06 Force max component initial, final = 0.221383 7.39248e-07 Final line search alpha, max atom move = 1 7.39248e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5746 | 7.5746 | 7.5746 | 0.0 | 81.63 Neigh | 0.92057 | 0.92057 | 0.92057 | 0.0 | 9.92 Comm | 0.35141 | 0.35141 | 0.35141 | 0.0 | 3.79 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.02 Other | | 0.4309 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 162 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 : 287251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287251 -185.39369 -185.39369 8.9731484 -33.692999 19.747326 40.865118 -185.39369 0 287300 -185.39392 -185.39392 0.094474953 0.057411625 3.2638804 -3.0378671 -185.39392 0 287400 -185.39394 -185.39394 -0.58860333 -0.59566708 -0.79007504 -0.38006788 -185.39394 0 287500 -185.39394 -185.39394 -0.20012597 -0.11423232 -0.3208421 -0.1653035 -185.39394 0 287600 -185.39394 -185.39394 0.16166282 0.21389436 -0.035429049 0.30652313 -185.39394 0 287700 -185.39394 -185.39394 -0.040192961 -0.12669565 -0.090320643 0.096437407 -185.39394 0 287800 -185.39394 -185.39394 -0.0024376202 -0.013795055 0.010375651 -0.0038934564 -185.39394 0 287900 -185.39394 -185.39394 -0.025187043 -0.082271558 -0.045063841 0.05177427 -185.39394 0 288000 -185.39394 -185.39394 -0.0092816085 -0.015245815 -0.024137803 0.011538792 -185.39394 0 288100 -185.39394 -185.39394 0.0016897127 0.00032994747 0.0068962228 -0.0021570322 -185.39394 0 288200 -185.39394 -185.39394 0.00083573451 0.00091766953 0.00066314503 0.00092638897 -185.39394 0 288226 -185.39394 -185.39394 3.3997008e-06 0.00013155176 -1.6456023e-05 -0.00010489663 -185.39394 0 Loop time of 12.8389 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 = -185.39368532 -185.393941786 -185.393941786 Force two-norm initial, final = 0.23765 8.12997e-07 Force max component initial, final = 0.170467 5.48907e-07 Final line search alpha, max atom move = 1 5.48907e-07 Iterations, force evaluations = 975 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.083 | 11.083 | 11.083 | 0.0 | 86.32 Neigh | 0.5387 | 0.5387 | 0.5387 | 0.0 | 4.20 Comm | 0.41338 | 0.41338 | 0.41338 | 0.0 | 3.22 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.022341 | 0.022341 | 0.022341 | 0.0 | 0.17 Other | | 0.7813 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 288226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288226 -185.38183 -185.38183 10.102255 -7.0876448 9.4600218 27.934388 -185.38183 0 288300 -185.38193 -185.38193 1.6555871 2.2852928 0.35193139 2.3295371 -185.38193 0 288400 -185.38193 -185.38193 -0.20093537 -0.20272373 -0.27664193 -0.12344046 -185.38193 0 288500 -185.38193 -185.38193 0.02828988 -0.0078016087 0.094718106 -0.0020468584 -185.38193 0 288600 -185.38193 -185.38193 -0.0037030816 -0.022153325 0.0052179235 0.0058261569 -185.38193 0 288700 -185.38193 -185.38193 -0.0002509244 -0.0027034533 0.001098662 0.00085201816 -185.38193 0 288800 -185.38193 -185.38193 -1.0764268e-05 -4.1024468e-05 8.9097234e-05 -8.036557e-05 -185.38193 0 288900 -185.38193 -185.38193 -6.2541398e-08 -5.6014675e-08 -2.73897e-07 1.4228749e-07 -185.38193 0 289000 -185.38193 -185.38193 3.1538018e-09 3.6570183e-10 4.0486036e-09 5.0470998e-09 -185.38193 0 289012 -185.38193 -185.38193 4.1277102e-08 8.1242053e-08 1.3574242e-07 -9.3153173e-08 -185.38193 0 Loop time of 10.0843 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.381826212 -185.381931524 -185.381931524 Force two-norm initial, final = 0.128 7.80139e-10 Force max component initial, final = 0.116537 5.66324e-10 Final line search alpha, max atom move = 1 5.66324e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8938 | 8.8938 | 8.8938 | 0.0 | 88.19 Neigh | 0.17275 | 0.17275 | 0.17275 | 0.0 | 1.71 Comm | 0.20178 | 0.20178 | 0.20178 | 0.0 | 2.00 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.02 Other | | 0.8141 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289012 -185.37835 -185.37835 13.279964 8.5454647 4.1572596 27.137168 -185.37835 0 289100 -185.3784 -185.3784 -0.071833787 0.7167228 0.029154449 -0.96137861 -185.3784 0 289200 -185.37841 -185.37841 0.12623163 0.19029508 0.16305188 0.025347937 -185.37841 0 289300 -185.37841 -185.37841 -0.066278672 0.033799372 -0.016778818 -0.21585657 -185.37841 0 289400 -185.37841 -185.37841 0.018397284 0.0042250029 0.027279927 0.023686921 -185.37841 0 289500 -185.37841 -185.37841 -3.57508e-05 -0.00019027085 4.9600791e-05 3.3417654e-05 -185.37841 0 289504 -185.37841 -185.37841 -0.00049579069 -0.0017693315 0.00024163222 4.0327193e-05 -185.37841 0 Loop time of 6.33549 on 1 procs for 492 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.378354485 -185.378407383 -185.378407383 Force two-norm initial, final = 0.120336 7.57632e-06 Force max component initial, final = 0.113221 7.38254e-06 Final line search alpha, max atom move = 1 7.38254e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5209 | 5.5209 | 5.5209 | 0.0 | 87.14 Neigh | 0.18679 | 0.18679 | 0.18679 | 0.0 | 2.95 Comm | 0.14584 | 0.14584 | 0.14584 | 0.0 | 2.30 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.02 Other | | 0.4807 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289504 -185.38339 -185.38339 -7.8884218 -5.0998317 -6.3619794 -12.203454 -185.38339 0 289600 -185.38342 -185.38342 0.52701681 1.016365 1.22973 -0.6650446 -185.38342 0 289700 -185.38342 -185.38342 -0.028716843 -0.030589172 -0.090170339 0.034608982 -185.38342 0 289800 -185.38342 -185.38342 0.028902888 0.030855545 0.055817374 3.5745738e-05 -185.38342 0 289900 -185.38342 -185.38342 0.00015027337 0.0025042038 0.0018822615 -0.0039356452 -185.38342 0 289945 -185.38342 -185.38342 6.0214445e-06 4.692953e-06 2.28988e-05 -9.5274192e-06 -185.38342 0 Loop time of 5.72045 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.383389948 -185.383419403 -185.383419403 Force two-norm initial, final = 0.0619413 1.15302e-07 Force max component initial, final = 0.0509208 9.55434e-08 Final line search alpha, max atom move = 1 9.55434e-08 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1107 | 5.1107 | 5.1107 | 0.0 | 89.34 Neigh | 0.14776 | 0.14776 | 0.14776 | 0.0 | 2.58 Comm | 0.17985 | 0.17985 | 0.17985 | 0.0 | 3.14 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.021264 | 0.021264 | 0.021264 | 0.0 | 0.37 Other | | 0.2608 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 38 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 : 289945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289945 -185.39682 -185.39682 -8.7707982 7.6909154 -11.723498 -22.279812 -185.39682 0 290000 -185.39693 -185.39693 -0.63780811 0.38445442 -0.79370419 -1.5041746 -185.39693 0 290100 -185.39695 -185.39695 -0.16552515 -0.29516274 -0.044912089 -0.15650061 -185.39695 0 290200 -185.39696 -185.39696 0.61572284 -0.26217234 1.0068964 1.1024445 -185.39696 0 290300 -185.39696 -185.39696 0.024126902 0.031597218 0.030177335 0.010606153 -185.39696 0 290400 -185.39696 -185.39696 0.017698452 0.018086763 0.01834151 0.016667083 -185.39696 0 290500 -185.39696 -185.39696 -0.00021221373 -0.000388774 -0.0010237571 0.00077588991 -185.39696 0 290600 -185.39696 -185.39696 -4.4107519e-05 -5.7950547e-05 -3.4628365e-05 -3.9743645e-05 -185.39696 0 290662 -185.39696 -185.39696 2.1271469e-06 2.8834627e-06 1.8358553e-06 1.6621227e-06 -185.39696 0 Loop time of 9.34891 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.396824692 -185.396957885 -185.396957885 Force two-norm initial, final = 0.111706 6.64836e-08 Force max component initial, final = 0.0929596 1.47961e-08 Final line search alpha, max atom move = 0.5 7.39805e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0497 | 8.0497 | 8.0497 | 0.0 | 86.10 Neigh | 0.42225 | 0.42225 | 0.42225 | 0.0 | 4.52 Comm | 0.2212 | 0.2212 | 0.2212 | 0.0 | 2.37 Output | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.22 Modify | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 0.02 Other | | 0.6336 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 290662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290662 -185.41815 -185.41815 -5.4196462 35.466878 -16.027575 -35.698243 -185.41815 0 290700 -185.41836 -185.41836 -4.556257 -6.4713947 -5.2361225 -1.9612537 -185.41836 0 290800 -185.41837 -185.41837 -0.23172271 -0.13441786 -0.3059523 -0.25479797 -185.41837 0 290900 -185.41837 -185.41837 -0.069968995 -0.14131122 0.074197228 -0.14279299 -185.41837 0 291000 -185.41837 -185.41837 0.0033820975 0.0074396216 0.0055206171 -0.0028139461 -185.41837 0 291100 -185.41837 -185.41837 0.00010631856 0.00012828872 0.00025591035 -6.5243381e-05 -185.41837 0 291111 -185.41837 -185.41837 -3.0468993e-05 0.00047090231 0.00076502256 -0.0013273318 -185.41837 0 Loop time of 5.95606 on 1 procs for 449 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.418145178 -185.418372807 -185.418372807 Force two-norm initial, final = 0.222189 6.80002e-06 Force max component initial, final = 0.148932 5.53805e-06 Final line search alpha, max atom move = 1 5.53805e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1518 | 5.1518 | 5.1518 | 0.0 | 86.50 Neigh | 0.33454 | 0.33454 | 0.33454 | 0.0 | 5.62 Comm | 0.088941 | 0.088941 | 0.088941 | 0.0 | 1.49 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.021325 | 0.021325 | 0.021325 | 0.0 | 0.36 Other | | 0.3592 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 74 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 : 291111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291111 -185.44571 -185.44571 -9.560491 40.602596 -22.200044 -47.084025 -185.44571 0 291200 -185.44611 -185.44611 1.6045914 1.9400227 -0.40405509 3.2778066 -185.44611 0 291300 -185.44612 -185.44612 1.067627 -0.069791384 1.5648968 1.7077757 -185.44612 0 291400 -185.44613 -185.44613 0.20067483 0.023448147 0.41176153 0.16681481 -185.44613 0 291500 -185.44613 -185.44613 0.054249606 0.021842204 0.094155206 0.046751408 -185.44613 0 291600 -185.44613 -185.44613 0.00086555058 0.0038842571 -0.003463707 0.0021761016 -185.44613 0 291694 -185.44613 -185.44613 0.00037964076 -0.0002657845 0.0013207576 8.3949162e-05 -185.44613 0 Loop time of 7.99578 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.445709073 -185.446126189 -185.446126189 Force two-norm initial, final = 0.277978 5.637e-06 Force max component initial, final = 0.196422 5.51009e-06 Final line search alpha, max atom move = 1 5.51009e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6179 | 6.6179 | 6.6179 | 0.0 | 82.77 Neigh | 0.62252 | 0.62252 | 0.62252 | 0.0 | 7.79 Comm | 0.23897 | 0.23897 | 0.23897 | 0.0 | 2.99 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.01 Other | | 0.515 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 142 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 : 291694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291694 -185.47763 -185.47763 -13.009861 43.257993 -27.474331 -54.813243 -185.47763 0 291700 -185.47797 -185.47797 -27.225885 -18.136337 -27.993071 -35.548246 -185.47797 0 291800 -185.47816 -185.47816 1.1857627 -1.0985606 1.0916386 3.5642102 -185.47816 0 291900 -185.47816 -185.47816 -0.21660737 -0.12779969 -0.61707369 0.095051257 -185.47816 0 292000 -185.47816 -185.47816 -0.027114388 -0.062112158 -0.043218427 0.023987422 -185.47816 0 292100 -185.47816 -185.47816 -0.0090943248 -0.03282088 0.031837471 -0.026299566 -185.47816 0 292200 -185.47816 -185.47816 -0.00096434611 0.0016664973 -0.010366969 0.0058074329 -185.47816 0 292300 -185.47816 -185.47816 -8.0638584e-05 -0.00040437453 -1.6156369e-05 0.00017861514 -185.47816 0 292400 -185.47816 -185.47816 0.00015529152 0.00014265675 0.00017237577 0.00015084202 -185.47816 0 292420 -185.47816 -185.47816 1.2171128e-07 2.9289935e-06 8.5671745e-07 -3.4205771e-06 -185.47816 0 Loop time of 9.55572 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.477633218 -185.478164837 -185.478164837 Force two-norm initial, final = 0.316039 7.77919e-08 Force max component initial, final = 0.228645 1.44549e-08 Final line search alpha, max atom move = 0.5 7.22747e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3483 | 8.3483 | 8.3483 | 0.0 | 87.36 Neigh | 0.3585 | 0.3585 | 0.3585 | 0.0 | 3.75 Comm | 0.24634 | 0.24634 | 0.24634 | 0.0 | 2.58 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.02 Other | | 0.6008 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292420 -185.51079 -185.51079 -5.1097188 57.494617 -30.372903 -42.450871 -185.51079 0 292500 -185.51129 -185.51129 1.6421348 1.6052093 1.8049565 1.5162385 -185.51129 0 292600 -185.5113 -185.5113 -0.084100444 0.07407971 0.11184473 -0.43822577 -185.5113 0 292700 -185.5113 -185.5113 0.079595187 0.13213165 0.21703634 -0.11038243 -185.5113 0 292800 -185.5113 -185.5113 -0.08480655 0.027112497 -0.13232361 -0.14920854 -185.5113 0 292900 -185.5113 -185.5113 0.0061522723 0.02892346 -0.016637834 0.0061711909 -185.5113 0 293000 -185.5113 -185.5113 0.00042389042 -0.00046171876 0.0020922504 -0.00035886041 -185.5113 0 293100 -185.5113 -185.5113 0.00033239192 0.00043706231 -0.00061704294 0.0011771564 -185.5113 0 293200 -185.5113 -185.5113 1.4365084e-07 -4.4736065e-06 4.6174502e-06 2.8710885e-07 -185.5113 0 293300 -185.5113 -185.5113 1.5451802e-08 3.3896663e-08 8.1198576e-09 4.3388862e-09 -185.5113 0 293400 -185.5113 -185.5113 -1.7084086e-09 -2.002712e-09 -1.6562723e-09 -1.4662416e-09 -185.5113 0 293500 -185.5113 -185.5113 -3.0953287e-10 -2.3453946e-10 -2.1184439e-10 -4.8221476e-10 -185.5113 0 293511 -185.5113 -185.5113 -1.1902464e-10 -2.2353195e-09 -9.4979088e-10 2.8280365e-09 -185.5113 0 Loop time of 14.1529 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 = -185.510793455 -185.511299831 -185.511299831 Force two-norm initial, final = 0.326864 1.56409e-11 Force max component initial, final = 0.239801 1.17967e-11 Final line search alpha, max atom move = 1 1.17967e-11 Iterations, force evaluations = 1091 2181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.572 | 12.572 | 12.572 | 0.0 | 88.83 Neigh | 0.35627 | 0.35627 | 0.35627 | 0.0 | 2.52 Comm | 0.23696 | 0.23696 | 0.23696 | 0.0 | 1.67 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.018583 | 0.018583 | 0.018583 | 0.0 | 0.13 Other | | 0.9691 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293511 -185.54177 -185.54177 -10.305532 55.815297 -33.716097 -53.015795 -185.54177 0 293600 -185.5423 -185.5423 0.20259433 -0.58532111 -0.22344077 1.4165449 -185.5423 0 293700 -185.54231 -185.54231 0.51639835 0.52967188 0.36299372 0.65652946 -185.54231 0 293800 -185.54231 -185.54231 -0.0045066171 -0.012972909 -0.018318321 0.017771378 -185.54231 0 293900 -185.54231 -185.54231 0.0060835219 -0.0039726451 -0.010648215 0.032871425 -185.54231 0 294000 -185.54231 -185.54231 -0.00025599841 0.00082114608 -0.000485985 -0.0011031563 -185.54231 0 294061 -185.54231 -185.54231 5.2131627e-05 5.0276794e-05 4.6646539e-05 5.9471548e-05 -185.54231 0 Loop time of 7.5691 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.541771525 -185.542312389 -185.542312389 Force two-norm initial, final = 0.35309 5.03975e-07 Force max component initial, final = 0.232785 2.48064e-07 Final line search alpha, max atom move = 1 2.48064e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0574 | 6.0574 | 6.0574 | 0.0 | 80.03 Neigh | 0.63263 | 0.63263 | 0.63263 | 0.0 | 8.36 Comm | 0.23737 | 0.23737 | 0.23737 | 0.0 | 3.14 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.017387 | 0.017387 | 0.017387 | 0.0 | 0.23 Other | | 0.6242 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 138 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 : 294061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294061 -185.56705 -185.56705 -14.265494 54.277944 -39.856121 -57.218304 -185.56705 0 294100 -185.56748 -185.56748 -2.9691578 -7.6012316 -4.7285656 3.4223239 -185.56748 0 294200 -185.56751 -185.56751 -1.3041998 -2.5858448 -2.7824041 1.4556494 -185.56751 0 294300 -185.56753 -185.56753 -0.7151747 -1.3975826 -1.4626424 0.71470087 -185.56753 0 294400 -185.56753 -185.56753 -0.40560824 -0.53531501 -0.48890152 -0.19260819 -185.56753 0 294500 -185.56754 -185.56754 0.17892423 0.188552 0.23291043 0.11531028 -185.56754 0 294600 -185.56754 -185.56754 -0.056553749 -0.034861093 -0.062889957 -0.071910196 -185.56754 0 294700 -185.56754 -185.56754 0.082540314 0.089018871 0.083578935 0.075023136 -185.56754 0 294758 -185.56754 -185.56754 0.0048192283 0.0084086272 0.0036726211 0.0023764366 -185.56754 0 Loop time of 10.3627 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.567045076 -185.567535989 -185.567535989 Force two-norm initial, final = 0.370321 6.12206e-05 Force max component initial, final = 0.238614 3.50489e-05 Final line search alpha, max atom move = 1 3.50489e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2891 | 8.2891 | 8.2891 | 0.0 | 79.99 Neigh | 1.3275 | 1.3275 | 1.3275 | 0.0 | 12.81 Comm | 0.27768 | 0.27768 | 0.27768 | 0.0 | 2.68 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.01 Other | | 0.4668 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 334 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294758 -185.58308 -185.58308 -15.123376 46.256623 -40.797106 -50.829645 -185.58308 0 294800 -185.58337 -185.58337 0.65826935 1.5403396 1.5462174 -1.111749 -185.58337 0 294900 -185.58342 -185.58342 0.32299207 0.44645485 0.42492498 0.097596382 -185.58342 0 295000 -185.58342 -185.58342 0.084697976 0.19488806 0.031850686 0.027355186 -185.58342 0 295100 -185.58342 -185.58342 -0.17022802 -0.096189864 -0.055697033 -0.35879716 -185.58342 0 295200 -185.58342 -185.58342 0.013391344 0.019758027 0.0084623145 0.01195369 -185.58342 0 295300 -185.58342 -185.58342 0.00010083709 0.00015737481 9.7139043e-06 0.00013542254 -185.58342 0 295400 -185.58342 -185.58342 2.1720671e-06 5.6388913e-06 -4.5199013e-06 5.3972112e-06 -185.58342 0 295500 -185.58342 -185.58342 -6.7409745e-07 -6.3317712e-07 -7.3026089e-07 -6.5885433e-07 -185.58342 0 295600 -185.58342 -185.58342 -2.8049693e-07 -1.2722813e-07 -7.6835443e-07 5.4091782e-08 -185.58342 0 295700 -185.58342 -185.58342 1.2404009e-07 -1.6846374e-08 1.6142484e-07 2.275418e-07 -185.58342 0 295800 -185.58342 -185.58342 -7.6440309e-10 -1.8477774e-09 1.1094132e-09 -1.554845e-09 -185.58342 0 295830 -185.58342 -185.58342 5.9993386e-10 6.1206491e-10 3.5458613e-10 8.3315055e-10 -185.58342 0 Loop time of 13.9182 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.583083931 -185.583424454 -185.583424454 Force two-norm initial, final = 0.334254 5.07521e-12 Force max component initial, final = 0.211945 3.47426e-12 Final line search alpha, max atom move = 1 3.47426e-12 Iterations, force evaluations = 1072 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.315 | 12.315 | 12.315 | 0.0 | 88.48 Neigh | 0.50409 | 0.50409 | 0.50409 | 0.0 | 3.62 Comm | 0.37855 | 0.37855 | 0.37855 | 0.0 | 2.72 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.043058 | 0.043058 | 0.043058 | 0.0 | 0.31 Other | | 0.677 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295830 -185.58667 -185.58667 -0.86275805 39.903644 -35.606979 -6.8849393 -185.58667 0 295900 -185.58672 -185.58672 -0.029320045 -0.095649077 0.69145642 -0.68376748 -185.58672 0 296000 -185.58672 -185.58672 0.005322898 0.13380334 0.021138323 -0.13897297 -185.58672 0 296100 -185.58672 -185.58672 -0.21325557 -0.20792356 -0.29599157 -0.1358516 -185.58672 0 296200 -185.58672 -185.58672 -0.10820886 -0.12443082 -0.16141606 -0.038779695 -185.58672 0 296300 -185.58672 -185.58672 -0.025603039 -0.016994074 -0.031084673 -0.028730369 -185.58672 0 296400 -185.58672 -185.58672 -0.0031770439 -0.0034825915 -0.0034616083 -0.0025869319 -185.58672 0 296500 -185.58672 -185.58672 -0.0025640719 -0.00084557701 -0.0018281436 -0.0050184953 -185.58672 0 296600 -185.58672 -185.58672 0.002554872 0.0025511835 0.0024691814 0.0026442509 -185.58672 0 296606 -185.58672 -185.58672 5.8779407e-06 7.5650243e-06 -4.2232459e-06 1.4292044e-05 -185.58672 0 Loop time of 9.82572 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.586665646 -185.586720581 -185.586720581 Force two-norm initial, final = 0.224939 8.07274e-07 Force max component initial, final = 0.166362 1.62227e-07 Final line search alpha, max atom move = 0.5 8.11137e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.043 | 9.043 | 9.043 | 0.0 | 92.03 Neigh | 0.028077 | 0.028077 | 0.028077 | 0.0 | 0.29 Comm | 0.23534 | 0.23534 | 0.23534 | 0.0 | 2.40 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0015967 | 0.0015967 | 0.0015967 | 0.0 | 0.02 Other | | 0.5174 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296606 -185.57497 -185.57497 -3.9909844 22.770453 -38.998956 4.2555497 -185.57497 0 296700 -185.57506 -185.57506 0.37763852 0.57917175 0.28090324 0.27284057 -185.57506 0 296800 -185.57506 -185.57506 0.056774116 -0.11509468 0.15349266 0.13192437 -185.57506 0 296900 -185.57507 -185.57507 0.11625437 0.26827181 0.075670462 0.004820845 -185.57507 0 297000 -185.57507 -185.57507 -0.00099664503 -2.5950105e-05 0.00025327368 -0.0032172587 -185.57507 0 297100 -185.57507 -185.57507 0.00043567153 0.00080261076 0.0010317237 -0.00052731992 -185.57507 0 297200 -185.57507 -185.57507 1.2794639e-05 -5.6267757e-07 2.7144413e-05 1.180218e-05 -185.57507 0 297212 -185.57507 -185.57507 -3.5605388e-07 1.705442e-07 5.680727e-07 -1.8067785e-06 -185.57507 0 Loop time of 7.88566 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.574973285 -185.575065029 -185.575065029 Force two-norm initial, final = 0.189766 1.2284e-08 Force max component initial, final = 0.162589 7.53215e-09 Final line search alpha, max atom move = 1 7.53215e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9403 | 6.9403 | 6.9403 | 0.0 | 88.01 Neigh | 0.15937 | 0.15937 | 0.15937 | 0.0 | 2.02 Comm | 0.25434 | 0.25434 | 0.25434 | 0.0 | 3.23 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.02 Other | | 0.5301 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 297212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297212 -185.54748 -185.54748 9.3271888 13.770613 -32.022553 46.233507 -185.54748 0 297300 -185.54787 -185.54787 -0.84095758 -0.57011482 -1.1264379 -0.82632005 -185.54787 0 297400 -185.54788 -185.54788 -0.17509452 -0.14907625 -0.1448418 -0.2313655 -185.54788 0 297500 -185.54788 -185.54788 -0.1188808 -0.14294079 -0.12607452 -0.087627085 -185.54788 0 297600 -185.54788 -185.54788 -0.0019889003 0.0064266132 -0.019007214 0.0066139003 -185.54788 0 297700 -185.54788 -185.54788 -0.0010088393 -0.0012649002 -0.00068969315 -0.0010719247 -185.54788 0 297800 -185.54788 -185.54788 -3.7351995e-05 -5.1837477e-05 -9.0579295e-05 3.0360788e-05 -185.54788 0 297857 -185.54788 -185.54788 9.3703666e-08 1.1931536e-07 9.1568655e-08 7.0226978e-08 -185.54788 0 Loop time of 8.52464 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.547481533 -185.547878481 -185.547878481 Force two-norm initial, final = 0.244477 3.59108e-09 Force max component initial, final = 0.192744 6.28116e-10 Final line search alpha, max atom move = 1 6.28116e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1326 | 7.1326 | 7.1326 | 0.0 | 83.67 Neigh | 0.55904 | 0.55904 | 0.55904 | 0.0 | 6.56 Comm | 0.2667 | 0.2667 | 0.2667 | 0.0 | 3.13 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.02 Other | | 0.5647 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297857 -185.50518 -185.50518 16.359832 -1.1531751 -23.505074 73.737745 -185.50518 0 297900 -185.5061 -185.5061 3.4703427 5.2512283 1.0758906 4.0839091 -185.5061 0 298000 -185.5062 -185.5062 -0.31470986 -2.6358559 1.2508834 0.44084295 -185.5062 0 298100 -185.50621 -185.50621 -0.21078377 0.50569067 -1.0276511 -0.11039089 -185.50621 0 298200 -185.50621 -185.50621 -0.090110089 -0.27651611 -0.073534099 0.079719939 -185.50621 0 298300 -185.50621 -185.50621 0.0042263987 0.0040495476 0.0036506999 0.0049789487 -185.50621 0 298400 -185.50621 -185.50621 0.0011760942 0.0031033447 0.0017610187 -0.0013360809 -185.50621 0 298406 -185.50621 -185.50621 -0.0004962552 -0.00018590418 -0.00017168891 -0.0011311725 -185.50621 0 Loop time of 7.83585 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 = -185.505179262 -185.506214572 -185.506214572 Force two-norm initial, final = 0.328302 4.96216e-06 Force max component initial, final = 0.307432 4.71546e-06 Final line search alpha, max atom move = 1 4.71546e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0657 | 6.0657 | 6.0657 | 0.0 | 77.41 Neigh | 0.96485 | 0.96485 | 0.96485 | 0.0 | 12.31 Comm | 0.24057 | 0.24057 | 0.24057 | 0.0 | 3.07 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.01 Other | | 0.5634 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 190 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 : 298406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298406 -185.45081 -185.45081 18.653847 -19.473669 -20.53991 95.97512 -185.45081 0 298500 -185.45228 -185.45228 0.32142076 -0.49084742 -1.1016537 2.5567634 -185.45228 0 298600 -185.45233 -185.45233 -0.90651651 -0.51044011 -0.28942654 -1.9196829 -185.45233 0 298700 -185.45233 -185.45233 -0.042489674 -0.16474065 -0.174643 0.21191463 -185.45233 0 298800 -185.45234 -185.45234 0.10994963 -0.11843062 0.27231379 0.17596571 -185.45234 0 298900 -185.45234 -185.45234 0.1721725 0.26139753 0.22175555 0.033364405 -185.45234 0 299000 -185.45234 -185.45234 0.032356499 0.060267504 0.06552827 -0.028726278 -185.45234 0 299100 -185.45234 -185.45234 0.05891271 0.097581738 0.09663093 -0.017474537 -185.45234 0 299200 -185.45234 -185.45234 -0.015132535 -0.012842339 -0.011542914 -0.021012352 -185.45234 0 299297 -185.45234 -185.45234 2.7764368e-05 8.4601426e-05 6.1145034e-05 -6.2453355e-05 -185.45234 0 Loop time of 12.7371 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.450814549 -185.452336188 -185.452336188 Force two-norm initial, final = 0.424483 4.30588e-06 Force max component initial, final = 0.400224 9.38699e-07 Final line search alpha, max atom move = 0.5 4.69349e-07 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.436 | 10.436 | 10.436 | 0.0 | 81.94 Neigh | 1.1905 | 1.1905 | 1.1905 | 0.0 | 9.35 Comm | 0.43743 | 0.43743 | 0.43743 | 0.0 | 3.43 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.001827 | 0.001827 | 0.001827 | 0.0 | 0.01 Other | | 0.6707 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 320 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299297 -185.38768 -185.38768 32.031802 -24.623264 -10.795384 131.51405 -185.38768 0 299300 -185.38827 -185.38827 -4.8049009 119.33799 -89.14567 -44.607018 -185.38827 0 299400 -185.39015 -185.39015 -9.4923075 -4.5186878 -15.773976 -8.1842586 -185.39015 0 299500 -185.39028 -185.39028 -2.1433529 -1.1853621 -0.99856261 -4.2461341 -185.39028 0 299600 -185.39029 -185.39029 -0.16493137 -0.10695485 -0.3438685 -0.043970745 -185.39029 0 299700 -185.39029 -185.39029 -0.36696431 -0.42612887 -0.15491392 -0.51985014 -185.39029 0 299800 -185.39029 -185.39029 -0.17402283 -0.092371979 -0.22057036 -0.20912616 -185.39029 0 299900 -185.39029 -185.39029 0.13662691 0.09925556 0.13903415 0.17159103 -185.39029 0 300000 -185.39029 -185.39029 0.020227082 -0.058009319 0.039006708 0.079683858 -185.39029 0 300100 -185.39029 -185.39029 -0.0010347601 -0.0012027047 -4.6465539e-06 -0.001896929 -185.39029 0 300200 -185.39029 -185.39029 1.6968782e-05 6.9020646e-05 6.1596863e-05 -7.9711164e-05 -185.39029 0 300300 -185.39029 -185.39029 -2.3070891e-06 -3.8743147e-06 -1.0054386e-06 -2.0415139e-06 -185.39029 0 300305 -185.39029 -185.39029 3.368176e-06 7.1282426e-05 -7.1791938e-05 1.061404e-05 -185.39029 0 Loop time of 14.0364 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.387682516 -185.390291097 -185.390291097 Force two-norm initial, final = 0.567618 4.24854e-07 Force max component initial, final = 0.548518 2.99537e-07 Final line search alpha, max atom move = 1 2.99537e-07 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.211 | 11.211 | 11.211 | 0.0 | 79.87 Neigh | 1.3092 | 1.3092 | 1.3092 | 0.0 | 9.33 Comm | 0.45735 | 0.45735 | 0.45735 | 0.0 | 3.26 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0021515 | 0.0021515 | 0.0021515 | 0.0 | 0.02 Other | | 1.056 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 276 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300305 -185.32123 -185.32123 29.664586 -34.633033 -4.1204202 127.74721 -185.32123 0 300400 -185.32361 -185.32361 0.0097698856 -1.0052336 -1.3921007 2.426644 -185.32361 0 300500 -185.32369 -185.32369 -0.70582343 -0.76033148 -0.99695394 -0.36018487 -185.32369 0 300600 -185.32369 -185.32369 0.090645601 -0.13636657 0.051283112 0.35702026 -185.32369 0 300700 -185.32369 -185.32369 -0.029493603 -0.03846217 -0.10067481 0.05065617 -185.32369 0 300800 -185.32369 -185.32369 0.022198259 0.084455882 0.032792446 -0.050653552 -185.32369 0 300900 -185.32369 -185.32369 -0.043372405 -0.04717896 -0.054382714 -0.028555541 -185.32369 0 301000 -185.32369 -185.32369 0.0084399294 0.00931783 -0.028342083 0.044344041 -185.32369 0 301100 -185.32369 -185.32369 -9.7440477e-05 -0.00068590118 0.0009289966 -0.00053541685 -185.32369 0 301200 -185.32369 -185.32369 -9.3239361e-05 -0.00017482295 -3.6521526e-05 -6.8373611e-05 -185.32369 0 301224 -185.32369 -185.32369 -6.946593e-05 -6.0536715e-05 -9.1432845e-05 -5.6428229e-05 -185.32369 0 Loop time of 12.4738 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.321227801 -185.323690833 -185.323690833 Force two-norm initial, final = 0.561375 5.15036e-07 Force max component initial, final = 0.533016 3.81579e-07 Final line search alpha, max atom move = 1 3.81579e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.044 | 10.044 | 10.044 | 0.0 | 80.52 Neigh | 0.91583 | 0.91583 | 0.91583 | 0.0 | 7.34 Comm | 0.59419 | 0.59419 | 0.59419 | 0.0 | 4.76 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.038526 | 0.038526 | 0.038526 | 0.0 | 0.31 Other | | 0.8814 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 208 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 : 301224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301224 -185.25361 -185.25361 26.167913 -42.057457 -6.5893393 127.15054 -185.25361 0 301300 -185.25594 -185.25594 -2.4426366 -4.204723 -0.25172265 -2.8714641 -185.25594 0 301400 -185.256 -185.256 -0.75183157 -0.04387528 0.22833257 -2.439952 -185.256 0 301500 -185.25604 -185.25604 -1.1915683 -0.21123223 -2.0117878 -1.351685 -185.25604 0 301600 -185.25604 -185.25604 0.017948677 0.031272195 0.012696497 0.0098773397 -185.25604 0 301700 -185.25604 -185.25604 0.00028880211 -0.00027857134 0.0018663597 -0.00072138202 -185.25604 0 301758 -185.25604 -185.25604 2.019998e-05 5.6835801e-05 0.00015166086 -0.00014789672 -185.25604 0 Loop time of 7.9834 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.253609106 -185.256039834 -185.256039834 Force two-norm initial, final = 0.568537 2.03568e-06 Force max component initial, final = 0.530683 6.33109e-07 Final line search alpha, max atom move = 1 6.33109e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0317 | 6.0317 | 6.0317 | 0.0 | 75.55 Neigh | 1.2419 | 1.2419 | 1.2419 | 0.0 | 15.56 Comm | 0.22459 | 0.22459 | 0.22459 | 0.0 | 2.81 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.01 Other | | 0.4839 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 265 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301758 -185.18838 -185.18838 19.47036 -54.635351 -6.5682864 119.61472 -185.18838 0 301800 -185.19044 -185.19044 4.1278136 -0.13528241 5.1438905 7.3748328 -185.19044 0 301900 -185.19061 -185.19061 3.6772988 3.9467624 3.1844171 3.900717 -185.19061 0 302000 -185.19063 -185.19063 0.25173092 -0.68707859 0.78213257 0.66013877 -185.19063 0 302100 -185.19063 -185.19063 0.27457554 0.49420504 0.22575541 0.10376618 -185.19063 0 302200 -185.19063 -185.19063 -0.042217923 -0.0091918543 -0.069685203 -0.047776712 -185.19063 0 302300 -185.19063 -185.19063 0.0059911466 0.060387735 -0.0024133728 -0.040000923 -185.19063 0 302400 -185.19063 -185.19063 -0.01868879 -0.035343137 -0.031351438 0.010628205 -185.19063 0 302500 -185.19063 -185.19063 0.0081367204 0.012224904 0.010699077 0.0014861798 -185.19063 0 302600 -185.19063 -185.19063 -0.0025417779 -0.0014631881 -0.0018243876 -0.0043377578 -185.19063 0 302700 -185.19063 -185.19063 -0.0038317415 -0.0028633748 -0.00054908531 -0.0080827645 -185.19063 0 302800 -185.19063 -185.19063 -0.00065920147 -4.2945535e-06 -0.00032910744 -0.0016442024 -185.19063 0 302900 -185.19063 -185.19063 -1.3383718e-06 1.0155166e-07 -1.2491452e-06 -2.8675219e-06 -185.19063 0 302970 -185.19063 -185.19063 8.4667939e-07 1.5606048e-06 -4.8331322e-08 1.0277647e-06 -185.19063 0 Loop time of 16.2059 on 1 procs for 1212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.188377821 -185.190632328 -185.190632328 Force two-norm initial, final = 0.557946 7.82635e-09 Force max component initial, final = 0.499359 6.51843e-09 Final line search alpha, max atom move = 1 6.51843e-09 Iterations, force evaluations = 1212 2423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.621 | 13.621 | 13.621 | 0.0 | 84.05 Neigh | 1.0419 | 1.0419 | 1.0419 | 0.0 | 6.43 Comm | 0.45121 | 0.45121 | 0.45121 | 0.0 | 2.78 Output | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.00 Modify | 0.0024724 | 0.0024724 | 0.0024724 | 0.0 | 0.02 Other | | 1.089 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 214 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 : 302970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302970 -185.1292 -185.1292 19.311732 -56.329382 -4.9806035 119.24518 -185.1292 0 303000 -185.13091 -185.13091 3.0144131 4.1661055 19.441889 -14.564755 -185.13091 0 303100 -185.13114 -185.13114 0.16819511 -0.15264654 -0.23320813 0.89044 -185.13114 0 303200 -185.13115 -185.13115 -0.20582832 -0.155999 -0.26620007 -0.19528588 -185.13115 0 303300 -185.13115 -185.13115 -0.24513609 -0.16246325 -0.37503167 -0.19791335 -185.13115 0 303400 -185.13115 -185.13115 -0.0069226796 -0.0011807533 -0.0013320821 -0.018255203 -185.13115 0 303500 -185.13115 -185.13115 0.0015831667 0.0002087026 0.00053756967 0.0040032279 -185.13115 0 303509 -185.13115 -185.13115 -0.00040084786 -3.0153229e-05 -0.0015993727 0.0004269824 -185.13115 0 Loop time of 7.69556 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.129195617 -185.131153612 -185.131153612 Force two-norm initial, final = 0.558215 6.95171e-06 Force max component initial, final = 0.497944 6.67983e-06 Final line search alpha, max atom move = 1 6.67983e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2726 | 6.2726 | 6.2726 | 0.0 | 81.51 Neigh | 0.76314 | 0.76314 | 0.76314 | 0.0 | 9.92 Comm | 0.21982 | 0.21982 | 0.21982 | 0.0 | 2.86 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.01 Other | | 0.4387 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 194 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 : 303509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303509 -185.07791 -185.07791 20.539593 -48.399443 -0.74888734 110.76711 -185.07791 0 303600 -185.07942 -185.07942 1.4512678 0.56463186 0.96031909 2.8288524 -185.07942 0 303700 -185.07946 -185.07946 1.6244526 0.26152163 -0.68750173 5.2993378 -185.07946 0 303800 -185.07948 -185.07948 0.57069742 -0.071419094 0.22912731 1.554384 -185.07948 0 303900 -185.07948 -185.07948 0.62439876 1.2475161 0.40924936 0.21643079 -185.07948 0 304000 -185.07948 -185.07948 -0.11975119 -0.083342239 -0.17819021 -0.097721136 -185.07948 0 304100 -185.07948 -185.07948 -0.23687709 -0.3889054 -0.060686134 -0.26103972 -185.07948 0 304200 -185.07948 -185.07948 0.015124794 0.042428943 -0.017040047 0.019985486 -185.07948 0 304300 -185.07948 -185.07948 0.001340778 0.0017857208 0.00061290707 0.001623706 -185.07948 0 304400 -185.07948 -185.07948 3.5292588e-06 -1.4772484e-06 -5.6496439e-06 1.7714669e-05 -185.07948 0 304500 -185.07948 -185.07948 2.4749178e-06 1.0626003e-06 2.3257107e-06 4.0364423e-06 -185.07948 0 304586 -185.07948 -185.07948 -1.3196015e-07 -1.4794851e-07 -1.2389375e-07 -1.2403817e-07 -185.07948 0 Loop time of 15.8095 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.077907375 -185.079481796 -185.079481796 Force two-norm initial, final = 0.510966 1.41865e-09 Force max component initial, final = 0.462654 6.18233e-10 Final line search alpha, max atom move = 1 6.18233e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.233 | 12.233 | 12.233 | 0.0 | 77.38 Neigh | 2.141 | 2.141 | 2.141 | 0.0 | 13.54 Comm | 0.49824 | 0.49824 | 0.49824 | 0.0 | 3.15 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.022586 | 0.022586 | 0.022586 | 0.0 | 0.14 Other | | 0.9147 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 483 Dangerous builds = 435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304586 -185.03556 -185.03556 7.2735531 -46.230341 -6.6435552 74.694555 -185.03556 0 304600 -185.03634 -185.03634 -5.9705421 0.11619805 -8.6650574 -9.3627668 -185.03634 0 304700 -185.03643 -185.03643 1.8828375 3.4444143 2.9130314 -0.70893319 -185.03643 0 304800 -185.03645 -185.03645 1.133092 2.4996544 2.4963861 -1.5967644 -185.03645 0 304900 -185.03647 -185.03647 0.58199693 1.1928299 1.1598848 -0.60672383 -185.03647 0 305000 -185.03647 -185.03647 -0.23156882 0.0025092698 0.082637777 -0.77985352 -185.03647 0 305100 -185.03647 -185.03647 0.01040728 0.035319153 0.15552265 -0.15961996 -185.03647 0 305200 -185.03647 -185.03647 -0.069468675 -0.13627395 -0.044195506 -0.027936566 -185.03647 0 305300 -185.03647 -185.03647 -0.016462866 -0.01885689 -0.016181011 -0.014350699 -185.03647 0 305392 -185.03647 -185.03647 -3.393556e-06 -1.9455866e-05 3.0491731e-05 -2.1216533e-05 -185.03647 0 Loop time of 12.0812 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.035556846 -185.036467811 -185.036467811 Force two-norm initial, final = 0.373339 2.54459e-06 Force max component initial, final = 0.312053 5.21274e-07 Final line search alpha, max atom move = 1 5.21274e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2875 | 9.2875 | 9.2875 | 0.0 | 76.88 Neigh | 1.7334 | 1.7334 | 1.7334 | 0.0 | 14.35 Comm | 0.38614 | 0.38614 | 0.38614 | 0.0 | 3.20 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.01 Other | | 0.6722 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 402 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305392 -185.00294 -185.00294 7.7328469 -34.069908 0.6339863 56.634462 -185.00294 0 305400 -185.00332 -185.00332 9.611579 -9.0620649 2.8200025 35.076799 -185.00332 0 305500 -185.00345 -185.00345 -0.33115918 -0.68336836 0.10950752 -0.41961671 -185.00345 0 305600 -185.00345 -185.00345 -0.13779515 -0.056492988 -0.24438374 -0.11250871 -185.00345 0 305700 -185.00345 -185.00345 -0.015711375 0.056741916 -0.03523228 -0.068643761 -185.00345 0 305800 -185.00346 -185.00346 -0.0047964031 -0.025734007 0.023772183 -0.012427385 -185.00346 0 305900 -185.00346 -185.00346 -0.0007312163 -0.010273145 0.0058321223 0.0022473742 -185.00346 0 306000 -185.00346 -185.00346 0.00088797457 -0.022849313 0.011262084 0.014251153 -185.00346 0 306077 -185.00346 -185.00346 0.00048394704 0.0035196727 -0.0034811785 0.001413347 -185.00346 0 Loop time of 8.83996 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 = -185.002936012 -185.003455057 -185.003455057 Force two-norm initial, final = 0.280408 3.22964e-05 Force max component initial, final = 0.236635 1.47098e-05 Final line search alpha, max atom move = 1 1.47098e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7121 | 7.7121 | 7.7121 | 0.0 | 87.24 Neigh | 0.1465 | 0.1465 | 0.1465 | 0.0 | 1.66 Comm | 0.19332 | 0.19332 | 0.19332 | 0.0 | 2.19 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.02 Other | | 0.7863 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306077 -184.98124 -184.98124 7.7552036 -22.910209 -0.3922562 46.568076 -184.98124 0 306100 -184.98148 -184.98148 1.0034705 0.81116744 2.9897126 -0.79046854 -184.98148 0 306200 -184.98152 -184.98152 -0.004804245 -0.19207095 -0.18910871 0.36676692 -184.98152 0 306300 -184.98152 -184.98152 -0.13920248 -0.19279247 -0.074397394 -0.15041758 -184.98152 0 306400 -184.98152 -184.98152 -0.024224232 -0.0116123 0.01771335 -0.078773746 -184.98152 0 306500 -184.98152 -184.98152 -0.0058434963 -0.0091234054 -0.0036354966 -0.0047715868 -184.98152 0 306600 -184.98152 -184.98152 -0.0018831878 -0.0022222772 0.0016647998 -0.0050920861 -184.98152 0 306700 -184.98152 -184.98152 -0.0010781335 -0.00051279077 -0.0013977116 -0.0013238981 -184.98152 0 306800 -184.98152 -184.98152 -1.2429765e-07 -1.5573895e-07 -9.0173077e-08 -1.2698094e-07 -184.98152 0 306900 -184.98152 -184.98152 -3.4932421e-08 -1.3381901e-07 1.4690643e-08 1.4331107e-08 -184.98152 0 307000 -184.98152 -184.98152 -5.4518358e-10 8.0928469e-10 -1.7878339e-12 -2.4430476e-09 -184.98152 0 307034 -184.98152 -184.98152 5.8504329e-09 -5.6307252e-09 2.0503672e-08 2.6783523e-09 -184.98152 0 Loop time of 12.3715 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 = -184.98124176 -184.981522681 -184.981522681 Force two-norm initial, final = 0.219418 9.33577e-11 Force max component initial, final = 0.194593 8.56829e-11 Final line search alpha, max atom move = 1 8.56829e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.789 | 10.789 | 10.789 | 0.0 | 87.21 Neigh | 0.45861 | 0.45861 | 0.45861 | 0.0 | 3.71 Comm | 0.29476 | 0.29476 | 0.29476 | 0.0 | 2.38 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 0.02 Other | | 0.8264 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 86 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307034 -184.97081 -184.97081 5.7308553 -7.9138983 -0.06474904 25.171213 -184.97081 0 307100 -184.97089 -184.97089 -0.40889594 0.17309347 -0.089106807 -1.3106745 -184.97089 0 307200 -184.97089 -184.97089 -0.099135857 -0.042437873 -0.027740319 -0.22722938 -184.97089 0 307300 -184.97089 -184.97089 -0.13304933 -0.21784419 -0.25277563 0.071471846 -184.97089 0 307400 -184.97089 -184.97089 0.030215223 -0.042238051 -0.0099942324 0.14287795 -184.97089 0 307500 -184.9709 -184.9709 0.0005893722 -0.00041518462 0.0017985328 0.00038476845 -184.9709 0 307600 -184.9709 -184.9709 9.1968665e-05 0.00017073782 0.00017603194 -7.0863769e-05 -184.9709 0 307678 -184.9709 -184.9709 0.00063008262 0.00085429162 0.00011440697 0.00092154927 -184.9709 0 Loop time of 8.26119 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.970807776 -184.970895046 -184.970895046 Force two-norm initial, final = 0.111694 5.28252e-06 Force max component initial, final = 0.105192 3.85113e-06 Final line search alpha, max atom move = 1 3.85113e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1859 | 7.1859 | 7.1859 | 0.0 | 86.98 Neigh | 0.24594 | 0.24594 | 0.24594 | 0.0 | 2.98 Comm | 0.13764 | 0.13764 | 0.13764 | 0.0 | 1.67 Output | 0.020639 | 0.020639 | 0.020639 | 0.0 | 0.25 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.02 Other | | 0.6698 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 307678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307678 -184.97159 -184.97159 -0.2891975 -0.61644346 0.52805934 -0.77920838 -184.97159 0 307700 -184.9716 -184.9716 0.23970882 0.23551213 0.38260439 0.10100995 -184.9716 0 307800 -184.9716 -184.9716 0.096808708 0.26532617 0.13975449 -0.11465454 -184.9716 0 307900 -184.9716 -184.9716 -0.022152554 0.013021089 0.13637379 -0.21585254 -184.9716 0 308000 -184.9716 -184.9716 -0.043925804 -0.0057839811 -0.021922307 -0.10407112 -184.9716 0 308100 -184.9716 -184.9716 0.0088913467 0.023860416 0.0077384807 -0.0049248566 -184.9716 0 308200 -184.9716 -184.9716 -1.9309865e-05 7.8885992e-05 0.0017330615 -0.0018698771 -184.9716 0 308300 -184.9716 -184.9716 0.00079508174 0.00014664503 0.00070278322 0.001535817 -184.9716 0 308400 -184.9716 -184.9716 5.7221244e-07 4.2132254e-06 -3.3131654e-06 8.1657736e-07 -184.9716 0 308500 -184.9716 -184.9716 -1.7984899e-07 -1.1237854e-07 -3.8413999e-07 -4.3028446e-08 -184.9716 0 308600 -184.9716 -184.9716 -2.9456467e-08 9.9086635e-09 -9.2349579e-08 -5.9284858e-09 -184.9716 0 308700 -184.9716 -184.9716 -4.5781785e-08 -9.1329388e-08 -3.7551806e-08 -8.4641619e-09 -184.9716 0 308723 -184.9716 -184.9716 7.9799521e-08 2.1966624e-08 1.8575442e-07 3.1677519e-08 -184.9716 0 Loop time of 13.0448 on 1 procs for 1045 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.97159422 -184.971597803 -184.971597803 Force two-norm initial, final = 0.00613515 8.03745e-10 Force max component initial, final = 0.00325655 7.7632e-10 Final line search alpha, max atom move = 1 7.7632e-10 Iterations, force evaluations = 1045 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.845 | 11.845 | 11.845 | 0.0 | 90.80 Neigh | 0.0046241 | 0.0046241 | 0.0046241 | 0.0 | 0.04 Comm | 0.4157 | 0.4157 | 0.4157 | 0.0 | 3.19 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0021155 | 0.0021155 | 0.0021155 | 0.0 | 0.02 Other | | 0.7769 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308723 -184.9836 -184.9836 3.836613 17.697648 1.2066153 -7.3944245 -184.9836 0 308800 -184.98365 -184.98365 -1.0932142 -0.98887515 -1.5476247 -0.74314273 -184.98365 0 308900 -184.98365 -184.98365 0.087157872 0.11720329 0.040576035 0.10369429 -184.98365 0 309000 -184.98365 -184.98365 -0.17834537 -0.21680444 -0.17107628 -0.1471554 -184.98365 0 309100 -184.98365 -184.98365 -0.0042999055 0.12263898 0.0015533683 -0.13709206 -184.98365 0 309200 -184.98365 -184.98365 -0.056160072 -0.04334406 -0.1116694 -0.01346676 -184.98365 0 309285 -184.98365 -184.98365 -0.00061321787 -0.0012707857 -0.00068823067 0.00011936276 -184.98365 0 Loop time of 7.10689 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.983597949 -184.983649365 -184.983649365 Force two-norm initial, final = 0.0819888 9.00386e-06 Force max component initial, final = 0.0739637 5.31071e-06 Final line search alpha, max atom move = 1 5.31071e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4482 | 6.4482 | 6.4482 | 0.0 | 90.73 Neigh | 0.063504 | 0.063504 | 0.063504 | 0.0 | 0.89 Comm | 0.12719 | 0.12719 | 0.12719 | 0.0 | 1.79 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.30 Other | | 0.4462 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 309285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309285 -185.00681 -185.00681 -0.18473476 33.081683 10.264782 -43.90067 -185.00681 0 309300 -185.00703 -185.00703 7.7517518 15.642895 6.9349722 0.67738767 -185.00703 0 309400 -185.00708 -185.00708 0.87581609 0.59251483 1.0641468 0.9707866 -185.00708 0 309500 -185.00708 -185.00708 -0.090621702 -0.33961804 -0.65331855 0.72107149 -185.00708 0 309600 -185.00708 -185.00708 0.0061462927 0.048365926 0.013686595 -0.043613643 -185.00708 0 309700 -185.00708 -185.00708 7.6000768e-06 0.052109649 -0.027798576 -0.024288273 -185.00708 0 309800 -185.00708 -185.00708 -0.0081849068 -0.0071206129 -0.019102013 0.0016679051 -185.00708 0 309900 -185.00708 -185.00708 -0.032243895 -0.013752546 -0.030490336 -0.052488803 -185.00708 0 310000 -185.00708 -185.00708 -0.00019778637 0.00015120596 0.00092699755 -0.0016715626 -185.00708 0 310100 -185.00708 -185.00708 0.0024550161 0.0042432827 0.0049640914 -0.0018423258 -185.00708 0 310160 -185.00708 -185.00708 6.3779881e-05 -9.6401143e-08 -0.0008340809 0.0010255169 -185.00708 0 Loop time of 11.3566 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.006809407 -185.007081704 -185.007081704 Force two-norm initial, final = 0.235989 5.53942e-06 Force max component initial, final = 0.183478 4.28661e-06 Final line search alpha, max atom move = 1 4.28661e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.089 | 10.089 | 10.089 | 0.0 | 88.84 Neigh | 0.23257 | 0.23257 | 0.23257 | 0.0 | 2.05 Comm | 0.33971 | 0.33971 | 0.33971 | 0.0 | 2.99 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 0.02 Other | | 0.6932 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310160 -185.04079 -185.04079 -5.9834221 30.680256 3.1903111 -51.820834 -185.04079 0 310200 -185.04128 -185.04128 -1.1611116 6.3727648 -1.0805043 -8.7755953 -185.04128 0 310300 -185.04131 -185.04131 -0.67292089 -2.1151961 1.2782704 -1.1818369 -185.04131 0 310400 -185.04132 -185.04132 0.48254075 0.090275243 1.0079375 0.34940953 -185.04132 0 310500 -185.04133 -185.04133 0.11964694 0.11425455 0.087173888 0.1575124 -185.04133 0 310600 -185.04133 -185.04133 0.0017090613 -0.023910985 0.016886009 0.01215216 -185.04133 0 310700 -185.04133 -185.04133 -0.0084842651 -0.0063884652 0.0019733538 -0.021037684 -185.04133 0 310800 -185.04133 -185.04133 -0.00060481088 -0.0031176559 -0.0040219129 0.0053251362 -185.04133 0 310859 -185.04133 -185.04133 -0.00061676252 -0.0017050345 -0.0014854978 0.0013402447 -185.04133 0 Loop time of 9.94557 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.040792655 -185.0413278 -185.0413278 Force two-norm initial, final = 0.256675 1.68233e-05 Force max component initial, final = 0.21657 7.12385e-06 Final line search alpha, max atom move = 1 7.12385e-06 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0649 | 8.0649 | 8.0649 | 0.0 | 81.09 Neigh | 1.0046 | 1.0046 | 1.0046 | 0.0 | 10.10 Comm | 0.23906 | 0.23906 | 0.23906 | 0.0 | 2.40 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.01 Other | | 0.6352 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 236 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310859 -185.08443 -185.08443 -13.311542 35.641335 7.2668368 -82.842797 -185.08443 0 310900 -185.08531 -185.08531 5.3812842 13.826355 -1.7508352 4.0683325 -185.08531 0 311000 -185.08541 -185.08541 -3.756071 -5.1336914 -3.2060572 -2.9284645 -185.08541 0 311100 -185.08541 -185.08541 -0.011031929 -0.072199683 -0.00079831929 0.039902216 -185.08541 0 311200 -185.08541 -185.08541 -0.013905664 -0.0049114136 -0.035887012 -0.00091856616 -185.08541 0 311300 -185.08541 -185.08541 0.0076907792 0.005714906 0.0095474632 0.0078099685 -185.08541 0 311400 -185.08541 -185.08541 2.9026256e-06 1.7446629e-05 -3.6930651e-05 2.8191899e-05 -185.08541 0 311500 -185.08541 -185.08541 9.9436486e-08 7.2574507e-09 1.7304894e-07 1.1800306e-07 -185.08541 0 311600 -185.08541 -185.08541 1.754878e-10 -3.8877383e-10 4.5686298e-10 4.5837426e-10 -185.08541 0 311667 -185.08541 -185.08541 -2.595653e-10 -1.7188383e-10 -2.7648077e-10 -3.3033131e-10 -185.08541 0 Loop time of 10.7299 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.084426266 -185.08541304 -185.08541304 Force two-norm initial, final = 0.3831 2.61734e-12 Force max component initial, final = 0.346176 1.38054e-12 Final line search alpha, max atom move = 1 1.38054e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4134 | 9.4134 | 9.4134 | 0.0 | 87.73 Neigh | 0.5455 | 0.5455 | 0.5455 | 0.0 | 5.08 Comm | 0.18813 | 0.18813 | 0.18813 | 0.0 | 1.75 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.21 Other | | 0.5605 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 311667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311667 -185.13592 -185.13592 -21.697355 38.970745 2.3630655 -106.42587 -185.13592 0 311700 -185.13731 -185.13731 -14.658821 -19.744361 -14.179155 -10.052949 -185.13731 0 311800 -185.13748 -185.13748 -4.8836931 -2.4203515 -3.5365601 -8.6941677 -185.13748 0 311900 -185.13755 -185.13755 -3.8533738 -3.1445647 -2.1766736 -6.2388832 -185.13755 0 312000 -185.13757 -185.13757 -1.3372408 -0.82018805 -1.0552521 -2.1362822 -185.13757 0 312100 -185.13757 -185.13757 0.00211155 0.060885844 0.17094147 -0.22549266 -185.13757 0 312200 -185.13757 -185.13757 0.10162329 0.015182407 -0.10805764 0.39774509 -185.13757 0 312300 -185.13757 -185.13757 -0.14249014 -0.18265785 0.0044157238 -0.2492283 -185.13757 0 312400 -185.13757 -185.13757 0.031124873 0.069269755 0.11120483 -0.087099964 -185.13757 0 312500 -185.13757 -185.13757 0.034230225 -0.04921124 0.024511467 0.12739045 -185.13757 0 312600 -185.13757 -185.13757 -0.035258445 -0.078298956 -0.044501627 0.017025249 -185.13757 0 312700 -185.13757 -185.13757 -0.067512645 -0.048342764 -0.093602181 -0.06059299 -185.13757 0 312800 -185.13758 -185.13758 -0.27585351 -0.29400036 -0.3550928 -0.17846737 -185.13758 0 312900 -185.13758 -185.13758 -0.048169925 -0.030051931 -0.0053878773 -0.10906997 -185.13758 0 313000 -185.13758 -185.13758 -0.0075579206 -0.0091012088 -0.0033574226 -0.01021513 -185.13758 0 313100 -185.13758 -185.13758 -2.2753845e-06 -5.7853922e-06 4.0428622e-06 -5.0836235e-06 -185.13758 0 313103 -185.13758 -185.13758 3.7326891e-05 0.00031260031 6.3599457e-05 -0.00026421909 -185.13758 0 Loop time of 20.277 on 1 procs for 1436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.135919107 -185.13757515 -185.13757515 Force two-norm initial, final = 0.479637 1.96883e-06 Force max component initial, final = 0.444653 1.30546e-06 Final line search alpha, max atom move = 1 1.30546e-06 Iterations, force evaluations = 1436 2872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.309 | 16.309 | 16.309 | 0.0 | 80.43 Neigh | 2.2222 | 2.2222 | 2.2222 | 0.0 | 10.96 Comm | 0.5088 | 0.5088 | 0.5088 | 0.0 | 2.51 Output | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.00 Modify | 0.0029545 | 0.0029545 | 0.0029545 | 0.0 | 0.01 Other | | 1.234 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 477 Dangerous builds = 380 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313103 -185.19511 -185.19511 -15.980839 50.817038 9.1030625 -107.86262 -185.19511 0 313200 -185.1969 -185.1969 -1.4391405 -2.3703858 -1.1457608 -0.80127502 -185.1969 0 313300 -185.19698 -185.19698 -1.1981622 -2.0732976 -2.7984779 1.277289 -185.19698 0 313400 -185.19698 -185.19698 0.047310628 0.11676569 0.011935738 0.013230457 -185.19698 0 313500 -185.19698 -185.19698 -0.29786082 -0.21115106 -0.55511656 -0.12731482 -185.19698 0 313600 -185.19698 -185.19698 0.001614473 0.0021221113 0.00092464257 0.0017966652 -185.19698 0 313700 -185.19698 -185.19698 0.00039609912 0.00022394119 0.0015769654 -0.00061260923 -185.19698 0 313800 -185.19698 -185.19698 -3.417466e-05 -3.5648869e-05 -3.3834107e-05 -3.3041003e-05 -185.19698 0 313809 -185.19698 -185.19698 -2.3420334e-09 -6.1873713e-09 7.5728143e-09 -8.4115431e-09 -185.19698 0 Loop time of 9.6001 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.195107998 -185.196980832 -185.196980832 Force two-norm initial, final = 0.506335 1.31152e-08 Force max component initial, final = 0.450526 2.82277e-09 Final line search alpha, max atom move = 0.5 1.41139e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9131 | 7.9131 | 7.9131 | 0.0 | 82.43 Neigh | 0.78719 | 0.78719 | 0.78719 | 0.0 | 8.20 Comm | 0.22578 | 0.22578 | 0.22578 | 0.0 | 2.35 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.01 Other | | 0.6724 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 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 : 313809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313809 -185.25956 -185.25956 -25.808793 40.843598 4.1531429 -122.42312 -185.25956 0 313900 -185.26176 -185.26176 6.0186713 6.907968 -1.4073267 12.555373 -185.26176 0 314000 -185.26181 -185.26181 4.3757686 2.6824533 3.0854769 7.3593755 -185.26181 0 314100 -185.26187 -185.26187 -0.63800957 2.3349271 0.37600426 -4.62496 -185.26187 0 314200 -185.26188 -185.26188 -0.31812234 -1.8859023 1.0656838 -0.13414856 -185.26188 0 314300 -185.26188 -185.26188 0.11683434 0.002750322 0.23484287 0.11290981 -185.26188 0 314400 -185.26188 -185.26188 -0.17050289 0.026191579 -0.36168037 -0.17601986 -185.26188 0 314500 -185.26188 -185.26188 0.031330838 -0.11049318 0.1685114 0.035974288 -185.26188 0 314600 -185.26188 -185.26188 -0.0026900305 0.014819916 -0.012671073 -0.010218935 -185.26188 0 314700 -185.26188 -185.26188 -0.0001681886 -0.0012517879 0.0015175784 -0.0007703563 -185.26188 0 314749 -185.26188 -185.26188 0.0002969181 0.0023651992 0.0045106162 -0.0059850611 -185.26188 0 Loop time of 13.8208 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.259561723 -185.261883834 -185.261883834 Force two-norm initial, final = 0.54681 3.36576e-05 Force max component initial, final = 0.511211 2.49967e-05 Final line search alpha, max atom move = 1 2.49967e-05 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.804 | 10.804 | 10.804 | 0.0 | 78.17 Neigh | 1.736 | 1.736 | 1.736 | 0.0 | 12.56 Comm | 0.42764 | 0.42764 | 0.42764 | 0.0 | 3.09 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.15 Modify | 0.038709 | 0.038709 | 0.038709 | 0.0 | 0.28 Other | | 0.7942 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 422 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314749 -185.32683 -185.32683 -24.467079 40.087761 6.9533985 -120.4424 -185.32683 0 314800 -185.32904 -185.32904 2.7110653 8.9005633 -6.9146448 6.1472773 -185.32904 0 314900 -185.32915 -185.32915 2.964874 5.5348811 2.9874012 0.37233979 -185.32915 0 315000 -185.32916 -185.32916 -0.034669378 -0.13699815 -0.10820419 0.14119421 -185.32916 0 315100 -185.32916 -185.32916 -0.031982241 -0.037320715 -0.024957992 -0.033668016 -185.32916 0 315200 -185.32916 -185.32916 -0.12608426 -0.17750497 -0.19175266 -0.0089951403 -185.32916 0 315300 -185.32916 -185.32916 -0.0020563601 -0.019884345 0.036945902 -0.023230638 -185.32916 0 315400 -185.32916 -185.32916 -0.0077479247 0.0049076037 -0.022172033 -0.0059793447 -185.32916 0 315500 -185.32916 -185.32916 0.0011071671 0.0016819882 -0.0013950549 0.0030345681 -185.32916 0 315600 -185.32916 -185.32916 -3.7922238e-07 2.5105963e-07 1.6998075e-08 -1.4057249e-06 -185.32916 0 315619 -185.32916 -185.32916 3.0970157e-05 3.8857878e-06 5.850441e-05 3.0520273e-05 -185.32916 0 Loop time of 11.7088 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.326830288 -185.329160364 -185.329160364 Force two-norm initial, final = 0.538906 2.76546e-07 Force max component initial, final = 0.502778 2.44175e-07 Final line search alpha, max atom move = 1 2.44175e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6209 | 9.6209 | 9.6209 | 0.0 | 82.17 Neigh | 0.89425 | 0.89425 | 0.89425 | 0.0 | 7.64 Comm | 0.29228 | 0.29228 | 0.29228 | 0.0 | 2.50 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0017385 | 0.0017385 | 0.0017385 | 0.0 | 0.01 Other | | 0.8993 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22445 ave 22445 max 22445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22445 Ave neighs/atom = 193.491 Neighbor list builds = 178 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315619 -185.39283 -185.39283 -29.917331 35.814085 5.4775156 -131.0436 -185.39283 0 315700 -185.39527 -185.39527 -2.3989874 -4.1135086 -0.68323216 -2.4002216 -185.39527 0 315800 -185.39536 -185.39536 -0.64984824 -0.7329348 -0.83413575 -0.38247418 -185.39536 0 315900 -185.39537 -185.39537 -0.006339988 -0.075949521 -0.075901134 0.13283069 -185.39537 0 316000 -185.39537 -185.39537 -0.10729555 -0.10836731 -0.13360498 -0.079914377 -185.39537 0 316100 -185.39537 -185.39537 -0.0061071555 -0.010147459 0.0081013389 -0.016275347 -185.39537 0 316150 -185.39537 -185.39537 0.00084899714 -0.0071745267 0.00078675078 0.0089347674 -185.39537 0 Loop time of 7.72948 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.392831448 -185.395369682 -185.395369682 Force two-norm initial, final = 0.574971 4.98097e-05 Force max component initial, final = 0.546884 3.72945e-05 Final line search alpha, max atom move = 1 3.72945e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2045 | 6.2045 | 6.2045 | 0.0 | 80.27 Neigh | 0.86779 | 0.86779 | 0.86779 | 0.0 | 11.23 Comm | 0.19326 | 0.19326 | 0.19326 | 0.0 | 2.50 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.01 Other | | 0.4627 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 228 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 : 316150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316150 -185.45445 -185.45445 -20.024076 30.808515 15.694212 -106.57496 -185.45445 0 316200 -185.45621 -185.45621 2.8335221 7.1524906 -2.3849795 3.7330553 -185.45621 0 316300 -185.45639 -185.45639 -3.3285906 -2.6171584 0.83969645 -8.2083099 -185.45639 0 316400 -185.45643 -185.45643 0.63500152 0.60029362 1.066672 0.23803898 -185.45643 0 316500 -185.45643 -185.45643 -0.37486149 -0.2898367 -0.33713318 -0.49761458 -185.45643 0 316600 -185.45643 -185.45643 0.018478438 0.028078869 0.022503236 0.0048532106 -185.45643 0 316700 -185.45643 -185.45643 0.023097075 0.03214616 0.051723575 -0.014578511 -185.45643 0 316800 -185.45643 -185.45643 0.0010201728 0.0012103167 0.00089785595 0.00095234568 -185.45643 0 316810 -185.45643 -185.45643 0.00085380964 -0.0017465462 0.0039334082 0.00037456692 -185.45643 0 Loop time of 9.52258 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 = -185.454446628 -185.456429853 -185.456429853 Force two-norm initial, final = 0.474995 1.80469e-05 Force max component initial, final = 0.444623 1.64064e-05 Final line search alpha, max atom move = 1 1.64064e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5901 | 7.5901 | 7.5901 | 0.0 | 79.71 Neigh | 0.93648 | 0.93648 | 0.93648 | 0.0 | 9.83 Comm | 0.29544 | 0.29544 | 0.29544 | 0.0 | 3.10 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.01 Other | | 0.6989 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 257 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316810 -185.50726 -185.50726 -17.151074 20.279137 18.753723 -90.486083 -185.50726 0 316900 -185.50855 -185.50855 3.6853603 4.9813322 7.6429045 -1.5681559 -185.50855 0 317000 -185.50863 -185.50863 2.9665121 4.3057934 3.7818293 0.81191373 -185.50863 0 317100 -185.50866 -185.50866 1.2925987 1.901837 1.6394679 0.33649128 -185.50866 0 317200 -185.50867 -185.50867 -0.092093817 0.0026204905 -0.089235006 -0.18966694 -185.50867 0 317300 -185.50867 -185.50867 -0.19247025 -0.32548336 -0.26860334 0.016675938 -185.50867 0 317400 -185.50867 -185.50867 -0.025810036 -0.029212828 -0.036444441 -0.011772839 -185.50867 0 317500 -185.50867 -185.50867 -0.016718366 -0.034743663 -0.03154345 0.016132015 -185.50867 0 317600 -185.50867 -185.50867 -0.0020821319 -0.010392704 -0.022533141 0.02667945 -185.50867 0 317700 -185.50867 -185.50867 -2.5687623e-06 -6.6016872e-05 2.6243873e-05 3.2066712e-05 -185.50867 0 317800 -185.50867 -185.50867 2.7547635e-07 -4.6964262e-06 -1.3954883e-06 6.9183436e-06 -185.50867 0 317900 -185.50867 -185.50867 8.9126739e-06 1.3881774e-05 1.1884991e-05 9.7125678e-07 -185.50867 0 318000 -185.50867 -185.50867 1.2668369e-06 4.2348403e-06 -9.1565346e-07 4.8132398e-07 -185.50867 0 318100 -185.50867 -185.50867 6.8458552e-07 2.820367e-07 -1.142378e-06 2.9140979e-06 -185.50867 0 318200 -185.50867 -185.50867 4.7428706e-08 -2.5047911e-07 2.325764e-07 1.6018882e-07 -185.50867 0 318234 -185.50867 -185.50867 -1.630492e-06 -2.0573891e-06 -2.1049995e-06 -7.2908726e-07 -185.50867 0 Loop time of 20.6852 on 1 procs for 1424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.507260768 -185.508671942 -185.508671942 Force two-norm initial, final = 0.401159 1.2655e-08 Force max component initial, final = 0.377414 8.77799e-09 Final line search alpha, max atom move = 1 8.77799e-09 Iterations, force evaluations = 1424 2847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.357 | 16.357 | 16.357 | 0.0 | 79.07 Neigh | 2.689 | 2.689 | 2.689 | 0.0 | 13.00 Comm | 0.60676 | 0.60676 | 0.60676 | 0.0 | 2.93 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.0029583 | 0.0029583 | 0.0029583 | 0.0 | 0.01 Other | | 1.029 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 608 Dangerous builds = 560 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318234 -185.548 -185.548 -15.341229 2.2465357 21.270853 -69.541077 -185.548 0 318300 -185.5488 -185.5488 -0.79534779 -1.881531 -2.6037622 2.0992498 -185.5488 0 318400 -185.54884 -185.54884 0.17520649 0.19882167 0.34616874 -0.01937093 -185.54884 0 318500 -185.54885 -185.54885 -0.28264325 -0.48529475 0.13774037 -0.50037536 -185.54885 0 318600 -185.54885 -185.54885 -0.03501476 0.010067424 -0.064240931 -0.050870774 -185.54885 0 318700 -185.54885 -185.54885 -0.0072537754 -0.013096251 -0.0011736872 -0.0074913875 -185.54885 0 318800 -185.54885 -185.54885 -0.00052053091 -0.00050531848 -0.0007229464 -0.00033332784 -185.54885 0 318900 -185.54885 -185.54885 -8.6650881e-06 1.5774947e-05 -3.3055831e-06 -3.8464628e-05 -185.54885 0 318910 -185.54885 -185.54885 -8.1023491e-05 1.6621894e-05 -0.00018056423 -7.9128135e-05 -185.54885 0 Loop time of 9.33747 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 = -185.548004511 -185.548848535 -185.548848535 Force two-norm initial, final = 0.308496 1.11546e-06 Force max component initial, final = 0.290006 7.52825e-07 Final line search alpha, max atom move = 1 7.52825e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8667 | 7.8667 | 7.8667 | 0.0 | 84.25 Neigh | 0.75097 | 0.75097 | 0.75097 | 0.0 | 8.04 Comm | 0.24679 | 0.24679 | 0.24679 | 0.0 | 2.64 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.02 Other | | 0.4713 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 192 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 : 318910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318910 -185.57453 -185.57453 -6.8737259 -12.35436 35.036806 -43.303624 -185.57453 0 319000 -185.57487 -185.57487 -0.38687545 0.014710202 -0.53843996 -0.63689658 -185.57487 0 319100 -185.57488 -185.57488 -0.0023276059 -0.13424313 0.14838042 -0.021120108 -185.57488 0 319200 -185.57488 -185.57488 0.09636814 0.17429574 0.024136998 0.09067168 -185.57488 0 319300 -185.57488 -185.57488 -0.013291349 -0.13711808 0.042314574 0.054929461 -185.57488 0 319400 -185.57488 -185.57488 -0.00011793004 0.0022695075 -0.0015886843 -0.0010346132 -185.57488 0 319422 -185.57488 -185.57488 -2.6789586e-05 -0.00015217148 -0.00066716689 0.00073896961 -185.57488 0 Loop time of 6.77719 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.574529913 -185.574878722 -185.574878722 Force two-norm initial, final = 0.240479 4.20938e-06 Force max component initial, final = 0.180563 3.08166e-06 Final line search alpha, max atom move = 1 3.08166e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8782 | 5.8782 | 5.8782 | 0.0 | 86.73 Neigh | 0.27698 | 0.27698 | 0.27698 | 0.0 | 4.09 Comm | 0.12489 | 0.12489 | 0.12489 | 0.0 | 1.84 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.02 Other | | 0.4959 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 76 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 : 319422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319422 -185.58519 -185.58519 -3.7611785 -26.775271 32.380342 -16.888607 -185.58519 0 319500 -185.58527 -185.58527 -0.092533142 0.0012680809 0.05596324 -0.33483075 -185.58527 0 319600 -185.58527 -185.58527 0.033463103 0.24901446 -0.10563104 -0.042994117 -185.58527 0 319700 -185.58527 -185.58527 -0.019076795 -0.0058522063 -0.027700812 -0.023677365 -185.58527 0 319800 -185.58527 -185.58527 0.00051041061 2.582274e-05 0.0010488958 0.00045651333 -185.58527 0 319900 -185.58527 -185.58527 1.34632e-05 -5.8483567e-05 8.209438e-05 1.6778787e-05 -185.58527 0 320000 -185.58527 -185.58527 -2.3425443e-05 -3.0776872e-05 -1.7945137e-05 -2.155432e-05 -185.58527 0 320100 -185.58527 -185.58527 4.0510715e-07 2.5558604e-06 -9.0136167e-07 -4.3917727e-07 -185.58527 0 320158 -185.58527 -185.58527 -3.2687287e-09 -6.1404116e-09 -1.430122e-08 1.0635446e-08 -185.58527 0 Loop time of 9.27923 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.585187157 -185.585267682 -185.585267682 Force two-norm initial, final = 0.189373 1.11342e-09 Force max component initial, final = 0.135008 2.76841e-10 Final line search alpha, max atom move = 0.5 1.38421e-10 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4005 | 8.4005 | 8.4005 | 0.0 | 90.53 Neigh | 0.072221 | 0.072221 | 0.072221 | 0.0 | 0.78 Comm | 0.27129 | 0.27129 | 0.27129 | 0.0 | 2.92 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.02 Other | | 0.5335 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320158 -185.58054 -185.58054 1.3531782 -39.953946 35.301695 8.7117857 -185.58054 0 320200 -185.5806 -185.5806 -0.26179424 -0.9875997 -0.66635286 0.86856985 -185.5806 0 320300 -185.5806 -185.5806 0.18555955 0.14681598 0.12862151 0.28124117 -185.5806 0 320400 -185.5806 -185.5806 -0.080913717 -0.16114891 -0.047796662 -0.033795576 -185.5806 0 320500 -185.5806 -185.5806 0.01289061 -0.0011919628 0.047932384 -0.0080685922 -185.5806 0 320600 -185.5806 -185.5806 0.0090825368 0.0034785914 -0.0083032458 0.032072265 -185.5806 0 320700 -185.5806 -185.5806 4.1155938e-05 2.1710786e-05 -3.4582208e-05 0.00013633923 -185.5806 0 320789 -185.5806 -185.5806 -0.00026686275 -0.0002657598 -0.00014957023 -0.00038525822 -185.5806 0 Loop time of 7.9826 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.580541424 -185.580602457 -185.580602457 Force two-norm initial, final = 0.225427 2.04966e-06 Force max component initial, final = 0.16658 1.60622e-06 Final line search alpha, max atom move = 1 1.60622e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2248 | 7.2248 | 7.2248 | 0.0 | 90.51 Neigh | 0.050166 | 0.050166 | 0.050166 | 0.0 | 0.63 Comm | 0.17197 | 0.17197 | 0.17197 | 0.0 | 2.15 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.02 Other | | 0.5341 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 320789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320789 -185.56328 -185.56328 1.5449563 -58.128448 36.630858 26.132459 -185.56328 0 320800 -185.56344 -185.56344 -6.970034 -5.1612141 -13.000067 -2.748821 -185.56344 0 320900 -185.56348 -185.56348 -0.4668978 -0.076726599 -0.4819349 -0.84203191 -185.56348 0 321000 -185.56349 -185.56349 -0.072194363 -0.11235598 -0.2109967 0.10676959 -185.56349 0 321100 -185.56349 -185.56349 0.14836282 -0.028591808 0.096436155 0.37724413 -185.56349 0 321200 -185.56349 -185.56349 -0.00016860229 0.0023262797 -0.00093962971 -0.0018924568 -185.56349 0 321300 -185.56349 -185.56349 0.00030773164 0.00040374706 0.00018656421 0.00033288367 -185.56349 0 321400 -185.56349 -185.56349 7.4960953e-06 3.4884858e-05 -1.742406e-05 5.0274876e-06 -185.56349 0 321500 -185.56349 -185.56349 6.9376691e-10 1.0363211e-09 -6.4866339e-09 7.5316135e-09 -185.56349 0 321507 -185.56349 -185.56349 -1.8205824e-09 3.3868603e-09 -3.5321766e-09 -5.3164308e-09 -185.56349 0 Loop time of 9.26851 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.563283948 -185.563486526 -185.563486526 Force two-norm initial, final = 0.307447 4.7902e-11 Force max component initial, final = 0.242358 2.21639e-11 Final line search alpha, max atom move = 1 2.21639e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9201 | 7.9201 | 7.9201 | 0.0 | 85.45 Neigh | 0.36001 | 0.36001 | 0.36001 | 0.0 | 3.88 Comm | 0.29307 | 0.29307 | 0.29307 | 0.0 | 3.16 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021911 | 0.021911 | 0.021911 | 0.0 | 0.24 Other | | 0.6732 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321507 -185.53677 -185.53677 9.1529491 -0.97467592 -17.078846 45.512369 -185.53677 0 321600 -185.53711 -185.53711 0.0057364413 1.4813394 1.0511463 -2.5152763 -185.53711 0 321700 -185.53712 -185.53712 -0.27877206 -0.25586269 -0.27249488 -0.30795859 -185.53712 0 321800 -185.53713 -185.53713 0.036148698 -0.01134386 -0.011197429 0.13098738 -185.53713 0 321900 -185.53713 -185.53713 -0.0057811259 0.23105358 -0.21328758 -0.035109385 -185.53713 0 322000 -185.53713 -185.53713 -0.0078255838 -0.0015628022 -0.002629043 -0.019284906 -185.53713 0 322100 -185.53713 -185.53713 -0.025058429 -0.013969457 -0.046721643 -0.014484187 -185.53713 0 322200 -185.53713 -185.53713 -0.00097751478 -0.0016798151 -0.0016900192 0.00043728993 -185.53713 0 322300 -185.53713 -185.53713 -0.00010796869 0.0030296951 -0.0043880311 0.00103443 -185.53713 0 322400 -185.53713 -185.53713 -5.6949257e-05 -0.00013499972 -3.5628168e-05 -2.198818e-07 -185.53713 0 322500 -185.53713 -185.53713 -5.4348131e-08 3.9509275e-07 -4.4699626e-07 -1.1114088e-07 -185.53713 0 322522 -185.53713 -185.53713 -7.4055404e-08 -4.410921e-07 2.2560383e-07 -6.6779428e-09 -185.53713 0 Loop time of 13.3078 on 1 procs for 1015 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.536772443 -185.53712572 -185.53712572 Force two-norm initial, final = 0.206016 2.15442e-09 Force max component initial, final = 0.18976 1.83925e-09 Final line search alpha, max atom move = 1 1.83925e-09 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.498 | 11.498 | 11.498 | 0.0 | 86.40 Neigh | 0.48767 | 0.48767 | 0.48767 | 0.0 | 3.66 Comm | 0.37331 | 0.37331 | 0.37331 | 0.0 | 2.81 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.022488 | 0.022488 | 0.022488 | 0.0 | 0.17 Other | | 0.9262 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322522 -185.50611 -185.50611 6.1569455 -63.442538 31.689677 50.223697 -185.50611 0 322600 -185.50661 -185.50661 2.1755004 2.9305521 1.2793854 2.3165637 -185.50661 0 322700 -185.50663 -185.50663 -0.022250239 -0.0018677644 0.021971286 -0.086854237 -185.50663 0 322800 -185.50663 -185.50663 0.050411734 0.0037090112 0.057364904 0.090161288 -185.50663 0 322900 -185.50663 -185.50663 0.024921294 -0.028923793 0.28323803 -0.17955036 -185.50663 0 323000 -185.50663 -185.50663 0.0013702271 0.00096182161 0.0013933842 0.0017554755 -185.50663 0 323100 -185.50663 -185.50663 1.0337647e-05 -0.00012309204 7.7144215e-05 7.6960763e-05 -185.50663 0 323200 -185.50663 -185.50663 6.7151989e-07 -4.1495609e-06 9.3299806e-07 5.2311225e-06 -185.50663 0 323206 -185.50663 -185.50663 1.6847855e-06 3.4902734e-06 1.4425718e-06 1.2151146e-07 -185.50663 0 Loop time of 8.99172 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 = -185.506105216 -185.506631731 -185.506631731 Force two-norm initial, final = 0.364956 1.72135e-08 Force max component initial, final = 0.26454 1.45599e-08 Final line search alpha, max atom move = 1 1.45599e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5996 | 7.5996 | 7.5996 | 0.0 | 84.52 Neigh | 0.39329 | 0.39329 | 0.39329 | 0.0 | 4.37 Comm | 0.25642 | 0.25642 | 0.25642 | 0.0 | 2.85 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.02 Other | | 0.7408 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323206 -185.47105 -185.47105 11.869958 -57.035983 30.166549 62.479309 -185.47105 0 323300 -185.47172 -185.47172 1.9135712 5.7140587 3.6458192 -3.6191642 -185.47172 0 323400 -185.47174 -185.47174 -0.44705459 -0.16762553 -0.71658124 -0.45695702 -185.47174 0 323500 -185.47174 -185.47174 0.0077576104 0.01302049 -0.017653491 0.027905832 -185.47174 0 323600 -185.47174 -185.47174 -0.009257569 -0.037782662 0.037373043 -0.027363088 -185.47174 0 323700 -185.47174 -185.47174 -0.0086184898 -0.033230691 -0.00022691501 0.0076021369 -185.47174 0 323800 -185.47174 -185.47174 -0.00035799387 -0.0028358853 -0.0029099342 0.0046718379 -185.47174 0 323900 -185.47174 -185.47174 -0.00089212982 0.0075758904 0.0028171015 -0.013069381 -185.47174 0 324000 -185.47174 -185.47174 0.0011452167 0.00055359527 -2.6877053e-05 0.0029089318 -185.47174 0 324100 -185.47174 -185.47174 -0.00013943944 -0.00041034194 -0.00074447165 0.00073649528 -185.47174 0 324200 -185.47174 -185.47174 -0.00052637174 -0.00063003673 -0.00074784761 -0.0002012309 -185.47174 0 324300 -185.47174 -185.47174 2.2765749e-05 2.8179919e-06 5.4663382e-05 1.0815874e-05 -185.47174 0 324400 -185.47174 -185.47174 -4.3581477e-06 -8.5866691e-06 -5.6231061e-06 1.135332e-06 -185.47174 0 324500 -185.47174 -185.47174 1.640588e-06 8.636159e-06 -4.1048937e-06 3.9049866e-07 -185.47174 0 324525 -185.47174 -185.47174 -9.5894712e-07 6.9649196e-06 -1.0745469e-05 9.0370789e-07 -185.47174 0 Loop time of 17.064 on 1 procs for 1319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.471045553 -185.47173853 -185.47173853 Force two-norm initial, final = 0.377915 5.70724e-08 Force max component initial, final = 0.260538 4.48045e-08 Final line search alpha, max atom move = 1 4.48045e-08 Iterations, force evaluations = 1319 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.191 | 15.191 | 15.191 | 0.0 | 89.02 Neigh | 0.316 | 0.316 | 0.316 | 0.0 | 1.85 Comm | 0.40904 | 0.40904 | 0.40904 | 0.0 | 2.40 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.00 Modify | 0.0027089 | 0.0027089 | 0.0027089 | 0.0 | 0.02 Other | | 1.145 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 110 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 : 324525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324525 -185.43492 -185.43492 12.553761 -54.129071 27.312652 64.477701 -185.43492 0 324600 -185.43559 -185.43559 1.7997958 1.6577098 -1.2180558 4.9597335 -185.43559 0 324700 -185.43562 -185.43562 0.12715321 0.24496942 0.23449013 -0.097999914 -185.43562 0 324800 -185.43563 -185.43563 0.46511212 0.65354182 0.58363824 0.1581563 -185.43563 0 324900 -185.43563 -185.43563 0.29324041 -0.05502212 0.065554286 0.86918906 -185.43563 0 325000 -185.43563 -185.43563 -0.25001925 -0.25789918 -0.23708204 -0.25507653 -185.43563 0 325100 -185.43563 -185.43563 0.0063072575 0.022545445 0.042244361 -0.045868034 -185.43563 0 325136 -185.43563 -185.43563 -0.0013202346 -0.00056754955 -0.004432297 0.0010391428 -185.43563 0 Loop time of 8.99129 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.434921327 -185.435629019 -185.435629019 Force two-norm initial, final = 0.372682 3.08901e-05 Force max component initial, final = 0.268901 1.84836e-05 Final line search alpha, max atom move = 1 1.84836e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9389 | 6.9389 | 6.9389 | 0.0 | 77.17 Neigh | 1.2377 | 1.2377 | 1.2377 | 0.0 | 13.77 Comm | 0.20795 | 0.20795 | 0.20795 | 0.0 | 2.31 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.24 Other | | 0.585 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 270 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325136 -185.401 -185.401 16.081148 -39.045459 25.427553 61.86135 -185.401 0 325200 -185.40157 -185.40157 -2.8943261 -4.1721758 3.0553723 -7.5661747 -185.40157 0 325300 -185.40161 -185.40161 1.3261035 0.73397458 0.62895945 2.6153765 -185.40161 0 325400 -185.40162 -185.40162 1.5898536 0.68974904 1.2141373 2.8656744 -185.40162 0 325500 -185.40162 -185.40162 -0.23073952 -0.23290779 -0.30660798 -0.1527028 -185.40162 0 325600 -185.40162 -185.40162 0.054214004 0.041808967 0.049549722 0.071283324 -185.40162 0 325700 -185.40162 -185.40162 0.031596029 0.0050861939 0.0042563934 0.085445501 -185.40162 0 325800 -185.40162 -185.40162 -0.0083422888 -0.0050162895 -0.0048174688 -0.015193108 -185.40162 0 325900 -185.40162 -185.40162 0.00066862815 0.00065832229 0.00064079717 0.00070676498 -185.40162 0 326000 -185.40162 -185.40162 9.5279046e-06 -0.00011977928 6.4890852e-05 8.3472138e-05 -185.40162 0 326100 -185.40162 -185.40162 3.1089216e-08 1.8785038e-08 3.1887416e-07 -2.4439155e-07 -185.40162 0 326114 -185.40162 -185.40162 -8.9016928e-10 -2.3322989e-08 2.6979597e-08 -6.3271161e-09 -185.40162 0 Loop time of 14.0588 on 1 procs for 978 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.401004127 -185.40162482 -185.40162482 Force two-norm initial, final = 0.326687 1.86749e-10 Force max component initial, final = 0.258019 1.12531e-10 Final line search alpha, max atom move = 1 1.12531e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.01 | 11.01 | 11.01 | 0.0 | 78.31 Neigh | 1.6951 | 1.6951 | 1.6951 | 0.0 | 12.06 Comm | 0.45795 | 0.45795 | 0.45795 | 0.0 | 3.26 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.01838 | 0.01838 | 0.01838 | 0.0 | 0.13 Other | | 0.8769 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 363 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326114 -185.37261 -185.37261 8.0299335 -45.260489 18.155523 51.194767 -185.37261 0 326200 -185.37305 -185.37305 2.7562603 3.5786038 3.1460314 1.5441457 -185.37305 0 326300 -185.37306 -185.37306 1.3724244 1.7741986 1.8794882 0.46358633 -185.37306 0 326400 -185.37307 -185.37307 0.1883475 0.57107969 0.36906964 -0.37510683 -185.37307 0 326500 -185.37307 -185.37307 -0.021722245 0.074502477 -0.2491858 0.10951659 -185.37307 0 326600 -185.37307 -185.37307 0.064848116 0.17575406 0.045154426 -0.026364136 -185.37307 0 326700 -185.37307 -185.37307 -0.027660339 0.001513049 -0.037848325 -0.046645741 -185.37307 0 326800 -185.37307 -185.37307 -0.0069700181 -0.0059085203 -0.014360792 -0.00064074236 -185.37307 0 326900 -185.37307 -185.37307 0.0022787831 0.0020289761 -0.0018230935 0.0066304666 -185.37307 0 326953 -185.37307 -185.37307 -0.00015270498 -0.00031735683 -9.3228527e-06 -0.00013143527 -185.37307 0 Loop time of 11.952 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.372610332 -185.373067929 -185.373067929 Force two-norm initial, final = 0.297665 1.47273e-06 Force max component initial, final = 0.213561 1.32432e-06 Final line search alpha, max atom move = 1 1.32432e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5682 | 9.5682 | 9.5682 | 0.0 | 80.06 Neigh | 1.2913 | 1.2913 | 1.2913 | 0.0 | 10.80 Comm | 0.30749 | 0.30749 | 0.30749 | 0.0 | 2.57 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.01 Other | | 0.783 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 284 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326953 -185.35191 -185.35191 5.1702346 -35.582019 12.693816 38.398907 -185.35191 0 327000 -185.35214 -185.35214 -0.22927036 -0.89662168 0.45087978 -0.24206919 -185.35214 0 327100 -185.35215 -185.35215 1.1077106 0.12214358 1.2551705 1.9458178 -185.35215 0 327200 -185.35216 -185.35216 0.54772011 0.70060069 0.68842991 0.25412974 -185.35216 0 327300 -185.35216 -185.35216 0.0024726698 -0.18448315 -0.1277756 0.31967676 -185.35216 0 327400 -185.35216 -185.35216 0.069561851 -0.015424806 -0.021612429 0.24572279 -185.35216 0 327500 -185.35216 -185.35216 0.017563832 0.016225517 0.018872499 0.017593481 -185.35216 0 327600 -185.35216 -185.35216 -0.013947037 -0.020329192 -0.01950344 -0.0020084784 -185.35216 0 327700 -185.35216 -185.35216 -0.00078141182 -0.0072080618 -0.0084275052 0.013291332 -185.35216 0 327789 -185.35216 -185.35216 1.4267812e-05 -1.0813223e-05 4.0441001e-05 1.3175657e-05 -185.35216 0 Loop time of 10.8988 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.351908267 -185.352157576 -185.352157576 Force two-norm initial, final = 0.226727 1.89899e-07 Force max component initial, final = 0.160201 1.68723e-07 Final line search alpha, max atom move = 1 1.68723e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6281 | 9.6281 | 9.6281 | 0.0 | 88.34 Neigh | 0.10481 | 0.10481 | 0.10481 | 0.0 | 0.96 Comm | 0.34622 | 0.34622 | 0.34622 | 0.0 | 3.18 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.02 Other | | 0.8177 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 327789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327789 -185.33967 -185.33967 10.240221 -11.211122 13.140324 28.791462 -185.33967 0 327800 -185.33974 -185.33974 -4.3383677 -5.5122578 -12.581398 5.0785528 -185.33974 0 327900 -185.33979 -185.33979 0.033852487 0.02348612 0.15500252 -0.076931182 -185.33979 0 328000 -185.33979 -185.33979 -0.15869887 -0.15582989 -0.059951906 -0.26031483 -185.33979 0 328100 -185.33979 -185.33979 0.13306598 0.084889 0.12183171 0.19247722 -185.33979 0 328200 -185.33979 -185.33979 -0.0014919912 0.00087854595 -0.0029987502 -0.0023557693 -185.33979 0 328300 -185.33979 -185.33979 -1.544528e-05 0.00011790815 -8.0417367e-05 -8.3826619e-05 -185.33979 0 328400 -185.33979 -185.33979 -2.5356323e-07 1.1211175e-06 -7.0561417e-07 -1.1761931e-06 -185.33979 0 328500 -185.33979 -185.33979 8.7214786e-09 1.3408721e-08 -1.3604446e-08 2.6360161e-08 -185.33979 0 328597 -185.33979 -185.33979 4.5646692e-11 -1.9188841e-09 1.0381403e-09 1.0176839e-09 -185.33979 0 Loop time of 10.3487 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.339669836 -185.339788115 -185.339788115 Force two-norm initial, final = 0.141536 1.10114e-11 Force max component initial, final = 0.120129 8.00759e-12 Final line search alpha, max atom move = 1 8.00759e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0883 | 9.0883 | 9.0883 | 0.0 | 87.82 Neigh | 0.3691 | 0.3691 | 0.3691 | 0.0 | 3.57 Comm | 0.29305 | 0.29305 | 0.29305 | 0.0 | 2.83 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.022044 | 0.022044 | 0.022044 | 0.0 | 0.21 Other | | 0.5759 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 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 : 328597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328597 -185.33653 -185.33653 13.089955 8.9482376 3.6571837 26.664444 -185.33653 0 328600 -185.33654 -185.33654 1.2772269 1.2376998 1.1993884 1.3945925 -185.33654 0 328700 -185.33657 -185.33657 3.0948332 3.8903834 2.7363735 2.6577425 -185.33657 0 328800 -185.33658 -185.33658 -0.29880839 -0.49593601 -0.13445794 -0.26603121 -185.33658 0 328900 -185.33658 -185.33658 -0.060514176 0.099031844 -0.13809698 -0.14247739 -185.33658 0 329000 -185.33658 -185.33658 -0.010707611 -0.0052270579 -7.6339105e-05 -0.026819435 -185.33658 0 329063 -185.33658 -185.33658 0.0003242264 0.00012917593 0.00031481303 0.00052869025 -185.33658 0 Loop time of 6.24901 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.336529572 -185.336580547 -185.336580547 Force two-norm initial, final = 0.118729 2.92133e-06 Force max component initial, final = 0.111265 2.20615e-06 Final line search alpha, max atom move = 1 2.20615e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2686 | 5.2686 | 5.2686 | 0.0 | 84.31 Neigh | 0.53415 | 0.53415 | 0.53415 | 0.0 | 8.55 Comm | 0.10686 | 0.10686 | 0.10686 | 0.0 | 1.71 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.02 Other | | 0.3383 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 329063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329063 -185.34186 -185.34186 -1.8742086 -1.7635155 -5.0559267 1.1968163 -185.34186 0 329100 -185.34189 -185.34189 1.8487374 0.32195987 1.5442865 3.6799659 -185.34189 0 329200 -185.3419 -185.3419 1.0950789 1.5456217 1.3676357 0.37197925 -185.3419 0 329300 -185.3419 -185.3419 -0.095341319 0.25611264 0.15250236 -0.69463896 -185.3419 0 329400 -185.3419 -185.3419 0.049076878 -0.36638682 -0.23815148 0.75176893 -185.3419 0 329500 -185.3419 -185.3419 -0.053121183 0.42354655 0.2702058 -0.85311589 -185.3419 0 329600 -185.34191 -185.34191 -0.12272531 -0.39967753 -0.15412922 0.18563083 -185.34191 0 329700 -185.34191 -185.34191 -0.059480551 -0.082633066 -0.10628209 0.010473501 -185.34191 0 329800 -185.34191 -185.34191 -0.0089560336 0.0051132344 -0.030503821 -0.0014775147 -185.34191 0 329900 -185.34191 -185.34191 0.00070412695 0.0012989945 0.0026387855 -0.0018253991 -185.34191 0 330000 -185.34191 -185.34191 -0.00047500003 -0.0014178654 -0.00023054169 0.00022340703 -185.34191 0 330100 -185.34191 -185.34191 0.00018433643 0.0001849563 0.00013311896 0.00023493402 -185.34191 0 330200 -185.34191 -185.34191 -6.6765815e-07 -1.3668875e-06 -8.290345e-07 1.9294756e-07 -185.34191 0 330300 -185.34191 -185.34191 -2.2413024e-07 -1.3191734e-07 -2.1435504e-08 -5.1903788e-07 -185.34191 0 330373 -185.34191 -185.34191 3.5186419e-09 8.4772955e-09 4.2290699e-09 -2.1504396e-09 -185.34191 0 Loop time of 17.1268 on 1 procs for 1310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.341860751 -185.341905681 -185.341905681 Force two-norm initial, final = 0.0249555 4.16546e-11 Force max component initial, final = 0.0210996 3.53776e-11 Final line search alpha, max atom move = 1 3.53776e-11 Iterations, force evaluations = 1310 2619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.154 | 15.154 | 15.154 | 0.0 | 88.48 Neigh | 0.63963 | 0.63963 | 0.63963 | 0.0 | 3.73 Comm | 0.32079 | 0.32079 | 0.32079 | 0.0 | 1.87 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0026619 | 0.0026619 | 0.0026619 | 0.0 | 0.02 Other | | 1.009 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 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 : 330373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330373 -185.35614 -185.35614 -7.0695153 12.957665 -9.529807 -24.636404 -185.35614 0 330400 -185.35624 -185.35624 -0.63745297 -0.91113536 -0.19357024 -0.80765332 -185.35624 0 330500 -185.35625 -185.35625 -0.2509984 -0.2108366 -0.16484881 -0.37730979 -185.35625 0 330600 -185.35625 -185.35625 -0.19252388 -0.1603403 -0.18262444 -0.23460689 -185.35625 0 330700 -185.35625 -185.35625 0.22508765 0.26557076 0.24749917 0.16219304 -185.35625 0 330800 -185.35625 -185.35625 -2.14004e-05 -0.0033998185 -0.00053223976 0.003867857 -185.35625 0 330900 -185.35625 -185.35625 0.00029152866 0.0011960697 0.00035495965 -0.00067644336 -185.35625 0 331000 -185.35625 -185.35625 -4.4711029e-05 -0.00018911115 8.7067342e-07 5.4107392e-05 -185.35625 0 331060 -185.35625 -185.35625 -2.9838079e-07 -1.5289728e-06 -1.3895575e-06 2.023388e-06 -185.35625 0 Loop time of 8.78658 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.356143122 -185.35624806 -185.35624806 Force two-norm initial, final = 0.124434 2.49515e-08 Force max component initial, final = 0.102812 8.44412e-09 Final line search alpha, max atom move = 1 8.44412e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8222 | 7.8222 | 7.8222 | 0.0 | 89.02 Neigh | 0.15038 | 0.15038 | 0.15038 | 0.0 | 1.71 Comm | 0.21268 | 0.21268 | 0.21268 | 0.0 | 2.42 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.017829 | 0.017829 | 0.017829 | 0.0 | 0.20 Other | | 0.5832 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 331060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331060 -185.37838 -185.37838 -13.846963 26.168589 -16.195782 -51.513695 -185.37838 0 331100 -185.37869 -185.37869 3.0604613 0.82241527 5.0745094 3.2844593 -185.37869 0 331200 -185.37873 -185.37873 0.49293399 0.16001276 0.37868695 0.94010224 -185.37873 0 331300 -185.37874 -185.37874 0.18661848 0.57436802 0.0036136012 -0.018126189 -185.37874 0 331400 -185.37874 -185.37874 0.062635618 0.18290166 -0.043045998 0.048051196 -185.37874 0 331500 -185.37874 -185.37874 0.14345678 0.18521661 0.22401561 0.021138108 -185.37874 0 331600 -185.37874 -185.37874 -0.032818905 -0.020706017 -0.04616895 -0.031581749 -185.37874 0 331700 -185.37874 -185.37874 -0.019019535 -0.012055857 -0.020514939 -0.02448781 -185.37874 0 331800 -185.37874 -185.37874 0.0009027893 0.0024004656 0.00066790939 -0.00036000712 -185.37874 0 331900 -185.37874 -185.37874 -8.357111e-05 5.2783107e-05 -0.00020197731 -0.00010151912 -185.37874 0 332000 -185.37874 -185.37874 9.0541312e-06 -3.1794574e-05 4.8227416e-05 1.0729551e-05 -185.37874 0 332100 -185.37874 -185.37874 -9.4473237e-08 1.9412562e-06 -2.0158951e-06 -2.0878085e-07 -185.37874 0 332117 -185.37874 -185.37874 6.0841753e-10 6.997626e-09 -1.9691363e-08 1.451899e-08 -185.37874 0 Loop time of 13.9034 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.378376913 -185.378738748 -185.378738748 Force two-norm initial, final = 0.252512 6.5401e-10 Force max component initial, final = 0.214961 1.66082e-10 Final line search alpha, max atom move = 0.5 8.30412e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.089 | 12.089 | 12.089 | 0.0 | 86.95 Neigh | 0.48313 | 0.48313 | 0.48313 | 0.0 | 3.47 Comm | 0.3922 | 0.3922 | 0.3922 | 0.0 | 2.82 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0020664 | 0.0020664 | 0.0020664 | 0.0 | 0.01 Other | | 0.9362 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332117 -185.40755 -185.40755 -8.0153848 44.407651 -18.737185 -49.716621 -185.40755 0 332200 -185.40796 -185.40796 -2.0281109 -3.0863389 -2.7345057 -0.26348796 -185.40796 0 332300 -185.40799 -185.40799 -0.97720997 -1.9667824 -1.9856346 1.020787 -185.40799 0 332400 -185.408 -185.408 -0.69571359 -1.4500036 -1.2409464 0.60380919 -185.408 0 332500 -185.408 -185.408 -0.10184754 0.14495198 -0.0090604477 -0.44143414 -185.408 0 332600 -185.408 -185.408 0.033226141 0.15242208 0.1971453 -0.24988896 -185.408 0 332700 -185.408 -185.408 -0.0048265004 -0.053306712 -0.35605392 0.39488113 -185.408 0 332800 -185.408 -185.408 0.065944782 0.037552079 -0.021337291 0.18161956 -185.408 0 332900 -185.408 -185.408 -0.014298706 0.00064753102 -0.016570651 -0.026972998 -185.408 0 333000 -185.408 -185.408 0.0027606679 0.00049532977 0.0071222199 0.00066445415 -185.408 0 333100 -185.408 -185.408 -7.1007919e-05 0.00010777012 -0.00015402937 -0.0001667645 -185.408 0 333107 -185.408 -185.408 -0.00027698323 -0.00026982248 -0.00031260359 -0.0002485236 -185.408 0 Loop time of 14.4686 on 1 procs for 990 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 = -185.407547664 -185.408003882 -185.408003882 Force two-norm initial, final = 0.291627 2.14591e-06 Force max component initial, final = 0.207432 1.30433e-06 Final line search alpha, max atom move = 1 1.30433e-06 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.648 | 11.648 | 11.648 | 0.0 | 80.51 Neigh | 1.7488 | 1.7488 | 1.7488 | 0.0 | 12.09 Comm | 0.43987 | 0.43987 | 0.43987 | 0.0 | 3.04 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.022409 | 0.022409 | 0.022409 | 0.0 | 0.15 Other | | 0.6088 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 400 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333107 -185.44147 -185.44147 -15.681054 37.910409 -25.333404 -59.620168 -185.44147 0 333200 -185.44205 -185.44205 1.3478028 2.6250376 2.5568506 -1.1384797 -185.44205 0 333300 -185.44207 -185.44207 0.74396991 1.7089204 1.5761291 -1.0531397 -185.44207 0 333400 -185.44208 -185.44208 0.35675561 0.76044704 0.70853929 -0.39871952 -185.44208 0 333500 -185.44208 -185.44208 0.030208101 0.027529434 -0.065704469 0.12879934 -185.44208 0 333600 -185.44208 -185.44208 0.13982385 0.12866451 0.12120844 0.16959859 -185.44208 0 333700 -185.44208 -185.44208 -0.078061331 -0.027132363 0.038948521 -0.24600015 -185.44208 0 333800 -185.44208 -185.44208 0.004614562 -0.057119447 0.030950331 0.040012803 -185.44208 0 333900 -185.44208 -185.44208 0.00062578373 0.002177856 0.0014877891 -0.0017882939 -185.44208 0 334000 -185.44208 -185.44208 -0.00012875768 0.0030682546 -0.0008252247 -0.002629303 -185.44208 0 334100 -185.44208 -185.44208 -8.6159469e-05 -8.4485384e-05 -0.00013170405 -4.2288973e-05 -185.44208 0 334200 -185.44208 -185.44208 8.4361707e-07 -1.1350666e-07 1.840761e-06 8.0359688e-07 -185.44208 0 334300 -185.44208 -185.44208 2.3906156e-08 5.4849823e-08 5.921213e-08 -4.2343486e-08 -185.44208 0 334400 -185.44208 -185.44208 -1.1460195e-08 -8.1724764e-09 -2.0228406e-08 -5.9797012e-09 -185.44208 0 334405 -185.44208 -185.44208 -2.3931171e-10 -4.2754412e-09 -1.8295198e-09 5.3870259e-09 -185.44208 0 Loop time of 17.9364 on 1 procs for 1298 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.441470768 -185.442080013 -185.442080013 Force two-norm initial, final = 0.316692 3.30392e-11 Force max component initial, final = 0.248732 2.24761e-11 Final line search alpha, max atom move = 1 2.24761e-11 Iterations, force evaluations = 1298 2595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.734 | 14.734 | 14.734 | 0.0 | 82.15 Neigh | 1.5036 | 1.5036 | 1.5036 | 0.0 | 8.38 Comm | 0.67528 | 0.67528 | 0.67528 | 0.0 | 3.76 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.00 Modify | 0.0026112 | 0.0026112 | 0.0026112 | 0.0 | 0.01 Other | | 1.02 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 336 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334405 -185.47746 -185.47746 -6.0621798 56.32731 -26.648299 -47.86555 -185.47746 0 334500 -185.47805 -185.47805 0.53829059 -4.3216716 2.0922806 3.8442628 -185.47805 0 334600 -185.47805 -185.47805 -0.084169891 -0.21784851 -0.10993159 0.075270424 -185.47805 0 334700 -185.47805 -185.47805 -0.40705039 -0.75443457 0.057077362 -0.52379395 -185.47805 0 334800 -185.47805 -185.47805 -0.020473591 -0.0021516002 -0.036081832 -0.023187342 -185.47805 0 334900 -185.47805 -185.47805 -7.2702634e-05 -0.00026140538 0.00040592383 -0.00036262635 -185.47805 0 334990 -185.47805 -185.47805 -7.8595698e-08 -3.6688221e-07 1.0363189e-07 2.7463225e-08 -185.47805 0 Loop time of 7.58125 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.477459419 -185.478052902 -185.478052902 Force two-norm initial, final = 0.331279 7.20929e-09 Force max component initial, final = 0.23496 1.5298e-09 Final line search alpha, max atom move = 0.5 7.64901e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5866 | 6.5866 | 6.5866 | 0.0 | 86.88 Neigh | 0.13626 | 0.13626 | 0.13626 | 0.0 | 1.80 Comm | 0.3141 | 0.3141 | 0.3141 | 0.0 | 4.14 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.02 Other | | 0.5429 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334990 -185.51191 -185.51191 -15.504443 54.505072 -32.179298 -68.839104 -185.51191 0 335000 -185.51238 -185.51238 -3.030511 11.008638 -6.3232534 -13.776918 -185.51238 0 335100 -185.51266 -185.51266 -4.6158476 -2.8827369 -1.6858005 -9.2790054 -185.51266 0 335200 -185.51269 -185.51269 0.33864829 0.30554708 0.19346741 0.51693037 -185.51269 0 335300 -185.51269 -185.51269 0.048601402 -0.31263004 -0.33336833 0.79180258 -185.51269 0 335400 -185.51269 -185.51269 0.010322001 0.0076397324 0.011569068 0.011757202 -185.51269 0 335500 -185.51269 -185.51269 0.0026714914 0.0052464414 0.0013986929 0.0013693399 -185.51269 0 335600 -185.51269 -185.51269 0.0071457224 0.02104705 -0.008333407 0.0087235248 -185.51269 0 335629 -185.51269 -185.51269 -0.00017164405 -4.7748305e-05 -0.00075330673 0.00028612288 -185.51269 0 Loop time of 9.2159 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.511914296 -185.512688681 -185.512688681 Force two-norm initial, final = 0.393131 6.69928e-06 Force max component initial, final = 0.287133 3.14226e-06 Final line search alpha, max atom move = 1 3.14226e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2381 | 7.2381 | 7.2381 | 0.0 | 78.54 Neigh | 1.2073 | 1.2073 | 1.2073 | 0.0 | 13.10 Comm | 0.2122 | 0.2122 | 0.2122 | 0.0 | 2.30 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.01 Other | | 0.5567 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 244 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335629 -185.54173 -185.54173 -9.620858 53.52738 -31.131814 -51.25814 -185.54173 0 335700 -185.54232 -185.54232 -3.8305386 -2.3987116 -2.7484793 -6.3444249 -185.54232 0 335800 -185.54235 -185.54235 -1.357353 -0.31079442 -1.0701653 -2.6910994 -185.54235 0 335900 -185.54235 -185.54235 -0.015648566 0.19184884 -0.25769965 0.018905115 -185.54235 0 336000 -185.54235 -185.54235 0.00054200205 0.0024046228 0.0020109793 -0.002789596 -185.54235 0 336100 -185.54235 -185.54235 2.7051464e-06 0.00039230788 -0.00026625828 -0.00011793416 -185.54235 0 336200 -185.54235 -185.54235 -1.8057949e-06 8.6081913e-06 -3.0467963e-06 -1.097878e-05 -185.54235 0 336300 -185.54235 -185.54235 1.0937522e-09 3.1720156e-10 5.2883951e-09 -2.3243401e-09 -185.54235 0 336400 -185.54235 -185.54235 2.296292e-09 -2.3210775e-11 3.4290806e-09 3.4830062e-09 -185.54235 0 336500 -185.54235 -185.54235 3.5351555e-10 -3.2543957e-11 -7.5282246e-10 1.8459131e-09 -185.54235 0 336600 -185.54235 -185.54235 1.32788e-09 6.0470149e-10 6.5244556e-10 2.726493e-09 -185.54235 0 336663 -185.54235 -185.54235 -2.6455352e-11 -1.0235201e-09 6.1769985e-10 3.2645419e-10 -185.54235 0 Loop time of 13.6313 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 = -185.541731115 -185.542353531 -185.542353531 Force two-norm initial, final = 0.337802 5.64185e-12 Force max component initial, final = 0.223231 4.26638e-12 Final line search alpha, max atom move = 1 4.26638e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.868 | 11.868 | 11.868 | 0.0 | 87.06 Neigh | 0.62203 | 0.62203 | 0.62203 | 0.0 | 4.56 Comm | 0.37538 | 0.37538 | 0.37538 | 0.0 | 2.75 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0021081 | 0.0021081 | 0.0021081 | 0.0 | 0.02 Other | | 0.7637 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22521 ave 22521 max 22521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22521 Ave neighs/atom = 194.147 Neighbor list builds = 136 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 : 336663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336663 -185.56308 -185.56308 -12.820953 45.589807 -33.144438 -50.908229 -185.56308 0 336700 -185.5634 -185.5634 0.73839736 1.7933493 3.0875775 -2.6657347 -185.5634 0 336800 -185.56344 -185.56344 1.2479256 0.80616002 0.66451243 2.2731045 -185.56344 0 336900 -185.56345 -185.56345 1.4254791 0.96010581 0.69189087 2.6244406 -185.56345 0 337000 -185.56345 -185.56345 -0.096972006 -0.28506946 -0.25637317 0.25052661 -185.56345 0 337100 -185.56345 -185.56345 0.022074756 0.067603395 0.0096681108 -0.011047239 -185.56345 0 337200 -185.56345 -185.56345 0.0054253003 0.014229546 -0.0017594147 0.0038057702 -185.56345 0 337300 -185.56345 -185.56345 0.0085565583 -0.0026136681 -0.002997668 0.031281011 -185.56345 0 337369 -185.56345 -185.56345 2.052823e-07 -1.7565838e-05 1.6767877e-05 1.4138083e-06 -185.56345 0 Loop time of 10.4366 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.563083442 -185.563454414 -185.563454414 Force two-norm initial, final = 0.318267 5.92156e-07 Force max component initial, final = 0.212278 1.24472e-07 Final line search alpha, max atom move = 0.5 6.22358e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3568 | 8.3568 | 8.3568 | 0.0 | 80.07 Neigh | 1.3241 | 1.3241 | 1.3241 | 0.0 | 12.69 Comm | 0.23243 | 0.23243 | 0.23243 | 0.0 | 2.23 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.01 Other | | 0.5217 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 316 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337369 -185.57229 -185.57229 -4.7161544 37.746686 -34.656034 -17.239115 -185.57229 0 337400 -185.57238 -185.57238 2.8149896 2.9429369 -1.9163781 7.4184098 -185.57238 0 337500 -185.57239 -185.57239 0.8922022 0.64480444 1.511328 0.52047418 -185.57239 0 337600 -185.57239 -185.57239 -0.0053915175 0.013986702 0.025411229 -0.055572484 -185.57239 0 337700 -185.57239 -185.57239 -0.050762887 0.0016631965 -0.0093256307 -0.14462623 -185.57239 0 337800 -185.57239 -185.57239 -0.022703276 -0.026005728 0.047166114 -0.089270214 -185.57239 0 337900 -185.57239 -185.57239 0.044874834 0.014149723 0.021496553 0.098978225 -185.57239 0 338000 -185.57239 -185.57239 0.033905069 0.017245558 0.011730226 0.072739424 -185.57239 0 338008 -185.57239 -185.57239 0.0011919273 0.0052820624 0.0052278254 -0.006934106 -185.57239 0 Loop time of 8.28461 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.572293157 -185.572387913 -185.572387913 Force two-norm initial, final = 0.225899 4.84632e-05 Force max component initial, final = 0.157379 2.89115e-05 Final line search alpha, max atom move = 0.5 1.44558e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3539 | 7.3539 | 7.3539 | 0.0 | 88.77 Neigh | 0.25337 | 0.25337 | 0.25337 | 0.0 | 3.06 Comm | 0.25203 | 0.25203 | 0.25203 | 0.0 | 3.04 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.02 Other | | 0.4237 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338008 -185.567 -185.567 -6.161166 22.149166 -34.135451 -6.4972131 -185.567 0 338100 -185.56706 -185.56706 -0.2934443 -0.26897764 -0.21333101 -0.39802424 -185.56706 0 338200 -185.56706 -185.56706 -0.87844448 -1.0787232 -0.51833628 -1.0382739 -185.56706 0 338300 -185.56707 -185.56707 0.1691125 0.21975821 0.13852941 0.14904988 -185.56707 0 338400 -185.56707 -185.56707 -0.0087580704 -0.0026537097 -0.0081094757 -0.015511026 -185.56707 0 338500 -185.56707 -185.56707 -0.00092134805 0.00014774867 -0.0035126885 0.0006008957 -185.56707 0 338600 -185.56707 -185.56707 7.0677404e-07 -2.5934573e-06 3.0276191e-06 1.6861604e-06 -185.56707 0 338622 -185.56707 -185.56707 -1.2794049e-06 3.6969045e-06 1.9174003e-06 -9.4525195e-06 -185.56707 0 Loop time of 7.9573 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.567001432 -185.567066912 -185.567066912 Force two-norm initial, final = 0.17208 4.96579e-08 Force max component initial, final = 0.142317 3.9408e-08 Final line search alpha, max atom move = 1 3.9408e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.762 | 6.762 | 6.762 | 0.0 | 84.98 Neigh | 0.44537 | 0.44537 | 0.44537 | 0.0 | 5.60 Comm | 0.17288 | 0.17288 | 0.17288 | 0.0 | 2.17 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.02 Other | | 0.5756 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 55 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 : 338622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338622 -185.54591 -185.54591 11.215026 18.043662 -20.974685 36.576102 -185.54591 0 338700 -185.54614 -185.54614 1.5992584 1.9143805 0.99244215 1.8909527 -185.54614 0 338800 -185.54616 -185.54616 -0.77817817 -0.19311186 -1.2507188 -0.89070385 -185.54616 0 338900 -185.54616 -185.54616 0.028739731 -0.049641561 0.029162671 0.10669808 -185.54616 0 339000 -185.54616 -185.54616 0.22526754 0.3232858 0.18090638 0.17161045 -185.54616 0 339100 -185.54616 -185.54616 0.00082289495 -0.0016712795 0.0037091458 0.00043081863 -185.54616 0 339200 -185.54616 -185.54616 3.7312509e-06 1.7654238e-05 1.2266046e-06 -7.6870896e-06 -185.54616 0 339273 -185.54616 -185.54616 -5.5404075e-07 2.6118777e-06 3.7323744e-06 -8.0063743e-06 -185.54616 0 Loop time of 8.83016 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.54590752 -185.546158351 -185.546158351 Force two-norm initial, final = 0.193656 3.85243e-08 Force max component initial, final = 0.152484 3.33768e-08 Final line search alpha, max atom move = 1 3.33768e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3603 | 7.3603 | 7.3603 | 0.0 | 83.35 Neigh | 0.62871 | 0.62871 | 0.62871 | 0.0 | 7.12 Comm | 0.26242 | 0.26242 | 0.26242 | 0.0 | 2.97 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.02 Other | | 0.5772 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 135 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 : 339273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339273 -185.50955 -185.50955 18.376826 -3.5434937 -17.788309 76.46228 -185.50955 0 339300 -185.51023 -185.51023 -5.8601621 -8.3775489 -11.382422 2.1794843 -185.51023 0 339400 -185.51036 -185.51036 -1.3521961 -4.597615 -4.2303267 4.7713535 -185.51036 0 339500 -185.51037 -185.51037 0.063821763 0.12750902 0.045953652 0.018002616 -185.51037 0 339600 -185.51037 -185.51037 0.0064233111 -0.012589246 0.031013305 0.00084587398 -185.51037 0 339700 -185.51037 -185.51037 0.07954824 0.054561716 -0.0483814 0.2324644 -185.51037 0 339755 -185.51037 -185.51037 0.0011022869 0.00039263578 -0.00073457128 0.0036487961 -185.51037 0 Loop time of 6.8425 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 = -185.509547422 -185.510370507 -185.510370507 Force two-norm initial, final = 0.331906 2.27019e-05 Force max component initial, final = 0.318799 1.5211e-05 Final line search alpha, max atom move = 1 1.5211e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2046 | 5.2046 | 5.2046 | 0.0 | 76.06 Neigh | 0.88878 | 0.88878 | 0.88878 | 0.0 | 12.99 Comm | 0.21111 | 0.21111 | 0.21111 | 0.0 | 3.09 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.01 Other | | 0.5368 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 165 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 : 339755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339755 -185.46036 -185.46036 27.013245 -18.015895 -2.3293539 101.38498 -185.46036 0 339800 -185.4617 -185.4617 -3.8364067 -13.113999 -8.1098176 9.7145959 -185.4617 0 339900 -185.46178 -185.46178 -1.69268 0.50199713 -0.84308443 -4.7369527 -185.46178 0 340000 -185.46179 -185.46179 -0.3200808 -0.1486257 -0.14510525 -0.66651144 -185.46179 0 340100 -185.4618 -185.4618 -0.25968988 0.092008738 0.017971398 -0.88904977 -185.4618 0 340200 -185.4618 -185.4618 0.065687015 0.041296453 0.055095113 0.10066948 -185.4618 0 340300 -185.4618 -185.4618 -0.093083336 -0.10115897 -0.11717972 -0.060911311 -185.4618 0 340400 -185.4618 -185.4618 0.00033779969 -0.0044010487 -0.0030518462 0.0084662939 -185.4618 0 340500 -185.4618 -185.4618 -0.028707938 0.010300045 -0.076099148 -0.020324712 -185.4618 0 340557 -185.4618 -185.4618 0.0040379572 0.0041849072 0.0062328772 0.0016960872 -185.4618 0 Loop time of 11.2912 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 = -185.460356925 -185.461796617 -185.461796617 Force two-norm initial, final = 0.435568 3.26165e-05 Force max component initial, final = 0.422779 2.59969e-05 Final line search alpha, max atom move = 1 2.59969e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4373 | 9.4373 | 9.4373 | 0.0 | 83.58 Neigh | 1.0719 | 1.0719 | 1.0719 | 0.0 | 9.49 Comm | 0.2328 | 0.2328 | 0.2328 | 0.0 | 2.06 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 0.01 Other | | 0.5472 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 248 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340557 -185.40223 -185.40223 24.17025 -26.237382 -9.8326695 108.5808 -185.40223 0 340600 -185.4039 -185.4039 4.4068535 4.6777765 1.0879353 7.4548489 -185.4039 0 340700 -185.40403 -185.40403 0.81689133 2.2309989 5.0345982 -4.8149231 -185.40403 0 340800 -185.40405 -185.40405 1.0652039 2.7076224 2.3438556 -1.8558663 -185.40405 0 340900 -185.40407 -185.40407 0.72505306 1.7327852 1.3057262 -0.86335219 -185.40407 0 341000 -185.40407 -185.40407 -0.11473782 0.4302238 -0.43921092 -0.33522635 -185.40407 0 341100 -185.40407 -185.40407 -0.026821839 -0.075757345 0.032293724 -0.037001895 -185.40407 0 341200 -185.40407 -185.40407 -0.0160673 0.0206262 -0.050353654 -0.018474446 -185.40407 0 341300 -185.40407 -185.40407 0.02449679 0.034184035 0.018641079 0.020665254 -185.40407 0 341400 -185.40407 -185.40407 0.00083125138 1.9000303e-05 0.00058556098 0.0018891929 -185.40407 0 341500 -185.40407 -185.40407 -1.423633e-05 5.1644922e-05 -0.00010830871 1.3954794e-05 -185.40407 0 341600 -185.40407 -185.40407 -6.6717325e-06 -4.7089912e-05 2.0332614e-05 6.7421e-06 -185.40407 0 341700 -185.40407 -185.40407 4.5585232e-07 -8.6710865e-07 -7.5556853e-07 2.9902341e-06 -185.40407 0 341800 -185.40407 -185.40407 3.683069e-07 9.7409886e-07 -7.757757e-08 2.0839942e-07 -185.40407 0 341857 -185.40407 -185.40407 -3.8966017e-09 -1.2124161e-08 1.3974134e-08 -1.3539778e-08 -185.40407 0 Loop time of 18.4837 on 1 procs for 1300 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.402228727 -185.404073081 -185.404073081 Force two-norm initial, final = 0.475424 1.0463e-10 Force max component initial, final = 0.452893 5.8299e-11 Final line search alpha, max atom move = 1 5.8299e-11 Iterations, force evaluations = 1300 2599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.706 | 14.706 | 14.706 | 0.0 | 79.56 Neigh | 2.0085 | 2.0085 | 2.0085 | 0.0 | 10.87 Comm | 0.54069 | 0.54069 | 0.54069 | 0.0 | 2.93 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.039352 | 0.039352 | 0.039352 | 0.0 | 0.21 Other | | 1.189 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 447 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341857 -185.3386 -185.3386 26.323682 -35.563524 -5.9101722 120.44474 -185.3386 0 341900 -185.34066 -185.34066 -12.564023 -2.3357599 -25.07801 -10.278299 -185.34066 0 342000 -185.34086 -185.34086 0.24477639 1.3347364 1.6077263 -2.2081335 -185.34086 0 342100 -185.34089 -185.34089 0.58454236 1.3021699 1.2616571 -0.81019987 -185.34089 0 342200 -185.34089 -185.34089 0.49053071 0.8928409 0.90317848 -0.32442724 -185.34089 0 342300 -185.3409 -185.3409 -0.26754359 -0.1493863 -0.53928161 -0.11396286 -185.3409 0 342400 -185.3409 -185.3409 -0.0065611067 -0.049991296 -0.09574279 0.12605077 -185.3409 0 342500 -185.3409 -185.3409 0.0021982157 0.010596327 -0.0043014311 0.0002997516 -185.3409 0 342600 -185.3409 -185.3409 -5.1662458e-06 0.00045521056 -0.00058147607 0.00011076678 -185.3409 0 342700 -185.3409 -185.3409 2.8382491e-08 2.9526609e-06 3.169336e-06 -6.0368495e-06 -185.3409 0 342800 -185.3409 -185.3409 -2.6523042e-08 -3.7717425e-09 -5.3479528e-08 -2.2317856e-08 -185.3409 0 342809 -185.3409 -185.3409 -2.7145848e-08 -4.0030553e-08 -5.2642981e-08 1.1235991e-08 -185.3409 0 Loop time of 13.7785 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.338604773 -185.340898803 -185.340898803 Force two-norm initial, final = 0.532829 2.81047e-10 Force max component initial, final = 0.502489 2.1968e-10 Final line search alpha, max atom move = 1 2.1968e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 78.96 Neigh | 1.7357 | 1.7357 | 1.7357 | 0.0 | 12.60 Comm | 0.49752 | 0.49752 | 0.49752 | 0.0 | 3.61 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.01 Other | | 0.6637 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 380 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342809 -185.27358 -185.27358 25.228583 -42.444521 -3.2687385 121.39901 -185.27358 0 342900 -185.27583 -185.27583 4.9944313 5.8221093 3.9311133 5.2300715 -185.27583 0 343000 -185.27589 -185.27589 4.8746377 3.1236799 3.4579045 8.0423287 -185.27589 0 343100 -185.27591 -185.27591 1.1016176 0.68977429 0.78662197 1.8284566 -185.27591 0 343200 -185.27591 -185.27591 -0.0037244561 -0.23235469 0.28678767 -0.065606341 -185.27591 0 343300 -185.27591 -185.27591 0.0011227004 -0.0042776142 0.039130458 -0.031484742 -185.27591 0 343400 -185.27591 -185.27591 -0.00053878742 -0.00040910914 -0.00056254157 -0.00064471154 -185.27591 0 343416 -185.27591 -185.27591 -0.00013478343 -3.2804291e-05 -0.00027165914 -9.9886868e-05 -185.27591 0 Loop time of 9.23453 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.273580274 -185.275910505 -185.275910505 Force two-norm initial, final = 0.545368 1.55829e-06 Force max component initial, final = 0.506631 1.13394e-06 Final line search alpha, max atom move = 1 1.13394e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7682 | 6.7682 | 6.7682 | 0.0 | 73.29 Neigh | 1.7087 | 1.7087 | 1.7087 | 0.0 | 18.50 Comm | 0.28986 | 0.28986 | 0.28986 | 0.0 | 3.14 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.01 Other | | 0.4663 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 332 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343416 -185.21077 -185.21077 16.500494 -58.255398 -6.3113473 114.06823 -185.21077 0 343500 -185.21272 -185.21272 -1.7158789 -2.0150549 -2.0926413 -1.0399405 -185.21272 0 343600 -185.21277 -185.21277 0.40150236 0.19547217 0.16658818 0.84244673 -185.21277 0 343700 -185.21277 -185.21277 -0.028923757 0.24617165 0.049670918 -0.38261384 -185.21277 0 343800 -185.21277 -185.21277 -0.001044956 -0.0088458821 -0.016829816 0.02254083 -185.21277 0 343900 -185.21277 -185.21277 -3.7752015e-05 -0.00019125949 0.00015414617 -7.6142724e-05 -185.21277 0 344000 -185.21277 -185.21277 -4.9671057e-07 -1.2838823e-06 1.7230114e-07 -3.7855051e-07 -185.21277 0 344073 -185.21277 -185.21277 7.6269967e-09 2.8397825e-08 -8.6071232e-08 8.0554398e-08 -185.21277 0 Loop time of 8.90983 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 = -185.210766523 -185.212769775 -185.212769775 Force two-norm initial, final = 0.543106 6.0023e-10 Force max component initial, final = 0.476171 3.59337e-10 Final line search alpha, max atom move = 1 3.59337e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4966 | 7.4966 | 7.4966 | 0.0 | 84.14 Neigh | 0.71225 | 0.71225 | 0.71225 | 0.0 | 7.99 Comm | 0.25419 | 0.25419 | 0.25419 | 0.0 | 2.85 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.01 Other | | 0.4452 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 344073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344073 -185.15295 -185.15295 18.727676 -50.910776 -4.5909958 111.6848 -185.15295 0 344100 -185.15472 -185.15472 -6.3096227 -5.6696269 -9.1518845 -4.1073566 -185.15472 0 344200 -185.15489 -185.15489 3.7318714 3.5574032 4.3926161 3.245595 -185.15489 0 344300 -185.15491 -185.15491 1.2370134 0.89055503 0.7120453 2.10844 -185.15491 0 344400 -185.15491 -185.15491 0.31595525 0.17451259 0.17934734 0.59400582 -185.15491 0 344500 -185.15491 -185.15491 -0.02732852 -0.03598586 -0.027032251 -0.01896745 -185.15491 0 344600 -185.15491 -185.15491 -0.020439297 0.0092687466 -0.016106606 -0.054480032 -185.15491 0 344700 -185.15491 -185.15491 0.029657042 0.029863211 0.045510332 0.013597584 -185.15491 0 344800 -185.15491 -185.15491 0.00068059516 0.00025597325 0.00043931731 0.0013464949 -185.15491 0 344900 -185.15491 -185.15491 0.0021903239 0.0034786584 0.0026574343 0.00043487896 -185.15491 0 345000 -185.15491 -185.15491 -8.5721918e-05 2.6442091e-05 0.00018203237 -0.00046564021 -185.15491 0 345100 -185.15491 -185.15491 -0.00093677013 -0.000582491 -0.00044168667 -0.0017861327 -185.15491 0 345200 -185.15491 -185.15491 -6.3902949e-05 -8.8559789e-06 -0.00016962478 -1.3228087e-05 -185.15491 0 345292 -185.15491 -185.15491 -7.6178151e-08 1.0592661e-06 -6.5675915e-07 -6.3104141e-07 -185.15491 0 Loop time of 16.5558 on 1 procs for 1219 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.152946394 -185.154914707 -185.154914707 Force two-norm initial, final = 0.519884 9.3727e-09 Force max component initial, final = 0.466304 4.42488e-09 Final line search alpha, max atom move = 1 4.42488e-09 Iterations, force evaluations = 1219 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.797 | 13.797 | 13.797 | 0.0 | 83.33 Neigh | 1.2186 | 1.2186 | 1.2186 | 0.0 | 7.36 Comm | 0.39859 | 0.39859 | 0.39859 | 0.0 | 2.41 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.0025053 | 0.0025053 | 0.0025053 | 0.0 | 0.02 Other | | 1.139 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 276 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345292 -185.10301 -185.10301 13.952353 -46.810273 -4.6538516 93.321182 -185.10301 0 345300 -185.10393 -185.10393 -16.84896 17.194662 -37.50857 -30.232973 -185.10393 0 345400 -185.10431 -185.10431 2.4528443 -0.99306406 1.8786279 6.472969 -185.10431 0 345500 -185.10435 -185.10435 1.0313063 2.0549252 1.4516606 -0.41266694 -185.10435 0 345600 -185.10438 -185.10438 2.0254079 3.5471579 4.2576598 -1.7285941 -185.10438 0 345700 -185.1044 -185.1044 0.083242023 0.033945262 0.040702087 0.17507872 -185.1044 0 345800 -185.1044 -185.1044 0.86870783 1.1762618 1.638964 -0.20910231 -185.1044 0 345900 -185.1044 -185.1044 -0.13622223 0.037364611 0.06359408 -0.50962538 -185.1044 0 346000 -185.1044 -185.1044 -0.00020787257 -0.0023296986 0.00035158424 0.0013544966 -185.1044 0 346100 -185.1044 -185.1044 3.711045e-08 -2.0757447e-06 -1.2360901e-07 2.310685e-06 -185.1044 0 346200 -185.1044 -185.1044 -1.7218261e-08 6.6769286e-08 1.4114614e-07 -2.5957021e-07 -185.1044 0 346251 -185.1044 -185.1044 -2.014018e-09 8.2375901e-08 -1.3200741e-07 4.3589454e-08 -185.1044 0 Loop time of 14.2963 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.103006585 -185.10440405 -185.10440405 Force two-norm initial, final = 0.442866 6.77867e-10 Force max component initial, final = 0.389737 5.51387e-10 Final line search alpha, max atom move = 1 5.51387e-10 Iterations, force evaluations = 959 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.539 | 10.539 | 10.539 | 0.0 | 73.72 Neigh | 2.1718 | 2.1718 | 2.1718 | 0.0 | 15.19 Comm | 0.67601 | 0.67601 | 0.67601 | 0.0 | 4.73 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.042867 | 0.042867 | 0.042867 | 0.0 | 0.30 Other | | 0.8658 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 465 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346251 -185.06189 -185.06189 12.715609 -37.769505 -1.1721268 77.08846 -185.06189 0 346300 -185.06272 -185.06272 -2.8996409 -11.558777 -4.0102666 6.8701209 -185.06272 0 346400 -185.06278 -185.06278 -0.71263853 -0.76535679 -0.51022303 -0.86233577 -185.06278 0 346500 -185.06279 -185.06279 -0.090982579 -0.11735913 -0.16714196 0.011553355 -185.06279 0 346600 -185.06279 -185.06279 0.059104388 -0.027744328 0.084701834 0.12035566 -185.06279 0 346700 -185.06279 -185.06279 0.02053056 0.021803568 0.023742308 0.016045804 -185.06279 0 346800 -185.06279 -185.06279 -0.0083852165 0.0092116503 -0.035756251 0.001388951 -185.06279 0 346900 -185.06279 -185.06279 -0.0013398804 -0.0022469469 0.0041318459 -0.0059045402 -185.06279 0 347000 -185.06279 -185.06279 -0.00031511961 -0.00096305347 -0.0010481661 0.0010658607 -185.06279 0 347100 -185.06279 -185.06279 -1.9400201e-06 -3.7560214e-05 8.9536112e-06 2.2786543e-05 -185.06279 0 347200 -185.06279 -185.06279 -5.6183468e-07 -8.4436537e-07 -7.8688949e-07 -5.424919e-08 -185.06279 0 347300 -185.06279 -185.06279 -2.8915847e-08 -2.135862e-08 -4.5183893e-08 -2.0205029e-08 -185.06279 0 347368 -185.06279 -185.06279 5.5912637e-09 3.600588e-09 8.5455304e-09 4.6276727e-09 -185.06279 0 Loop time of 14.8061 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.06188651 -185.062791224 -185.062791224 Force two-norm initial, final = 0.363982 4.38352e-11 Force max component initial, final = 0.322012 3.56993e-11 Final line search alpha, max atom move = 1 3.56993e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.867 | 12.867 | 12.867 | 0.0 | 86.90 Neigh | 0.68796 | 0.68796 | 0.68796 | 0.0 | 4.65 Comm | 0.40273 | 0.40273 | 0.40273 | 0.0 | 2.72 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.018553 | 0.018553 | 0.018553 | 0.0 | 0.13 Other | | 0.8295 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 169 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 : 347368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347368 -185.03035 -185.03035 7.2354318 -35.840907 -0.3193024 57.866505 -185.03035 0 347400 -185.03083 -185.03083 -0.070301505 0.47905535 0.78679411 -1.476754 -185.03083 0 347500 -185.03086 -185.03086 -0.34828487 -0.021314041 -0.25321316 -0.77032741 -185.03086 0 347600 -185.03086 -185.03086 -0.058556136 -0.0073955759 -0.15424219 -0.014030641 -185.03086 0 347700 -185.03086 -185.03086 0.084280581 0.28749146 0.22097891 -0.25562863 -185.03086 0 347800 -185.03086 -185.03086 -0.084138992 -0.032465011 -0.037837887 -0.18211408 -185.03086 0 347900 -185.03086 -185.03086 -0.049930367 -0.034805275 -0.1255294 0.010543572 -185.03086 0 348000 -185.03086 -185.03086 -0.025887686 -0.04640612 0.016037492 -0.04729443 -185.03086 0 348100 -185.03086 -185.03086 0.0026110829 -0.034806921 0.042192925 0.00044724499 -185.03086 0 348200 -185.03086 -185.03086 -0.0009364017 -0.00088782854 0.000541019 -0.0024623955 -185.03086 0 348300 -185.03086 -185.03086 -1.7131769e-05 -9.2988662e-06 -2.7952657e-05 -1.4143786e-05 -185.03086 0 348309 -185.03086 -185.03086 1.0837965e-07 -6.0830439e-07 7.3336144e-07 2.000819e-07 -185.03086 0 Loop time of 12.2296 on 1 procs for 941 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.03034625 -185.030858999 -185.030858999 Force two-norm initial, final = 0.288274 1.98414e-08 Force max component initial, final = 0.241757 5.13495e-09 Final line search alpha, max atom move = 1 5.13495e-09 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.68 | 10.68 | 10.68 | 0.0 | 87.33 Neigh | 0.47642 | 0.47642 | 0.47642 | 0.0 | 3.90 Comm | 0.33971 | 0.33971 | 0.33971 | 0.0 | 2.78 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.02235 | 0.02235 | 0.02235 | 0.0 | 0.18 Other | | 0.7104 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 88 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 : 348309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348309 -185.00933 -185.00933 7.471177 -23.129204 0.42034401 45.122391 -185.00933 0 348400 -185.00959 -185.00959 -0.40336117 -0.83945952 -1.0969675 0.7263435 -185.00959 0 348500 -185.0096 -185.0096 -0.0085939275 0.048611991 0.02973111 -0.10412488 -185.0096 0 348600 -185.0096 -185.0096 0.0019966355 0.0035350515 0.0024476671 7.1878449e-06 -185.0096 0 348700 -185.0096 -185.0096 -0.0016542593 -0.0018768065 -0.0013970845 -0.001688887 -185.0096 0 348800 -185.0096 -185.0096 6.5615068e-05 0.00014252272 0.00013896037 -8.4637886e-05 -185.0096 0 348806 -185.0096 -185.0096 1.3897455e-07 7.9671283e-07 2.0441477e-06 -2.4239369e-06 -185.0096 0 Loop time of 6.56418 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.009331021 -185.009597381 -185.009597381 Force two-norm initial, final = 0.214319 7.16311e-08 Force max component initial, final = 0.188531 1.68074e-08 Final line search alpha, max atom move = 0.5 8.40368e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.464 | 5.464 | 5.464 | 0.0 | 83.24 Neigh | 0.44589 | 0.44589 | 0.44589 | 0.0 | 6.79 Comm | 0.19324 | 0.19324 | 0.19324 | 0.0 | 2.94 Output | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.31 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.02 Other | | 0.4394 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 348806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348806 -184.99929 -184.99929 5.5869522 -7.7562699 0.3024978 24.214629 -184.99929 0 348900 -184.99937 -184.99937 0.091563474 -0.68356361 1.432529 -0.47427492 -184.99937 0 349000 -184.99937 -184.99937 0.30719602 0.47464094 0.22293145 0.22401567 -184.99937 0 349100 -184.99937 -184.99937 0.14021697 0.25017664 0.15700068 0.013473584 -184.99937 0 349200 -184.99937 -184.99937 0.014549885 0.36715032 -0.26886614 -0.054634523 -184.99937 0 349300 -184.99937 -184.99937 -0.00010628418 -0.00020149058 0.00031205411 -0.00042941608 -184.99937 0 349400 -184.99937 -184.99937 -3.6919062e-05 -0.00041676599 0.0003103191 -4.3102979e-06 -184.99937 0 349487 -184.99937 -184.99937 2.3716252e-05 2.5464812e-05 1.7400099e-05 2.8283846e-05 -184.99937 0 Loop time of 8.69148 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.999285579 -184.999367366 -184.999367366 Force two-norm initial, final = 0.107628 1.87113e-07 Force max component initial, final = 0.101183 1.18184e-07 Final line search alpha, max atom move = 1 1.18184e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7752 | 7.7752 | 7.7752 | 0.0 | 89.46 Neigh | 0.16154 | 0.16154 | 0.16154 | 0.0 | 1.86 Comm | 0.12626 | 0.12626 | 0.12626 | 0.0 | 1.45 Output | 0.016543 | 0.016543 | 0.016543 | 0.0 | 0.19 Modify | 0.017695 | 0.017695 | 0.017695 | 0.0 | 0.20 Other | | 0.5942 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349487 -185.0004 -185.0004 5.6526986 5.3083322 7.8699033 3.7798604 -185.0004 0 349500 -185.0004 -185.0004 -0.27972676 -0.40476569 -0.58436465 0.14995006 -185.0004 0 349600 -185.0004 -185.0004 0.19768381 0.40892123 0.20521905 -0.021088831 -185.0004 0 349700 -185.0004 -185.0004 0.019579723 0.016536069 0.0032620077 0.038941093 -185.0004 0 349789 -185.0004 -185.0004 -0.00099026293 -0.0017809331 -0.0010587765 -0.00013107922 -185.0004 0 Loop time of 3.84 on 1 procs for 302 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.000401265 -185.00040442 -185.00040442 Force two-norm initial, final = 0.0428496 1.09853e-05 Force max component initial, final = 0.0328869 7.44246e-06 Final line search alpha, max atom move = 1 7.44246e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4849 | 3.4849 | 3.4849 | 0.0 | 90.75 Neigh | 0.020891 | 0.020891 | 0.020891 | 0.0 | 0.54 Comm | 0.08921 | 0.08921 | 0.08921 | 0.0 | 2.32 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.02 Other | | 0.2443 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 349789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349789 -185.01268 -185.01268 9.7710945 17.011246 11.492179 0.8098579 -185.01268 0 349800 -185.01272 -185.01272 1.1718189 2.6902578 1.3861187 -0.56091979 -185.01272 0 349900 -185.01272 -185.01272 0.34631193 0.1358684 0.92435819 -0.021290791 -185.01272 0 350000 -185.01272 -185.01272 0.092101382 0.20379915 0.2371942 -0.16468921 -185.01272 0 350100 -185.01272 -185.01272 -0.0068373933 0.00702539 0.0015196713 -0.029057241 -185.01272 0 350200 -185.01272 -185.01272 0.0098764921 -0.016021284 0.018400243 0.027250518 -185.01272 0 350300 -185.01272 -185.01272 0.0084447716 0.018446494 0.0096167576 -0.0027289368 -185.01272 0 350400 -185.01272 -185.01272 0.0056602698 -0.0081892286 0.0027933499 0.022376688 -185.01272 0 350500 -185.01272 -185.01272 0.0047125688 -0.0067848047 0.00066176245 0.020260749 -185.01272 0 350600 -185.01272 -185.01272 -6.5695456e-05 0.001695506 0.00095028617 -0.0028428785 -185.01272 0 350700 -185.01272 -185.01272 -1.6768429e-06 1.2525718e-05 -9.5892058e-06 -7.9670408e-06 -185.01272 0 350788 -185.01272 -185.01272 4.0474738e-07 5.7208852e-07 9.8830143e-07 -3.4614783e-07 -185.01272 0 Loop time of 12.6498 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 = -185.012681069 -185.012721762 -185.012721762 Force two-norm initial, final = 0.0872337 5.33529e-09 Force max component initial, final = 0.0710904 4.13036e-09 Final line search alpha, max atom move = 1 4.13036e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.497 | 11.497 | 11.497 | 0.0 | 90.88 Neigh | 0.14827 | 0.14827 | 0.14827 | 0.0 | 1.17 Comm | 0.30116 | 0.30116 | 0.30116 | 0.0 | 2.38 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.022463 | 0.022463 | 0.022463 | 0.0 | 0.18 Other | | 0.681 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 350788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350788 -185.0359 -185.0359 -0.22899875 33.270016 4.194902 -38.151914 -185.0359 0 350800 -185.0361 -185.0361 1.8094325 1.9809317 0.82059888 2.6267667 -185.0361 0 350900 -185.03617 -185.03617 -0.72304372 1.9031376 1.7721679 -5.8444367 -185.03617 0 351000 -185.03619 -185.03619 0.65094063 1.2379332 0.59589695 0.1189918 -185.03619 0 351100 -185.03619 -185.03619 0.31909282 0.43091493 0.30274977 0.22361377 -185.03619 0 351200 -185.03619 -185.03619 -0.0088524845 -0.0030853689 0.0027586949 -0.026230779 -185.03619 0 351300 -185.03619 -185.03619 0.020853759 0.013960224 -0.021513507 0.07011456 -185.03619 0 351400 -185.03619 -185.03619 -0.0036993085 -0.0051911401 -0.00043503537 -0.0054717502 -185.03619 0 351500 -185.03619 -185.03619 0.00017263847 0.00054044787 0.00068848937 -0.00071102182 -185.03619 0 351600 -185.03619 -185.03619 -0.00059170247 -0.00047898543 -0.00056357124 -0.00073255073 -185.03619 0 351700 -185.03619 -185.03619 -4.4013016e-06 -2.5959826e-05 -6.01607e-05 7.2916621e-05 -185.03619 0 351800 -185.03619 -185.03619 1.4003087e-05 1.5393988e-05 1.2638293e-05 1.3976979e-05 -185.03619 0 351891 -185.03619 -185.03619 4.1100905e-08 1.8547211e-08 1.0474575e-08 9.428093e-08 -185.03619 0 Loop time of 14.5717 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.035897486 -185.036187706 -185.036187706 Force two-norm initial, final = 0.214688 5.37247e-10 Force max component initial, final = 0.15945 3.94066e-10 Final line search alpha, max atom move = 1 3.94066e-10 Iterations, force evaluations = 1103 2205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.453 | 12.453 | 12.453 | 0.0 | 85.46 Neigh | 0.76946 | 0.76946 | 0.76946 | 0.0 | 5.28 Comm | 0.31116 | 0.31116 | 0.31116 | 0.0 | 2.14 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 0.02 Other | | 1.036 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 158 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 : 351891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351891 -185.06949 -185.06949 -5.8033111 32.820162 -0.5245123 -49.705583 -185.06949 0 351900 -185.06984 -185.06984 -0.091877266 -0.74315606 -2.9717959 3.4393201 -185.06984 0 352000 -185.07001 -185.07001 2.6048743 5.0899799 -2.4038372 5.1284803 -185.07001 0 352100 -185.07003 -185.07003 -0.64183622 -1.6500782 -0.06546243 -0.20996801 -185.07003 0 352200 -185.07003 -185.07003 0.11014793 1.1572869 -0.1879185 -0.63892458 -185.07003 0 352300 -185.07003 -185.07003 -0.010099871 -0.045898949 -0.036396469 0.051995806 -185.07003 0 352400 -185.07003 -185.07003 -0.01080559 -0.0260878 -0.016369174 0.010040203 -185.07003 0 352500 -185.07003 -185.07003 0.029628437 0.049938098 0.031447652 0.007499561 -185.07003 0 352600 -185.07003 -185.07003 -0.006374457 -0.0072654044 -0.004783769 -0.0070741977 -185.07003 0 352700 -185.07003 -185.07003 -3.4691795e-05 6.8423901e-06 0.00012275318 -0.00023367096 -185.07003 0 352800 -185.07003 -185.07003 -2.4779434e-05 1.4524267e-05 4.0333917e-06 -9.2895962e-05 -185.07003 0 352900 -185.07003 -185.07003 -5.5315103e-07 -3.5993605e-07 -8.1794013e-07 -4.815769e-07 -185.07003 0 352918 -185.07003 -185.07003 -7.3214732e-08 1.157259e-06 -4.6030622e-07 -9.1659694e-07 -185.07003 0 Loop time of 13.4702 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.06948576 -185.070031482 -185.070031482 Force two-norm initial, final = 0.253339 6.46783e-09 Force max component initial, final = 0.207717 4.83502e-09 Final line search alpha, max atom move = 1 4.83502e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.773 | 11.773 | 11.773 | 0.0 | 87.40 Neigh | 0.6287 | 0.6287 | 0.6287 | 0.0 | 4.67 Comm | 0.26844 | 0.26844 | 0.26844 | 0.0 | 1.99 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.022619 | 0.022619 | 0.022619 | 0.0 | 0.17 Other | | 0.7771 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 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 : 352918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352918 -185.11217 -185.11217 -20.982879 33.458608 -5.6744893 -90.732757 -185.11217 0 353000 -185.11321 -185.11321 4.2835596 7.2026027 3.3156288 2.3324473 -185.11321 0 353100 -185.11326 -185.11326 1.817128 1.0215451 0.95221658 3.4776224 -185.11326 0 353200 -185.11328 -185.11328 1.187738 0.77177245 0.85114035 1.9403011 -185.11328 0 353300 -185.11329 -185.11329 0.02118809 0.0092982928 -0.0060048079 0.060270786 -185.11329 0 353400 -185.11329 -185.11329 0.16823297 0.18000064 -0.055501391 0.38019967 -185.11329 0 353500 -185.11329 -185.11329 0.0010357477 -0.0053096616 -0.00315801 0.011574915 -185.11329 0 353549 -185.11329 -185.11329 -3.0335032e-05 -1.1448234e-05 -5.2677377e-05 -2.6879484e-05 -185.11329 0 Loop time of 9.74814 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.112166364 -185.113287443 -185.113287443 Force two-norm initial, final = 0.409681 7.4702e-07 Force max component initial, final = 0.379136 2.20084e-07 Final line search alpha, max atom move = 1 2.20084e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3481 | 7.3481 | 7.3481 | 0.0 | 75.38 Neigh | 1.4513 | 1.4513 | 1.4513 | 0.0 | 14.89 Comm | 0.48511 | 0.48511 | 0.48511 | 0.0 | 4.98 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.01 Other | | 0.4621 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 370 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353549 -185.16311 -185.16311 -27.570113 33.425416 -2.4261762 -113.70958 -185.16311 0 353600 -185.1646 -185.1646 10.27706 13.460012 -0.250243 17.621411 -185.1646 0 353700 -185.16473 -185.16473 0.81367871 -1.1726226 0.3461808 3.2674779 -185.16473 0 353800 -185.16475 -185.16475 -0.33371503 -0.36698419 -0.40987778 -0.22428312 -185.16475 0 353900 -185.16475 -185.16475 -0.098569773 0.10965004 -0.25247554 -0.15288382 -185.16475 0 354000 -185.16475 -185.16475 -0.0044523835 0.046416115 -0.071457949 0.011684683 -185.16475 0 354100 -185.16475 -185.16475 0.0042059622 -0.0026031869 0.0077133736 0.0075076999 -185.16475 0 354155 -185.16475 -185.16475 -0.00010851902 0.00030414082 -0.00059157247 -3.8125404e-05 -185.16475 0 Loop time of 8.57596 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.163106386 -185.164750209 -185.164750209 Force two-norm initial, final = 0.500906 3.23961e-06 Force max component initial, final = 0.475034 2.47082e-06 Final line search alpha, max atom move = 1 2.47082e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8752 | 6.8752 | 6.8752 | 0.0 | 80.17 Neigh | 0.98157 | 0.98157 | 0.98157 | 0.0 | 11.45 Comm | 0.29318 | 0.29318 | 0.29318 | 0.0 | 3.42 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.01 Other | | 0.4246 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 206 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 : 354155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354155 -185.22085 -185.22085 -25.561336 41.35428 1.333606 -119.37189 -185.22085 0 354200 -185.22258 -185.22258 -0.31821054 -3.8980954 2.4866322 0.45683161 -185.22258 0 354300 -185.22279 -185.22279 0.63354467 2.4250713 -0.85383777 0.32940051 -185.22279 0 354400 -185.22281 -185.22281 -0.35980051 -0.59597403 -0.10099621 -0.38243128 -185.22281 0 354500 -185.22281 -185.22281 0.19366149 0.2064085 0.099788232 0.27478774 -185.22281 0 354600 -185.22281 -185.22281 -0.00094231047 -0.0010518516 0.011387674 -0.013162754 -185.22281 0 354700 -185.22281 -185.22281 0.0047617426 -0.020444217 0.0075917758 0.027137669 -185.22281 0 354800 -185.22281 -185.22281 0.0057655709 -0.0048232223 0.0025299733 0.019589962 -185.22281 0 354900 -185.22281 -185.22281 -4.9990719e-06 -0.00026435697 0.00013224828 0.00011711148 -185.22281 0 355000 -185.22281 -185.22281 -0.00031412219 -0.0004001777 -0.0004238622 -0.00011832668 -185.22281 0 355100 -185.22281 -185.22281 4.6069592e-06 4.5497596e-06 2.642527e-06 6.6285912e-06 -185.22281 0 355200 -185.22281 -185.22281 -1.3011061e-08 8.6730224e-08 -1.2057664e-07 -5.1867684e-09 -185.22281 0 355300 -185.22281 -185.22281 -3.3991454e-09 7.03576e-10 -4.3350786e-09 -6.5659336e-09 -185.22281 0 355388 -185.22281 -185.22281 1.1421457e-10 2.5934853e-10 3.209566e-10 -2.3766144e-10 -185.22281 0 Loop time of 16.1541 on 1 procs for 1233 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.220845433 -185.222811006 -185.222811006 Force two-norm initial, final = 0.534206 2.36771e-12 Force max component initial, final = 0.498547 1.34015e-12 Final line search alpha, max atom move = 1 1.34015e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.022 | 14.022 | 14.022 | 0.0 | 86.80 Neigh | 0.56884 | 0.56884 | 0.56884 | 0.0 | 3.52 Comm | 0.4236 | 0.4236 | 0.4236 | 0.0 | 2.62 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.018744 | 0.018744 | 0.018744 | 0.0 | 0.12 Other | | 1.121 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 162 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355388 -185.28348 -185.28348 -21.036965 45.502287 4.2604243 -112.87361 -185.28348 0 355400 -185.28497 -185.28497 2.9469993 -42.900344 23.985563 27.755779 -185.28497 0 355500 -185.2855 -185.2855 0.48932576 -0.46144019 1.0734751 0.85594235 -185.2855 0 355600 -185.28555 -185.28555 1.5214974 1.9715461 1.6333298 0.95961633 -185.28555 0 355700 -185.28555 -185.28555 -0.017537756 -0.04340539 0.10792321 -0.11713109 -185.28555 0 355800 -185.28555 -185.28555 0.041001027 0.051568251 0.0492254 0.022209429 -185.28555 0 355900 -185.28555 -185.28555 -0.001357556 -0.0046546562 -0.0047407738 0.0053227621 -185.28555 0 356000 -185.28555 -185.28555 -0.0041667929 0.0022734785 0.0034548228 -0.01822868 -185.28555 0 356100 -185.28555 -185.28555 -1.1314191e-05 0.0026639652 0.0014899207 -0.0041878285 -185.28555 0 356200 -185.28555 -185.28555 0.00014333002 -9.6220079e-06 -9.5630976e-05 0.00053524305 -185.28555 0 356300 -185.28555 -185.28555 1.9143243e-05 1.1817298e-05 8.1372056e-06 3.7475226e-05 -185.28555 0 356372 -185.28555 -185.28555 4.6487249e-07 3.5184361e-07 5.1203361e-07 5.3074026e-07 -185.28555 0 Loop time of 13.0435 on 1 procs for 984 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.283481911 -185.285548612 -185.285548612 Force two-norm initial, final = 0.515913 3.45734e-09 Force max component initial, final = 0.471273 2.21635e-09 Final line search alpha, max atom move = 1 2.21635e-09 Iterations, force evaluations = 984 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.985 | 10.985 | 10.985 | 0.0 | 84.22 Neigh | 0.78948 | 0.78948 | 0.78948 | 0.0 | 6.05 Comm | 0.30973 | 0.30973 | 0.30973 | 0.0 | 2.37 Output | 0.016638 | 0.016638 | 0.016638 | 0.0 | 0.13 Modify | 0.0020227 | 0.0020227 | 0.0020227 | 0.0 | 0.02 Other | | 0.9405 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 164 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356372 -185.3478 -185.3478 -23.519006 43.468503 4.9539745 -118.9795 -185.3478 0 356400 -185.34969 -185.34969 -5.7903322 10.597582 -16.325499 -11.64308 -185.34969 0 356500 -185.34996 -185.34996 5.5051878 6.9711059 7.9351087 1.6093486 -185.34996 0 356600 -185.34999 -185.34999 0.4695847 1.2047232 0.27834768 -0.074316796 -185.34999 0 356700 -185.34999 -185.34999 -0.06051485 -0.27606877 0.092818304 0.0017059185 -185.34999 0 356800 -185.34999 -185.34999 -0.003383342 -0.0041540699 -0.0045929196 -0.0014030366 -185.34999 0 356900 -185.34999 -185.34999 3.2609533e-08 -1.1157996e-06 -3.055246e-06 4.2688743e-06 -185.34999 0 357000 -185.34999 -185.34999 -7.3037204e-07 -2.5340973e-06 -2.3394488e-06 2.6824299e-06 -185.34999 0 357078 -185.34999 -185.34999 -4.1030999e-09 -5.9397433e-08 3.4428732e-08 1.26594e-08 -185.34999 0 Loop time of 9.80558 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.347797852 -185.349989042 -185.349989042 Force two-norm initial, final = 0.536594 1.70725e-09 Force max component initial, final = 0.496629 3.82831e-10 Final line search alpha, max atom move = 0.5 1.91416e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9571 | 7.9571 | 7.9571 | 0.0 | 81.15 Neigh | 1.1672 | 1.1672 | 1.1672 | 0.0 | 11.90 Comm | 0.17124 | 0.17124 | 0.17124 | 0.0 | 1.75 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.01 Other | | 0.5083 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22461 ave 22461 max 22461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22461 Ave neighs/atom = 193.629 Neighbor list builds = 200 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357078 -185.40996 -185.40996 -26.554852 36.177854 7.5341206 -123.37653 -185.40996 0 357100 -185.41176 -185.41176 -25.311815 -11.710002 -45.16919 -19.056253 -185.41176 0 357200 -185.4121 -185.4121 2.0758704 1.0699552 -0.033699192 5.1913551 -185.4121 0 357300 -185.41215 -185.41215 2.2469701 0.8965551 1.6928738 4.1514814 -185.41215 0 357400 -185.41216 -185.41216 0.50013075 0.25221223 0.3014883 0.94669172 -185.41216 0 357500 -185.41217 -185.41217 -0.065014488 -0.27446687 -0.061547879 0.14097128 -185.41217 0 357600 -185.41217 -185.41217 0.088055774 -0.11297966 0.15375105 0.22339593 -185.41217 0 357700 -185.41217 -185.41217 0.0006059036 0.00082163007 0.00048580838 0.00051027234 -185.41217 0 357800 -185.41217 -185.41217 0.00026702538 0.00029861877 0.00025327799 0.00024917937 -185.41217 0 357899 -185.41217 -185.41217 -7.3573739e-09 -3.5423944e-09 -1.6227186e-09 -1.6907009e-08 -185.41217 0 Loop time of 12.1094 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.409962885 -185.412168294 -185.412168294 Force two-norm initial, final = 0.544488 3.47619e-10 Force max component initial, final = 0.514858 8.69702e-11 Final line search alpha, max atom move = 0.5 4.34851e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3106 | 9.3106 | 9.3106 | 0.0 | 76.89 Neigh | 1.6318 | 1.6318 | 1.6318 | 0.0 | 13.48 Comm | 0.34073 | 0.34073 | 0.34073 | 0.0 | 2.81 Output | 0.02073 | 0.02073 | 0.02073 | 0.0 | 0.17 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.01 Other | | 0.8039 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 382 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357899 -185.46637 -185.46637 -18.272495 30.55336 12.491499 -97.862344 -185.46637 0 357900 -185.46648 -185.46648 11.822955 16.227148 10.410254 8.8314616 -185.46648 0 358000 -185.46797 -185.46797 -3.9239992 -4.7489132 -3.7046527 -3.3184316 -185.46797 0 358100 -185.46802 -185.46802 -1.9674117 -1.5024236 -0.65430681 -3.7455046 -185.46802 0 358200 -185.46804 -185.46804 -1.3705766 -0.84052377 -1.0242777 -2.2469282 -185.46804 0 358300 -185.46804 -185.46804 0.11396773 0.12112389 0.12835225 0.092427063 -185.46804 0 358400 -185.46804 -185.46804 -0.08972279 -0.12502808 0.054672341 -0.19881263 -185.46804 0 358500 -185.46804 -185.46804 0.11746355 0.11199449 -0.031621639 0.27201781 -185.46804 0 358600 -185.46804 -185.46804 -0.0031802024 -0.0015609662 -0.0035799388 -0.0043997021 -185.46804 0 358693 -185.46804 -185.46804 -1.6979922e-05 0.00012928267 -0.00023369745 5.3475009e-05 -185.46804 0 Loop time of 12.248 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.466371159 -185.468040398 -185.468040398 Force two-norm initial, final = 0.437822 1.32363e-06 Force max component initial, final = 0.40828 9.74803e-07 Final line search alpha, max atom move = 1 9.74803e-07 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0837 | 9.0837 | 9.0837 | 0.0 | 74.16 Neigh | 2.0966 | 2.0966 | 2.0966 | 0.0 | 17.12 Comm | 0.30082 | 0.30082 | 0.30082 | 0.0 | 2.46 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.01 Other | | 0.7649 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 475 Dangerous builds = 391 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358693 -185.51289 -185.51289 -14.990722 23.586051 8.5598995 -77.118118 -185.51289 0 358700 -185.51359 -185.51359 8.1137816 10.249894 0.49988171 13.591569 -185.51359 0 358800 -185.51399 -185.51399 -2.7049783 2.0630262 -3.5946495 -6.5833116 -185.51399 0 358900 -185.51403 -185.51403 -0.21952732 -0.075423093 -0.22439414 -0.35876472 -185.51403 0 359000 -185.51403 -185.51403 -0.16981534 -0.20431444 -0.16449534 -0.14063623 -185.51403 0 359100 -185.51403 -185.51403 -0.079785444 -0.17360443 -0.030753481 -0.034998421 -185.51403 0 359200 -185.51403 -185.51403 -0.056627472 -0.025281498 -0.071673382 -0.072927535 -185.51403 0 359300 -185.51403 -185.51403 -0.08799752 -0.048310796 -0.10034088 -0.11534088 -185.51403 0 359400 -185.51403 -185.51403 0.025580344 -0.062107789 0.18972337 -0.050874551 -185.51403 0 359500 -185.51403 -185.51403 -0.0035149709 -0.0038942861 -0.0040529468 -0.0025976797 -185.51403 0 359600 -185.51403 -185.51403 0.00029057082 0.0003655855 0.00022455284 0.00028157414 -185.51403 0 359653 -185.51403 -185.51403 6.3200062e-06 4.8615501e-06 4.0355854e-07 1.369491e-05 -185.51403 0 Loop time of 12.7039 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.512894504 -185.514034248 -185.514034248 Force two-norm initial, final = 0.344329 1.12146e-07 Force max component initial, final = 0.321667 5.71314e-08 Final line search alpha, max atom move = 1 5.71314e-08 Iterations, force evaluations = 960 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.982 | 10.982 | 10.982 | 0.0 | 86.44 Neigh | 0.60255 | 0.60255 | 0.60255 | 0.0 | 4.74 Comm | 0.35243 | 0.35243 | 0.35243 | 0.0 | 2.77 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.02236 | 0.02236 | 0.02236 | 0.0 | 0.18 Other | | 0.7447 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 150 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 : 359653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359653 -185.54688 -185.54688 -11.062962 5.5894987 19.094357 -57.872741 -185.54688 0 359700 -185.54745 -185.54745 -0.10841348 0.11200754 0.3227983 -0.76004628 -185.54745 0 359800 -185.54749 -185.54749 0.17196376 -0.12961164 0.12367602 0.52182691 -185.54749 0 359900 -185.5475 -185.5475 0.12228067 0.1817226 0.12578041 0.059339015 -185.5475 0 360000 -185.5475 -185.5475 -0.0029577911 -0.11161678 -0.15456594 0.25730935 -185.5475 0 360100 -185.5475 -185.5475 0.00047340245 0.0017412668 0.00023437855 -0.00055543802 -185.5475 0 360160 -185.5475 -185.5475 0.0020093476 0.0016895785 0.0043499232 -1.1458836e-05 -185.5475 0 Loop time of 6.99228 on 1 procs for 507 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 = -185.546884954 -185.547498067 -185.547498067 Force two-norm initial, final = 0.259403 1.94944e-05 Force max component initial, final = 0.24135 1.81369e-05 Final line search alpha, max atom move = 1 1.81369e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5734 | 5.5734 | 5.5734 | 0.0 | 79.71 Neigh | 0.69142 | 0.69142 | 0.69142 | 0.0 | 9.89 Comm | 0.16167 | 0.16167 | 0.16167 | 0.0 | 2.31 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.021365 | 0.021365 | 0.021365 | 0.0 | 0.31 Other | | 0.5443 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 144 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360160 -185.56623 -185.56623 -10.564976 -17.284696 18.870236 -33.280469 -185.56623 0 360200 -185.56642 -185.56642 1.7203417 3.0971976 -1.029906 3.0937334 -185.56642 0 360300 -185.56643 -185.56643 -0.55568535 -0.33602613 -0.81624227 -0.51478765 -185.56643 0 360400 -185.56643 -185.56643 -0.04693329 -0.082190284 -0.04814055 -0.010469038 -185.56643 0 360500 -185.56643 -185.56643 0.0037440728 0.032438517 -0.098287145 0.077080846 -185.56643 0 360545 -185.56643 -185.56643 0.00027763067 0.00063309825 -0.0014509763 0.0016507701 -185.56643 0 Loop time of 5.06103 on 1 procs for 385 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.566228617 -185.566433153 -185.566433153 Force two-norm initial, final = 0.177127 1.59087e-05 Force max component initial, final = 0.138773 6.88364e-06 Final line search alpha, max atom move = 1 6.88364e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4041 | 4.4041 | 4.4041 | 0.0 | 87.02 Neigh | 0.27473 | 0.27473 | 0.27473 | 0.0 | 5.43 Comm | 0.080048 | 0.080048 | 0.080048 | 0.0 | 1.58 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.02 Other | | 0.3012 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4696 ave 4696 max 4696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 360545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360545 -185.56993 -185.56993 2.5819014 -24.249426 36.299417 -4.3042865 -185.56993 0 360600 -185.56997 -185.56997 0.075063767 0.10343047 0.029455588 0.092305242 -185.56997 0 360700 -185.56997 -185.56997 -0.1046829 -0.34407759 -0.19815028 0.22817916 -185.56997 0 360800 -185.56997 -185.56997 0.0069105112 0.084275229 -0.02009834 -0.043445355 -185.56997 0 360900 -185.56997 -185.56997 0.155176 0.17447256 0.09224738 0.19880807 -185.56997 0 361000 -185.56997 -185.56997 9.9227333e-05 -0.0011326955 -0.00050822059 0.0019385981 -185.56997 0 361100 -185.56997 -185.56997 2.4542926e-05 2.7699149e-05 1.492453e-05 3.1005101e-05 -185.56997 0 361200 -185.56997 -185.56997 5.1469717e-07 5.2033083e-07 5.6489184e-07 4.5886884e-07 -185.56997 0 361300 -185.56997 -185.56997 -1.0642731e-08 -4.2539853e-09 -4.0970235e-08 1.3296028e-08 -185.56997 0 361339 -185.56997 -185.56997 -6.278586e-08 -6.9987001e-08 -6.1206025e-08 -5.7164554e-08 -185.56997 0 Loop time of 9.99904 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 = -185.569933827 -185.569971159 -185.569971159 Force two-norm initial, final = 0.18302 4.55518e-10 Force max component initial, final = 0.151347 2.9186e-10 Final line search alpha, max atom move = 1 2.9186e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1318 | 9.1318 | 9.1318 | 0.0 | 91.33 Neigh | 0.067629 | 0.067629 | 0.067629 | 0.0 | 0.68 Comm | 0.18397 | 0.18397 | 0.18397 | 0.0 | 1.84 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.022087 | 0.022087 | 0.022087 | 0.0 | 0.22 Other | | 0.5933 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361339 -185.55899 -185.55899 3.3960338 -39.949848 30.481302 19.656648 -185.55899 0 361400 -185.55909 -185.55909 0.11237013 -0.13344543 0.24789584 0.22265999 -185.55909 0 361500 -185.5591 -185.5591 -0.24171881 -0.14096003 -0.39099757 -0.19319883 -185.5591 0 361600 -185.5591 -185.5591 0.068476757 -0.0049230928 0.23141356 -0.021060202 -185.5591 0 361700 -185.5591 -185.5591 0.24319371 -0.86877281 1.1236027 0.47475119 -185.5591 0 361800 -185.5591 -185.5591 0.034466834 0.090524876 0.0052303248 0.0076453018 -185.5591 0 361900 -185.5591 -185.5591 0.0055542962 0.011290876 -0.018938636 0.024310649 -185.5591 0 362000 -185.5591 -185.5591 0.0019091319 0.0016492452 0.0076725778 -0.0035944272 -185.5591 0 362100 -185.5591 -185.5591 0.0009378223 0.0009337631 0.0010915068 0.00078819701 -185.5591 0 362200 -185.5591 -185.5591 -1.3555756e-05 1.116184e-05 -7.4453665e-06 -4.438374e-05 -185.5591 0 362300 -185.5591 -185.5591 -7.3819824e-06 -8.0059624e-06 -5.0437571e-06 -9.0962277e-06 -185.5591 0 362340 -185.5591 -185.5591 -6.3588224e-06 1.7219255e-06 -2.8966043e-06 -1.7901788e-05 -185.5591 0 Loop time of 12.578 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.55898567 -185.559097535 -185.559097535 Force two-norm initial, final = 0.225638 7.64134e-08 Force max component initial, final = 0.166571 7.46376e-08 Final line search alpha, max atom move = 1 7.46376e-08 Iterations, force evaluations = 1001 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.293 | 11.293 | 11.293 | 0.0 | 89.78 Neigh | 0.071683 | 0.071683 | 0.071683 | 0.0 | 0.57 Comm | 0.34608 | 0.34608 | 0.34608 | 0.0 | 2.75 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0020082 | 0.0020082 | 0.0020082 | 0.0 | 0.02 Other | | 0.8652 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 25 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 : 362340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362340 -185.53617 -185.53617 3.3961302 -57.660536 31.805745 36.043182 -185.53617 0 362400 -185.53647 -185.53647 1.0780909 1.5321987 0.95044988 0.75162413 -185.53647 0 362500 -185.53648 -185.53648 0.29157621 0.95452358 0.18742338 -0.26721835 -185.53648 0 362600 -185.53648 -185.53648 0.019370717 -0.086148264 -0.034426598 0.17868701 -185.53648 0 362700 -185.53648 -185.53648 -0.05735412 -0.47633453 0.060841748 0.24343042 -185.53648 0 362800 -185.53648 -185.53648 0.0031996872 0.0062502909 0.0075548672 -0.0042060964 -185.53648 0 362900 -185.53648 -185.53648 0.0018425099 0.004046469 0.00080824039 0.00067282046 -185.53648 0 363000 -185.53648 -185.53648 1.9577185e-05 1.526258e-05 1.8157915e-05 2.531106e-05 -185.53648 0 363100 -185.53648 -185.53648 1.3790581e-07 2.0195155e-07 1.0423684e-07 1.0752903e-07 -185.53648 0 363200 -185.53648 -185.53648 -2.467665e-10 -3.9289308e-09 -6.1607861e-10 3.8047099e-09 -185.53648 0 363229 -185.53648 -185.53648 1.2433388e-08 1.2444564e-08 1.2071149e-08 1.2784451e-08 -185.53648 0 Loop time of 11.3475 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 = -185.536172866 -185.536480644 -185.536480644 Force two-norm initial, final = 0.314666 9.06177e-11 Force max component initial, final = 0.240423 5.32999e-11 Final line search alpha, max atom move = 1 5.32999e-11 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.247 | 10.247 | 10.247 | 0.0 | 90.30 Neigh | 0.14005 | 0.14005 | 0.14005 | 0.0 | 1.23 Comm | 0.19946 | 0.19946 | 0.19946 | 0.0 | 1.76 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 0.02 Other | | 0.759 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 363229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363229 -185.50798 -185.50798 9.8240688 -0.95972275 -18.323993 48.755922 -185.50798 0 363300 -185.50837 -185.50837 -0.2134632 -3.1019549 -0.017113524 2.4786788 -185.50837 0 363400 -185.50838 -185.50838 0.48764956 0.63432711 0.20454331 0.62407827 -185.50838 0 363500 -185.50838 -185.50838 0.13729996 0.16577178 0.2582213 -0.012093186 -185.50838 0 363600 -185.50838 -185.50838 0.073814638 0.3168255 0.067059024 -0.16244061 -185.50838 0 363700 -185.50838 -185.50838 0.00018184664 0.00049072738 0.00074317345 -0.00068836091 -185.50838 0 363800 -185.50838 -185.50838 4.772404e-05 7.4294922e-06 4.9912107e-05 8.5830521e-05 -185.50838 0 363900 -185.50838 -185.50838 7.635523e-07 -6.5355703e-06 2.2091413e-06 6.6170859e-06 -185.50838 0 364000 -185.50838 -185.50838 -2.9830205e-08 -5.3744814e-08 -2.7022808e-08 -8.7229919e-09 -185.50838 0 364100 -185.50838 -185.50838 4.0895156e-11 1.4266681e-09 -2.0319658e-10 -1.100786e-09 -185.50838 0 364138 -185.50838 -185.50838 -4.4486024e-11 2.2979066e-12 -2.1380616e-10 7.8050178e-11 -185.50838 0 Loop time of 11.6475 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 = -185.507982579 -185.508381029 -185.508381029 Force two-norm initial, final = 0.220711 1.63536e-12 Force max component initial, final = 0.2033 8.91692e-13 Final line search alpha, max atom move = 1 8.91692e-13 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.157 | 10.157 | 10.157 | 0.0 | 87.20 Neigh | 0.36125 | 0.36125 | 0.36125 | 0.0 | 3.10 Comm | 0.32358 | 0.32358 | 0.32358 | 0.0 | 2.78 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 0.02 Other | | 0.8035 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364138 -185.47255 -185.47255 7.7749249 -62.552932 26.854745 59.022962 -185.47255 0 364200 -185.4732 -185.4732 0.70134431 1.0768819 1.0042202 0.022930761 -185.4732 0 364300 -185.47322 -185.47322 1.4382885 0.79043798 1.0075189 2.5169085 -185.47322 0 364400 -185.47323 -185.47323 0.96643451 0.59620176 0.6314327 1.6716691 -185.47323 0 364500 -185.47323 -185.47323 -0.15558237 -0.20591686 -0.15658002 -0.10425024 -185.47323 0 364600 -185.47323 -185.47323 0.0035399354 0.0034126799 0.0029318814 0.0042752449 -185.47323 0 364700 -185.47323 -185.47323 -0.00046312147 -0.0023244939 6.1304256e-05 0.00087382524 -185.47323 0 364770 -185.47323 -185.47323 -0.0012985505 0.0003026579 -0.0020513522 -0.0021469571 -185.47323 0 Loop time of 9.20942 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.472552442 -185.473229728 -185.473229728 Force two-norm initial, final = 0.379096 1.24689e-05 Force max component initial, final = 0.260854 8.95161e-06 Final line search alpha, max atom move = 1 8.95161e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0697 | 7.0697 | 7.0697 | 0.0 | 76.77 Neigh | 1.3177 | 1.3177 | 1.3177 | 0.0 | 14.31 Comm | 0.25034 | 0.25034 | 0.25034 | 0.0 | 2.72 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.23 Other | | 0.5499 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 284 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364770 -185.43388 -185.43388 13.140187 -55.926067 25.693291 69.653337 -185.43388 0 364800 -185.43463 -185.43463 -0.16821198 0.11114802 0.023066562 -0.63885054 -185.43463 0 364900 -185.43471 -185.43471 -0.1393757 -0.82755365 0.18267285 0.22675369 -185.43471 0 365000 -185.43471 -185.43471 -0.0033566045 -0.20226341 0.43903482 -0.24684121 -185.43471 0 365100 -185.43471 -185.43471 0.00043336224 0.00037313259 0.00024653146 0.00068042267 -185.43471 0 365200 -185.43471 -185.43471 2.3619782e-06 1.5511034e-07 4.7177879e-06 2.2130365e-06 -185.43471 0 365236 -185.43471 -185.43471 8.1260789e-08 7.285283e-07 7.174506e-07 -1.2021965e-06 -185.43471 0 Loop time of 6.1226 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.433883983 -185.434714291 -185.434714291 Force two-norm initial, final = 0.39167 8.24384e-09 Force max component initial, final = 0.290485 5.01295e-09 Final line search alpha, max atom move = 1 5.01295e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.17 | 5.17 | 5.17 | 0.0 | 84.44 Neigh | 0.42691 | 0.42691 | 0.42691 | 0.0 | 6.97 Comm | 0.18278 | 0.18278 | 0.18278 | 0.0 | 2.99 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.021307 | 0.021307 | 0.021307 | 0.0 | 0.35 Other | | 0.3214 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 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 : 365236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365236 -185.3951 -185.3951 15.535735 -48.405149 24.389505 70.62285 -185.3951 0 365300 -185.39586 -185.39586 0.92169955 -0.50621226 -0.57578789 3.8470988 -185.39586 0 365400 -185.3959 -185.3959 2.7568784 1.8162645 1.9804023 4.4739684 -185.3959 0 365500 -185.39591 -185.39591 1.5056038 0.84655115 0.98357528 2.6866849 -185.39591 0 365600 -185.39592 -185.39592 -0.81308861 0.44934221 -1.0560662 -1.8325418 -185.39592 0 365700 -185.39592 -185.39592 0.013309041 0.022561258 0.029457292 -0.012091428 -185.39592 0 365800 -185.39592 -185.39592 -0.0029579634 -0.0050293543 6.1138991e-06 -0.0038506497 -185.39592 0 365900 -185.39592 -185.39592 -0.0019260213 -0.0019570307 -0.0007244874 -0.0030965459 -185.39592 0 366000 -185.39592 -185.39592 2.3698473e-05 2.790116e-05 2.3784128e-05 1.941013e-05 -185.39592 0 366099 -185.39592 -185.39592 -1.4937516e-08 -1.0506169e-08 2.6905842e-08 -6.1212223e-08 -185.39592 0 Loop time of 12.8794 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 = -185.395104636 -185.39592302 -185.39592302 Force two-norm initial, final = 0.375546 2.82767e-10 Force max component initial, final = 0.294564 2.55283e-10 Final line search alpha, max atom move = 1 2.55283e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.199 | 10.199 | 10.199 | 0.0 | 79.19 Neigh | 1.5466 | 1.5466 | 1.5466 | 0.0 | 12.01 Comm | 0.42698 | 0.42698 | 0.42698 | 0.0 | 3.32 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.01 Other | | 0.7047 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 421 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366099 -185.35956 -185.35956 18.645176 -35.350958 21.68553 69.600955 -185.35956 0 366100 -185.35962 -185.35962 -14.112085 -19.615836 -6.5558246 -16.164595 -185.35962 0 366200 -185.36024 -185.36024 -3.6906693 -2.2501387 -5.9439937 -2.8778754 -185.36024 0 366300 -185.36027 -185.36027 0.7480832 0.13612301 -0.090521372 2.198648 -185.36027 0 366400 -185.36028 -185.36028 0.67743441 -0.31726426 0.23017541 2.1193921 -185.36028 0 366500 -185.36028 -185.36028 -0.091160895 -0.65480202 0.079640305 0.30167903 -185.36028 0 366600 -185.36028 -185.36028 0.02652802 -0.015590931 0.027746283 0.067428708 -185.36028 0 366700 -185.36028 -185.36028 0.014198126 0.017652483 0.013528278 0.011413617 -185.36028 0 366800 -185.36028 -185.36028 0.00082920322 0.0013204879 -0.00037392251 0.0015410442 -185.36028 0 366900 -185.36028 -185.36028 9.9503035e-05 -9.0115899e-05 0.00047766849 -8.904349e-05 -185.36028 0 366906 -185.36028 -185.36028 -6.51014e-06 -5.4389319e-06 1.5037732e-06 -1.5595261e-05 -185.36028 0 Loop time of 12.0613 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.359558598 -185.36028331 -185.36028331 Force two-norm initial, final = 0.341999 1.01831e-06 Force max component initial, final = 0.290344 2.16888e-07 Final line search alpha, max atom move = 0.5 1.08444e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4679 | 9.4679 | 9.4679 | 0.0 | 78.50 Neigh | 1.668 | 1.668 | 1.668 | 0.0 | 13.83 Comm | 0.30036 | 0.30036 | 0.30036 | 0.0 | 2.49 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 0.01 Other | | 0.6231 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 392 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366906 -185.33005 -185.33005 8.4410641 -44.113981 15.505411 53.931763 -185.33005 0 367000 -185.33052 -185.33052 0.37401887 1.3473733 0.26164961 -0.48696629 -185.33052 0 367100 -185.33053 -185.33053 0.091307313 -0.0082907018 -0.05148368 0.33369632 -185.33053 0 367200 -185.33053 -185.33053 -0.1352351 -0.075444216 0.027611023 -0.35787211 -185.33053 0 367300 -185.33053 -185.33053 -0.047613757 -0.062955778 0.012628859 -0.092514352 -185.33053 0 367400 -185.33053 -185.33053 0.066015093 0.19161902 0.00020945598 0.0062168059 -185.33053 0 367500 -185.33053 -185.33053 0.0039057034 0.067335825 0.0066420263 -0.062260741 -185.33053 0 367600 -185.33053 -185.33053 0.0078843542 0.0059131431 0.028238187 -0.010498267 -185.33053 0 367700 -185.33053 -185.33053 -7.4054442e-05 0.0011565724 -0.0006547276 -0.00072400815 -185.33053 0 367775 -185.33053 -185.33053 7.8117573e-06 7.4615868e-06 1.4424654e-06 1.453122e-05 -185.33053 0 Loop time of 11.4394 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.33005419 -185.330531443 -185.330531443 Force two-norm initial, final = 0.300823 7.87911e-08 Force max component initial, final = 0.225018 6.06211e-08 Final line search alpha, max atom move = 1 6.06211e-08 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9614 | 9.9614 | 9.9614 | 0.0 | 87.08 Neigh | 0.41888 | 0.41888 | 0.41888 | 0.0 | 3.66 Comm | 0.24307 | 0.24307 | 0.24307 | 0.0 | 2.12 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.018161 | 0.018161 | 0.018161 | 0.0 | 0.16 Other | | 0.7976 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 367775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367775 -185.30854 -185.30854 9.5452486 -31.246203 15.3966 44.485349 -185.30854 0 367800 -185.30879 -185.30879 0.70895643 0.020626585 -0.19233588 2.2985786 -185.30879 0 367900 -185.30882 -185.30882 -1.1571921 -2.6078136 -1.9698465 1.1060838 -185.30882 0 368000 -185.30883 -185.30883 -0.65053312 -1.0810635 -1.3636172 0.49308125 -185.30883 0 368100 -185.30883 -185.30883 -0.76018171 -0.32099834 -0.31789814 -1.6416487 -185.30883 0 368200 -185.30883 -185.30883 -0.0006828398 -0.31393517 0.16152928 0.15035737 -185.30883 0 368300 -185.30883 -185.30883 -0.00035460532 -0.037499118 -0.14329205 0.17972736 -185.30883 0 368400 -185.30883 -185.30883 0.041899899 0.029005412 0.0059705827 0.090723704 -185.30883 0 368500 -185.30883 -185.30883 -0.0027443055 -0.0041528191 -0.0038344936 -0.00024560397 -185.30883 0 368555 -185.30883 -185.30883 -0.00064681694 -0.0008018008 -0.0019931429 0.00085449289 -185.30883 0 Loop time of 11.1216 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.308542594 -185.308832423 -185.308832423 Force two-norm initial, final = 0.237934 9.8265e-06 Force max component initial, final = 0.185621 8.31663e-06 Final line search alpha, max atom move = 1 8.31663e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5687 | 8.5687 | 8.5687 | 0.0 | 77.05 Neigh | 1.2224 | 1.2224 | 1.2224 | 0.0 | 10.99 Comm | 0.49893 | 0.49893 | 0.49893 | 0.0 | 4.49 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.01 Other | | 0.8297 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 280 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368555 -185.29598 -185.29598 16.472609 -7.3013069 13.000784 43.71835 -185.29598 0 368600 -185.29614 -185.29614 -0.42876378 0.52615793 -2.7842394 0.97179008 -185.29614 0 368700 -185.29616 -185.29616 -0.53268458 -1.1597179 -0.67841729 0.2400814 -185.29616 0 368800 -185.29616 -185.29616 -0.011437294 -0.004941094 0.18235735 -0.21172814 -185.29616 0 368900 -185.29616 -185.29616 -0.20495799 -0.24482034 -0.14658142 -0.22347219 -185.29616 0 369000 -185.29616 -185.29616 0.016968458 0.0051630256 0.0046210459 0.041121302 -185.29616 0 369100 -185.29616 -185.29616 0.028179696 0.089286913 -0.0099724853 0.0052246593 -185.29616 0 369200 -185.29616 -185.29616 0.0092064086 0.00069579531 0.024960416 0.0019630146 -185.29616 0 369274 -185.29616 -185.29616 0.00031340066 0.0058898529 -0.0028834673 -0.0020661837 -185.29616 0 Loop time of 9.29554 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.2959809 -185.29615829 -185.29615829 Force two-norm initial, final = 0.194008 4.08588e-05 Force max component initial, final = 0.182437 2.45832e-05 Final line search alpha, max atom move = 1 2.45832e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.945 | 7.945 | 7.945 | 0.0 | 85.47 Neigh | 0.46092 | 0.46092 | 0.46092 | 0.0 | 4.96 Comm | 0.23197 | 0.23197 | 0.23197 | 0.0 | 2.50 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.021891 | 0.021891 | 0.021891 | 0.0 | 0.24 Other | | 0.6354 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 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 : 369274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369274 -185.29304 -185.29304 6.9306492 6.3934555 2.1479478 12.250544 -185.29304 0 369300 -185.29307 -185.29307 0.21215135 -0.0088835712 0.067433841 0.57790379 -185.29307 0 369400 -185.29307 -185.29307 -0.60427545 -0.52920614 -0.36073363 -0.92288659 -185.29307 0 369500 -185.29307 -185.29307 0.072798077 0.00067707872 0.037912208 0.17980494 -185.29307 0 369600 -185.29307 -185.29307 0.021980985 -0.025530153 -0.01965173 0.11112484 -185.29307 0 369700 -185.29307 -185.29307 -0.004371065 -0.031395573 -0.009058471 0.027340849 -185.29307 0 369800 -185.29307 -185.29307 0.00013180908 -0.00058493537 -0.00098421966 0.0019645823 -185.29307 0 369831 -185.29307 -185.29307 0.00011091259 0.00051467913 0.00015971856 -0.00034165993 -185.29307 0 Loop time of 7.18152 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.293044698 -185.293071287 -185.293071287 Force two-norm initial, final = 0.0590086 4.32802e-06 Force max component initial, final = 0.0511292 2.14814e-06 Final line search alpha, max atom move = 1 2.14814e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4094 | 6.4094 | 6.4094 | 0.0 | 89.25 Neigh | 0.22929 | 0.22929 | 0.22929 | 0.0 | 3.19 Comm | 0.1658 | 0.1658 | 0.1658 | 0.0 | 2.31 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021529 | 0.021529 | 0.021529 | 0.0 | 0.30 Other | | 0.3553 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 44 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 : 369831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369831 -185.29913 -185.29913 -0.22664649 -1.0811155 -3.1483228 3.5494988 -185.29913 0 369900 -185.29915 -185.29915 -0.076525251 0.0088021485 0.46616456 -0.70454246 -185.29915 0 370000 -185.29916 -185.29916 0.12016753 -0.086038382 0.083325939 0.36321504 -185.29916 0 370100 -185.29916 -185.29916 -0.17450213 -0.12531674 -0.17570657 -0.22248307 -185.29916 0 370200 -185.29916 -185.29916 0.073230698 0.17331216 0.39633132 -0.34995139 -185.29916 0 370300 -185.29916 -185.29916 0.026503735 -0.076860447 0.057450393 0.098921259 -185.29916 0 370400 -185.29916 -185.29916 0.0113319 0.0093070614 0.01721161 0.0074770286 -185.29916 0 370500 -185.29916 -185.29916 0.0010697299 0.0061890414 0.0016073722 -0.0045872239 -185.29916 0 370600 -185.29916 -185.29916 0.0016327954 0.002518955 0.0011339498 0.0012454813 -185.29916 0 370700 -185.29916 -185.29916 -0.00041263198 -0.00060257468 -0.00027765619 -0.00035766507 -185.29916 0 370800 -185.29916 -185.29916 0.00029268047 0.00072188413 0.00054865266 -0.00039249538 -185.29916 0 370849 -185.29916 -185.29916 0.00010123117 -8.2335819e-05 5.3309351e-05 0.00033271999 -185.29916 0 Loop time of 13.0521 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 = -185.299131288 -185.299162118 -185.299162118 Force two-norm initial, final = 0.0223521 1.54821e-06 Force max component initial, final = 0.0148152 1.3887e-06 Final line search alpha, max atom move = 1 1.3887e-06 Iterations, force evaluations = 1018 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.601 | 11.601 | 11.601 | 0.0 | 88.88 Neigh | 0.28375 | 0.28375 | 0.28375 | 0.0 | 2.17 Comm | 0.27614 | 0.27614 | 0.27614 | 0.0 | 2.12 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0020533 | 0.0020533 | 0.0020533 | 0.0 | 0.02 Other | | 0.8889 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 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 : 370849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370849 -185.31398 -185.31398 -9.2611245 12.070583 -9.9685148 -29.885442 -185.31398 0 370900 -185.31411 -185.31411 0.96135253 3.6407699 0.67831625 -1.4350286 -185.31411 0 371000 -185.31411 -185.31411 0.37664329 -0.008058233 0.30853772 0.82945039 -185.31411 0 371100 -185.31412 -185.31412 0.080683515 -0.2026271 0.11158194 0.3330957 -185.31412 0 371200 -185.31412 -185.31412 0.065744224 0.1494663 0.131442 -0.08367563 -185.31412 0 371300 -185.31412 -185.31412 0.0026133664 0.0034346683 0.0039610446 0.00044438617 -185.31412 0 371400 -185.31412 -185.31412 0.00027624048 0.0013480111 0.00023021026 -0.00074949995 -185.31412 0 371500 -185.31412 -185.31412 4.9682653e-06 6.0937232e-06 5.2019553e-06 3.6091174e-06 -185.31412 0 371567 -185.31412 -185.31412 -4.5652868e-09 -3.0078102e-08 2.8636374e-08 -1.2254132e-08 -185.31412 0 Loop time of 9.17192 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.313980147 -185.314117776 -185.314117776 Force two-norm initial, final = 0.142529 7.98761e-09 Force max component initial, final = 0.124738 1.95108e-09 Final line search alpha, max atom move = 0.5 9.75539e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1971 | 8.1971 | 8.1971 | 0.0 | 89.37 Neigh | 0.13046 | 0.13046 | 0.13046 | 0.0 | 1.42 Comm | 0.19838 | 0.19838 | 0.19838 | 0.0 | 2.16 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.021946 | 0.021946 | 0.021946 | 0.0 | 0.24 Other | | 0.6238 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371567 -185.33712 -185.33712 -7.9946502 33.883187 -14.211157 -43.655981 -185.33712 0 371600 -185.33742 -185.33742 0.84203193 8.1640037 -4.9942497 -0.64365816 -185.33742 0 371700 -185.33745 -185.33745 -0.13157807 1.74368 -0.54422409 -1.5941902 -185.33745 0 371800 -185.33746 -185.33746 -0.087504263 0.053846795 -0.080082096 -0.23627749 -185.33746 0 371900 -185.33746 -185.33746 0.26470471 0.15520093 0.25841921 0.38049399 -185.33746 0 372000 -185.33746 -185.33746 0.033834053 0.080342432 5.874406e-05 0.021100984 -185.33746 0 372100 -185.33746 -185.33746 0.023301321 0.015455076 0.033120805 0.021328083 -185.33746 0 372200 -185.33746 -185.33746 0.025670416 0.032482847 0.025877799 0.018650602 -185.33746 0 372300 -185.33746 -185.33746 0.017550855 0.034843983 0.013880675 0.0039279061 -185.33746 0 372400 -185.33746 -185.33746 -0.014777997 -0.037599659 0.024897743 -0.031632074 -185.33746 0 372500 -185.33746 -185.33746 -0.0018225613 -0.0075972409 -0.018232967 0.020362524 -185.33746 0 372600 -185.33746 -185.33746 0.0041209431 0.017241078 -0.0017625558 -0.0031156931 -185.33746 0 372700 -185.33746 -185.33746 0.002457157 0.0022370235 0.0030072486 0.0021271987 -185.33746 0 372800 -185.33746 -185.33746 1.5062011e-05 1.869421e-05 9.5449524e-06 1.6946872e-05 -185.33746 0 372892 -185.33746 -185.33746 1.0327377e-07 1.8131059e-07 2.1007289e-07 -8.1562183e-08 -185.33746 0 Loop time of 17.1328 on 1 procs for 1325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.337118274 -185.337463304 -185.337463304 Force two-norm initial, final = 0.240351 1.23382e-09 Force max component initial, final = 0.182198 8.76692e-10 Final line search alpha, max atom move = 1 8.76692e-10 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.155 | 15.155 | 15.155 | 0.0 | 88.46 Neigh | 0.43971 | 0.43971 | 0.43971 | 0.0 | 2.57 Comm | 0.57656 | 0.57656 | 0.57656 | 0.0 | 3.37 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0026817 | 0.0026817 | 0.0026817 | 0.0 | 0.02 Other | | 0.958 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 111 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 : 372892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372892 -185.36788 -185.36788 -4.5329943 42.04388 -16.182353 -39.46051 -185.36788 0 372900 -185.36817 -185.36817 -6.4251307 -1.2329791 -13.35338 -4.6890328 -185.36817 0 373000 -185.36828 -185.36828 -2.5085577 -4.5062969 -3.2098722 0.19049607 -185.36828 0 373100 -185.3683 -185.3683 0.42870758 0.41160013 0.1721624 0.70236022 -185.3683 0 373200 -185.3683 -185.3683 0.37995661 -0.036008416 0.57970948 0.59616875 -185.3683 0 373300 -185.3683 -185.3683 0.01495843 -0.0066376537 -0.0059833996 0.057496342 -185.3683 0 373400 -185.3683 -185.3683 -0.0005052752 -0.0017490481 -0.018015459 0.018248682 -185.3683 0 373500 -185.3683 -185.3683 -0.0018671062 -0.0058935877 -0.002859393 0.0031516621 -185.3683 0 373600 -185.3683 -185.3683 -0.0023625765 0.0016699999 -0.00039132484 -0.0083664045 -185.3683 0 373700 -185.3683 -185.3683 -0.0012344948 -0.0020477867 -0.0045032211 0.0028475233 -185.3683 0 373800 -185.3683 -185.3683 0.00086364761 0.0012014237 0.00076173897 0.00062778017 -185.3683 0 373816 -185.3683 -185.3683 -0.001907074 -0.00031087867 -0.0018174715 -0.0035928718 -185.3683 0 Loop time of 12.5919 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 = -185.367875762 -185.368304052 -185.368304052 Force two-norm initial, final = 0.253301 1.7147e-05 Force max component initial, final = 0.175447 1.49943e-05 Final line search alpha, max atom move = 1 1.49943e-05 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.346 | 10.346 | 10.346 | 0.0 | 82.16 Neigh | 1.2393 | 1.2393 | 1.2393 | 0.0 | 9.84 Comm | 0.27671 | 0.27671 | 0.27671 | 0.0 | 2.20 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.18 Other | | 0.7073 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 209 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 : 373816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373816 -185.40368 -185.40368 -12.249931 39.677065 -21.89901 -54.527848 -185.40368 0 373900 -185.40435 -185.40435 -0.00184884 -1.5805546 0.51150754 1.0635006 -185.40435 0 374000 -185.40438 -185.40438 0.55481507 0.67765408 0.77214895 0.2146422 -185.40438 0 374100 -185.40438 -185.40438 -0.0095664453 -0.12356414 0.075374657 0.01949015 -185.40438 0 374200 -185.40438 -185.40438 0.0087350147 0.063194905 -0.014799348 -0.022190513 -185.40438 0 374300 -185.40438 -185.40438 0.0033910425 -0.0082076032 0.017713767 0.00066696408 -185.40438 0 374400 -185.40438 -185.40438 -0.0032539832 -0.0025928118 -0.0028728958 -0.0042962421 -185.40438 0 374500 -185.40438 -185.40438 0.012076611 0.023602196 0.003945132 0.0086825053 -185.40438 0 374600 -185.40438 -185.40438 1.0629377e-05 4.7288128e-05 6.1419142e-05 -7.6819138e-05 -185.40438 0 374700 -185.40438 -185.40438 -2.0284117e-09 5.5374222e-07 -9.1840825e-08 -4.6798663e-07 -185.40438 0 374800 -185.40438 -185.40438 -1.3088944e-07 -1.4213045e-07 -1.6081352e-07 -8.9724356e-08 -185.40438 0 374900 -185.40438 -185.40438 -1.5822354e-09 1.3082042e-11 -2.8628831e-09 -1.8969051e-09 -185.40438 0 374941 -185.40438 -185.40438 -8.2504564e-11 -2.2248094e-10 -2.9670598e-10 2.7167323e-10 -185.40438 0 Loop time of 14.7831 on 1 procs for 1125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.403684256 -185.404380688 -185.404380688 Force two-norm initial, final = 0.299933 3.32466e-12 Force max component initial, final = 0.227521 1.23797e-12 Final line search alpha, max atom move = 1 1.23797e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 85.57 Neigh | 0.5144 | 0.5144 | 0.5144 | 0.0 | 3.48 Comm | 0.54022 | 0.54022 | 0.54022 | 0.0 | 3.65 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.079919 | 0.079919 | 0.079919 | 0.0 | 0.54 Other | | 0.998 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 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 : 374941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374941 -185.44255 -185.44255 -7.0414093 55.149772 -22.842975 -53.431025 -185.44255 0 375000 -185.44322 -185.44322 4.2721905 -0.2124377 7.0051592 6.02385 -185.44322 0 375100 -185.44329 -185.44329 -0.99952531 -1.1648178 -1.0879768 -0.7457813 -185.44329 0 375200 -185.4433 -185.4433 1.1477363 0.51942622 1.4612748 1.462508 -185.4433 0 375300 -185.4433 -185.4433 0.63986726 0.56121039 0.73426435 0.62412702 -185.4433 0 375400 -185.4433 -185.4433 -0.038919157 -0.064411573 -0.096155459 0.043809559 -185.4433 0 375500 -185.4433 -185.4433 -0.0056857832 -0.0055290019 -0.00067694838 -0.010851399 -185.4433 0 375600 -185.4433 -185.4433 0.00099078477 0.00051072212 0.0016056768 0.00085595537 -185.4433 0 375700 -185.4433 -185.4433 1.6539208e-05 3.4756421e-05 0.0001449597 -0.00013009849 -185.4433 0 375752 -185.4433 -185.4433 1.6910198e-06 1.9025147e-06 2.0142911e-06 1.1562537e-06 -185.4433 0 Loop time of 11.0086 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.442548884 -185.443300653 -185.443300653 Force two-norm initial, final = 0.338294 1.72479e-08 Force max component initial, final = 0.230077 8.4038e-09 Final line search alpha, max atom move = 1 8.4038e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2715 | 9.2715 | 9.2715 | 0.0 | 84.22 Neigh | 0.68395 | 0.68395 | 0.68395 | 0.0 | 6.21 Comm | 0.31472 | 0.31472 | 0.31472 | 0.0 | 2.86 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0016503 | 0.0016503 | 0.0016503 | 0.0 | 0.01 Other | | 0.7365 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 168 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 : 375752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375752 -185.48083 -185.48083 -12.711082 53.669408 -25.231542 -66.571111 -185.48083 0 375800 -185.48157 -185.48157 -6.0916945 -3.0890175 -1.811655 -13.374411 -185.48157 0 375900 -185.48163 -185.48163 -1.8178707 -1.1566652 -1.3286117 -2.9683351 -185.48163 0 376000 -185.48167 -185.48167 0.2556348 0.23523713 0.63026059 -0.098593314 -185.48167 0 376100 -185.48167 -185.48167 -0.22983194 -0.51174267 0.13438141 -0.31213455 -185.48167 0 376200 -185.48167 -185.48167 -0.12649971 -0.22951644 0.15710231 -0.30708501 -185.48167 0 376300 -185.48167 -185.48167 0.05941934 0.099694754 0.041035081 0.037528185 -185.48167 0 376400 -185.48167 -185.48167 0.027915824 -0.011899392 0.044785376 0.050861487 -185.48167 0 376500 -185.48167 -185.48167 0.009229197 0.013202913 0.017212638 -0.0027279597 -185.48167 0 376600 -185.48167 -185.48167 0.0035951871 0.0061631732 -0.024492436 0.029114824 -185.48167 0 376700 -185.48167 -185.48167 -0.0013477697 0.0089720738 -0.003577816 -0.0094375667 -185.48167 0 376800 -185.48167 -185.48167 -8.5538085e-05 0.0003331501 0.00017964698 -0.00076941133 -185.48167 0 376865 -185.48167 -185.48167 3.3534802e-06 2.1438473e-06 2.553174e-06 5.3634193e-06 -185.48167 0 Loop time of 15.3024 on 1 procs for 1113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.480827208 -185.481667585 -185.481667585 Force two-norm initial, final = 0.37567 8.86732e-08 Force max component initial, final = 0.277689 2.23758e-08 Final line search alpha, max atom move = 0.5 1.11879e-08 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.646 | 12.646 | 12.646 | 0.0 | 82.64 Neigh | 1.2673 | 1.2673 | 1.2673 | 0.0 | 8.28 Comm | 0.58506 | 0.58506 | 0.58506 | 0.0 | 3.82 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0022216 | 0.0022216 | 0.0022216 | 0.0 | 0.01 Other | | 0.801 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 281 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376865 -185.51521 -185.51521 -11.153953 52.625887 -26.462929 -59.624817 -185.51521 0 376900 -185.51578 -185.51578 -1.5335969 -2.8785158 -3.7633522 2.0410771 -185.51578 0 377000 -185.51584 -185.51584 0.94731874 0.025599585 0.23861318 2.5777435 -185.51584 0 377100 -185.51585 -185.51585 1.6281641 0.97386122 1.0098156 2.9008155 -185.51585 0 377200 -185.51586 -185.51586 0.62565354 0.38865817 0.30911389 1.1791885 -185.51586 0 377300 -185.51586 -185.51586 -0.28145358 -0.67188902 -0.046084324 -0.12638739 -185.51586 0 377400 -185.51586 -185.51586 -0.052513392 -0.087656059 0.1464409 -0.21632502 -185.51586 0 377500 -185.51586 -185.51586 -0.0049467334 0.00087890615 -0.0034315507 -0.012287556 -185.51586 0 377600 -185.51586 -185.51586 -0.029974753 -0.024440148 -0.02826638 -0.037217731 -185.51586 0 377700 -185.51586 -185.51586 -4.8657999e-05 -6.2303628e-05 -5.2799971e-05 -3.0870399e-05 -185.51586 0 377767 -185.51586 -185.51586 4.6529598e-06 -5.174199e-06 1.3336753e-05 5.7963257e-06 -185.51586 0 Loop time of 13.205 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.51520523 -185.515864266 -185.515864266 Force two-norm initial, final = 0.352839 8.90649e-08 Force max component initial, final = 0.248671 5.56271e-08 Final line search alpha, max atom move = 1 5.56271e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.129 | 10.129 | 10.129 | 0.0 | 76.71 Neigh | 1.8552 | 1.8552 | 1.8552 | 0.0 | 14.05 Comm | 0.41858 | 0.41858 | 0.41858 | 0.0 | 3.17 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 0.01 Other | | 0.7997 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 Neighbor list builds = 388 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377767 -185.54178 -185.54178 -14.563085 44.607346 -27.943271 -60.353329 -185.54178 0 377800 -185.54222 -185.54222 6.3120495 11.84514 1.4465665 5.6444419 -185.54222 0 377900 -185.54227 -185.54227 0.81776242 -0.84120606 1.745815 1.5486783 -185.54227 0 378000 -185.5423 -185.5423 0.012508531 -0.051538384 -0.1419553 0.23101928 -185.5423 0 378100 -185.5423 -185.5423 -0.045994048 0.04248558 -0.032975942 -0.14749178 -185.5423 0 378200 -185.5423 -185.5423 0.19308279 0.25481919 0.052912228 0.27151696 -185.5423 0 378300 -185.5423 -185.5423 -0.033874213 0.072110821 -0.044451005 -0.12928246 -185.5423 0 378400 -185.5423 -185.5423 0.067540731 0.067913002 0.059161495 0.075547697 -185.5423 0 378500 -185.5423 -185.5423 0.00082922686 -0.045395255 0.027714262 0.020168673 -185.5423 0 378600 -185.5423 -185.5423 0.00069910189 0.00029050734 0.00099322067 0.00081357767 -185.5423 0 378625 -185.5423 -185.5423 1.6173382e-05 -0.00070070571 0.00064013547 0.00010909038 -185.5423 0 Loop time of 11.4578 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 = -185.541781291 -185.542298719 -185.542298719 Force two-norm initial, final = 0.336213 6.00755e-06 Force max component initial, final = 0.251683 2.92078e-06 Final line search alpha, max atom move = 1 2.92078e-06 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9545 | 9.9545 | 9.9545 | 0.0 | 86.88 Neigh | 0.61728 | 0.61728 | 0.61728 | 0.0 | 5.39 Comm | 0.22004 | 0.22004 | 0.22004 | 0.0 | 1.92 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.02211 | 0.02211 | 0.02211 | 0.0 | 0.19 Other | | 0.6436 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 378625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378625 -185.55725 -185.55725 -12.895693 32.685932 -29.752857 -41.620155 -185.55725 0 378700 -185.55749 -185.55749 -1.9602114 1.2219376 -1.1282803 -5.9742915 -185.55749 0 378800 -185.55751 -185.55751 0.042130468 0.1022328 0.10193954 -0.077780937 -185.55751 0 378900 -185.55751 -185.55751 -0.11813307 -0.19900731 -0.12920235 -0.026189546 -185.55751 0 379000 -185.55751 -185.55751 0.057254554 0.067610774 0.041940441 0.062212447 -185.55751 0 379100 -185.55751 -185.55751 0.0013281751 -0.0011062082 0.00013388975 0.0049568439 -185.55751 0 379182 -185.55751 -185.55751 -0.00096587905 -0.00078733582 -0.0015135152 -0.00059678613 -185.55751 0 Loop time of 7.6667 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.55725321 -185.557508707 -185.557508707 Force two-norm initial, final = 0.25435 8.95007e-06 Force max component initial, final = 0.17354 6.31125e-06 Final line search alpha, max atom move = 1 6.31125e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3146 | 6.3146 | 6.3146 | 0.0 | 82.36 Neigh | 0.59792 | 0.59792 | 0.59792 | 0.0 | 7.80 Comm | 0.23373 | 0.23373 | 0.23373 | 0.0 | 3.05 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.021539 | 0.021539 | 0.021539 | 0.0 | 0.28 Other | | 0.4987 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 142 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 : 379182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379182 -185.55878 -185.55878 3.7705956 29.455577 -15.853303 -2.2904873 -185.55878 0 379200 -185.5588 -185.5588 -2.2304746 -1.1154089 -3.0340574 -2.5419574 -185.5588 0 379300 -185.5588 -185.5588 0.49122348 0.78755081 0.17113438 0.51498525 -185.5588 0 379400 -185.5588 -185.5588 -0.056187636 -0.011894477 0.14080362 -0.29747205 -185.5588 0 379500 -185.5588 -185.5588 -0.019873224 0.012783644 -0.028153973 -0.044249343 -185.5588 0 379600 -185.5588 -185.5588 -0.01745598 -0.019788754 -0.0091889907 -0.023390194 -185.5588 0 379700 -185.5588 -185.5588 0.00034112968 0.00034817425 0.00019274288 0.0004824719 -185.5588 0 379798 -185.5588 -185.5588 5.8172401e-06 -3.5840435e-05 2.8518633e-05 2.4773522e-05 -185.5588 0 Loop time of 7.8084 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.558778528 -185.558803824 -185.558803824 Force two-norm initial, final = 0.139929 2.18479e-07 Force max component initial, final = 0.122805 1.49403e-07 Final line search alpha, max atom move = 1 1.49403e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0229 | 7.0229 | 7.0229 | 0.0 | 89.94 Neigh | 0.069262 | 0.069262 | 0.069262 | 0.0 | 0.89 Comm | 0.17524 | 0.17524 | 0.17524 | 0.0 | 2.24 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.02 Other | | 0.5395 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 379798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379798 -185.54453 -185.54453 12.941341 15.398187 -14.848445 38.274282 -185.54453 0 379800 -185.54455 -185.54455 0.82596357 2.5275411 2.3783967 -2.4280471 -185.54455 0 379900 -185.54472 -185.54472 -1.8870983 -2.2212824 -3.2625029 -0.17750955 -185.54472 0 380000 -185.54473 -185.54473 0.60611788 0.48910459 1.1462924 0.1829567 -185.54473 0 380100 -185.54473 -185.54473 -0.075220754 -0.06554904 -0.07026208 -0.089851141 -185.54473 0 380200 -185.54473 -185.54473 0.30899035 0.30786213 0.52341693 0.095691993 -185.54473 0 380300 -185.54473 -185.54473 0.0029436359 0.04433641 -0.029167155 -0.006338348 -185.54473 0 380400 -185.54473 -185.54473 0.0053265358 0.010341368 0.0049731616 0.00066507766 -185.54473 0 380500 -185.54473 -185.54473 0.0024454031 -0.00097878161 0.0051014403 0.0032135507 -185.54473 0 380530 -185.54473 -185.54473 -0.00015926117 -0.00017508788 -0.00016792979 -0.00013476584 -185.54473 0 Loop time of 9.6019 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 = -185.544529364 -185.544726705 -185.544726705 Force two-norm initial, final = 0.184226 1.87949e-06 Force max component initial, final = 0.159576 7.30025e-07 Final line search alpha, max atom move = 1 7.30025e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2448 | 8.2448 | 8.2448 | 0.0 | 85.87 Neigh | 0.42555 | 0.42555 | 0.42555 | 0.0 | 4.43 Comm | 0.24666 | 0.24666 | 0.24666 | 0.0 | 2.57 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.02 Other | | 0.683 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380530 -185.51478 -185.51478 10.059806 -4.9709578 -15.937328 51.087702 -185.51478 0 380600 -185.51522 -185.51522 -0.24700609 -0.49932152 -2.0686847 1.826988 -185.51522 0 380700 -185.51526 -185.51526 -0.083978367 -0.17824786 0.031156105 -0.10484335 -185.51526 0 380800 -185.51526 -185.51526 0.034099837 0.059213539 0.18570505 -0.14261908 -185.51526 0 380900 -185.51526 -185.51526 -0.070928449 -0.095072197 -0.11200897 -0.0057041745 -185.51526 0 381000 -185.51526 -185.51526 -0.0025920444 -0.0017115054 0.0085881668 -0.014652795 -185.51526 0 381100 -185.51526 -185.51526 -0.0039616139 -0.01473702 0.004534538 -0.0016823603 -185.51526 0 381200 -185.51526 -185.51526 0.0012072377 -0.0018718079 0.0040201991 0.0014733218 -185.51526 0 381300 -185.51526 -185.51526 -0.00024081705 -0.00017893215 -0.00030990333 -0.00023361568 -185.51526 0 381400 -185.51526 -185.51526 -3.7962107e-06 6.5502989e-06 -9.7358032e-06 -8.2031278e-06 -185.51526 0 381437 -185.51526 -185.51526 2.32998e-07 3.1213789e-07 2.6746933e-07 1.1938679e-07 -185.51526 0 Loop time of 11.7803 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.514780871 -185.515260298 -185.515260298 Force two-norm initial, final = 0.228056 3.73184e-09 Force max component initial, final = 0.213022 1.3018e-09 Final line search alpha, max atom move = 1 1.3018e-09 Iterations, force evaluations = 907 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.382 | 10.382 | 10.382 | 0.0 | 88.13 Neigh | 0.49634 | 0.49634 | 0.49634 | 0.0 | 4.21 Comm | 0.29261 | 0.29261 | 0.29261 | 0.0 | 2.48 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 0.02 Other | | 0.6068 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 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 : 381437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381437 -185.4715 -185.4715 14.722906 -19.738767 -11.510253 75.417737 -185.4715 0 381500 -185.47242 -185.47242 0.36157262 3.3721999 -3.1836574 0.89617536 -185.47242 0 381600 -185.47246 -185.47246 -1.1609466 -0.56612157 -1.4491644 -1.4675538 -185.47246 0 381700 -185.47246 -185.47246 -0.0051979524 0.0071820033 0.035344762 -0.058120623 -185.47246 0 381800 -185.47246 -185.47246 0.003292952 0.0048330408 0.0010788084 0.0039670067 -185.47246 0 381900 -185.47246 -185.47246 0.0090622514 -0.0014070033 0.0065940476 0.02199971 -185.47246 0 382000 -185.47246 -185.47246 0.0058769192 0.010854603 0.0040121211 0.0027640339 -185.47246 0 382100 -185.47246 -185.47246 0.0031022814 7.3491545e-06 0.0040371366 0.0052623584 -185.47246 0 382200 -185.47246 -185.47246 -6.2726261e-05 -0.00012709612 -3.6247458e-05 -2.4835205e-05 -185.47246 0 382300 -185.47246 -185.47246 -2.8532099e-05 -0.00012850551 5.1122151e-05 -8.2129339e-06 -185.47246 0 382350 -185.47246 -185.47246 -9.2610114e-06 -8.064239e-06 -3.3524484e-06 -1.6366347e-05 -185.47246 0 Loop time of 11.9522 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.471495778 -185.472459655 -185.472459655 Force two-norm initial, final = 0.334368 1.15087e-07 Force max component initial, final = 0.314517 6.82418e-08 Final line search alpha, max atom move = 1 6.82418e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.403 | 10.403 | 10.403 | 0.0 | 87.04 Neigh | 0.37626 | 0.37626 | 0.37626 | 0.0 | 3.15 Comm | 0.24123 | 0.24123 | 0.24123 | 0.0 | 2.02 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.02 Other | | 0.9298 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 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 : 382350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382350 -185.41806 -185.41806 22.402596 -26.711692 -5.3114269 99.230908 -185.41806 0 382400 -185.41952 -185.41952 1.8765673 6.2262649 -5.0047 4.408137 -185.41952 0 382500 -185.4196 -185.4196 0.95798236 -0.28908865 0.066383259 3.0966525 -185.4196 0 382600 -185.41961 -185.41961 0.90704812 -0.22390532 -0.036089436 2.9811391 -185.41961 0 382700 -185.41961 -185.41961 0.058771915 0.069217437 0.13360203 -0.02650372 -185.41961 0 382800 -185.41961 -185.41961 0.0095290796 -0.0039945347 0.0080559841 0.024525789 -185.41961 0 382898 -185.41961 -185.41961 0.00028005793 -0.0016337955 -0.00037373455 0.0028477039 -185.41961 0 Loop time of 8.22202 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.418059779 -185.41961394 -185.41961394 Force two-norm initial, final = 0.436184 1.71558e-05 Force max component initial, final = 0.413881 1.18754e-05 Final line search alpha, max atom move = 1 1.18754e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2629 | 6.2629 | 6.2629 | 0.0 | 76.17 Neigh | 1.2576 | 1.2576 | 1.2576 | 0.0 | 15.30 Comm | 0.20568 | 0.20568 | 0.20568 | 0.0 | 2.50 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.01 Other | | 0.4945 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 272 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382898 -185.35846 -185.35846 24.82561 -36.14094 -1.763887 112.38166 -185.35846 0 382900 -185.3586 -185.3586 7.8962478 13.381878 12.828433 -2.5215681 -185.3586 0 383000 -185.36037 -185.36037 2.6798674 3.5426848 2.0296924 2.467225 -185.36037 0 383100 -185.36039 -185.36039 -0.024715056 -0.09084853 -0.12851928 0.14522264 -185.36039 0 383200 -185.36039 -185.36039 -0.032254677 0.069484978 0.030471141 -0.19672015 -185.36039 0 383300 -185.36039 -185.36039 0.0017781561 -0.11753033 0.05478829 0.068076509 -185.36039 0 383400 -185.36039 -185.36039 0.0027064182 0.0064362092 0.0065288725 -0.0048458272 -185.36039 0 383500 -185.36039 -185.36039 0.017111803 -0.016594202 0.014573231 0.053356381 -185.36039 0 383600 -185.36039 -185.36039 -0.011199849 -0.011532315 -0.011755833 -0.010311399 -185.36039 0 383700 -185.36039 -185.36039 0.00053908923 0.0055666969 0.00173405 -0.0056834793 -185.36039 0 383800 -185.36039 -185.36039 0.0001520559 2.1300474e-05 -0.00032001266 0.00075487989 -185.36039 0 383900 -185.36039 -185.36039 5.2820759e-05 7.4188068e-05 2.2703357e-05 6.1570854e-05 -185.36039 0 384000 -185.36039 -185.36039 -2.3271826e-06 -1.5703907e-06 -4.2981322e-06 -1.1130249e-06 -185.36039 0 384021 -185.36039 -185.36039 -1.141822e-07 -1.6606452e-06 2.9879976e-08 1.2882187e-06 -185.36039 0 Loop time of 14.6567 on 1 procs for 1123 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.358455238 -185.36039079 -185.36039079 Force two-norm initial, final = 0.500242 1.16546e-08 Force max component initial, final = 0.468826 6.93103e-09 Final line search alpha, max atom move = 1 6.93103e-09 Iterations, force evaluations = 1123 2245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.738 | 12.738 | 12.738 | 0.0 | 86.91 Neigh | 0.49942 | 0.49942 | 0.49942 | 0.0 | 3.41 Comm | 0.30202 | 0.30202 | 0.30202 | 0.0 | 2.06 Output | 0.020939 | 0.020939 | 0.020939 | 0.0 | 0.14 Modify | 0.022721 | 0.022721 | 0.022721 | 0.0 | 0.16 Other | | 1.074 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 136 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 : 384021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384021 -185.29618 -185.29618 20.068646 -50.396438 -3.4974604 114.09984 -185.29618 0 384100 -185.29815 -185.29815 1.1943114 0.35700807 0.58650382 2.6394223 -185.29815 0 384200 -185.29819 -185.29819 0.67685433 -0.050197992 0.26545794 1.815303 -185.29819 0 384300 -185.29819 -185.29819 -0.23566283 -0.041341785 0.09701932 -0.76266604 -185.29819 0 384400 -185.29819 -185.29819 -0.00013837347 0.0060207685 -0.014852351 0.0084164622 -185.29819 0 384500 -185.29819 -185.29819 0.01880519 0.026810342 0.027376676 0.0022285517 -185.29819 0 384600 -185.29819 -185.29819 -0.00052372779 -0.0038427728 0.00070548705 0.0015661024 -185.29819 0 384700 -185.29819 -185.29819 -0.0024935572 -0.0034216832 -0.00042947535 -0.0036295131 -185.29819 0 384800 -185.29819 -185.29819 4.3156459e-05 2.4458411e-05 0.00010765386 -2.6428972e-06 -185.29819 0 384893 -185.29819 -185.29819 -4.2588762e-05 -4.4484892e-05 -7.7288354e-05 -5.9930389e-06 -185.29819 0 Loop time of 11.5951 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 = -185.2961792 -185.298194588 -185.298194588 Force two-norm initial, final = 0.528452 4.36352e-07 Force max component initial, final = 0.476104 3.22548e-07 Final line search alpha, max atom move = 1 3.22548e-07 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7391 | 9.7391 | 9.7391 | 0.0 | 83.99 Neigh | 0.86462 | 0.86462 | 0.86462 | 0.0 | 7.46 Comm | 0.42917 | 0.42917 | 0.42917 | 0.0 | 3.70 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.022179 | 0.022179 | 0.022179 | 0.0 | 0.19 Other | | 0.5397 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 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 : 384893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384893 -185.23554 -185.23554 15.53533 -54.948268 -4.3697317 105.92399 -185.23554 0 384900 -185.23679 -185.23679 -2.8321599 -1.5985621 -8.0019482 1.1040306 -185.23679 0 385000 -185.23741 -185.23741 2.4501185 2.181384 5.4160789 -0.24710745 -185.23741 0 385100 -185.23744 -185.23744 1.7250909 0.65191268 1.1035644 3.4197956 -185.23744 0 385200 -185.23747 -185.23747 1.527144 1.0526961 0.71169675 2.817039 -185.23747 0 385300 -185.23748 -185.23748 -0.186313 -0.10652838 -0.39071948 -0.061691124 -185.23748 0 385400 -185.23749 -185.23749 -0.2870433 -0.04071172 -0.64790019 -0.17251798 -185.23749 0 385500 -185.23749 -185.23749 0.18306122 0.28831879 0.57032724 -0.30946236 -185.23749 0 385600 -185.23749 -185.23749 0.08970233 -0.22742686 0.20441576 0.29211809 -185.23749 0 385700 -185.23749 -185.23749 0.012208086 0.014816713 0.015469994 0.0063375506 -185.23749 0 385800 -185.23749 -185.23749 -0.00090708497 -0.00051398008 -0.0011526706 -0.0010546042 -185.23749 0 385900 -185.23749 -185.23749 -0.00020706295 0.00053371288 4.0719679e-05 -0.0011956214 -185.23749 0 386000 -185.23749 -185.23749 -6.1752058e-07 -2.8707207e-06 3.0434658e-06 -2.0253069e-06 -185.23749 0 386100 -185.23749 -185.23749 3.9670678e-07 4.1674234e-07 2.936133e-07 4.7976471e-07 -185.23749 0 386197 -185.23749 -185.23749 5.7888914e-08 1.063959e-07 7.1494622e-08 -4.2237789e-09 -185.23749 0 Loop time of 18.6649 on 1 procs for 1304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.235535688 -185.237487566 -185.237487566 Force two-norm initial, final = 0.506086 5.36124e-10 Force max component initial, final = 0.442085 4.44302e-10 Final line search alpha, max atom move = 1 4.44302e-10 Iterations, force evaluations = 1304 2607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.793 | 14.793 | 14.793 | 0.0 | 79.25 Neigh | 2.1966 | 2.1966 | 2.1966 | 0.0 | 11.77 Comm | 0.55495 | 0.55495 | 0.55495 | 0.0 | 2.97 Output | 0.020885 | 0.020885 | 0.020885 | 0.0 | 0.11 Modify | 0.0027757 | 0.0027757 | 0.0027757 | 0.0 | 0.01 Other | | 1.097 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 467 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386197 -185.17985 -185.17985 15.843188 -52.429172 -2.520748 102.47948 -185.17985 0 386200 -185.18007 -185.18007 3.5349635 35.779137 -54.85711 29.682863 -185.18007 0 386300 -185.18149 -185.18149 7.2837895 4.5475659 5.8922937 11.411509 -185.18149 0 386400 -185.18154 -185.18154 -0.1384388 -0.17621269 -0.20041591 -0.038687814 -185.18154 0 386500 -185.18154 -185.18154 -0.15166634 0.44233837 -0.29516307 -0.60217433 -185.18154 0 386600 -185.18154 -185.18154 -0.0026580999 -0.0046912835 -0.00094795299 -0.0023350631 -185.18154 0 386700 -185.18154 -185.18154 -0.00046618924 -0.0004399188 -0.00010446493 -0.00085418397 -185.18154 0 386705 -185.18154 -185.18154 9.4307718e-06 0.00016559062 -8.4724353e-05 -5.257395e-05 -185.18154 0 Loop time of 7.06281 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 = -185.179849655 -185.181536966 -185.181536966 Force two-norm initial, final = 0.487658 8.67109e-07 Force max component initial, final = 0.427817 6.91612e-07 Final line search alpha, max atom move = 1 6.91612e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.516 | 5.516 | 5.516 | 0.0 | 78.10 Neigh | 0.91334 | 0.91334 | 0.91334 | 0.0 | 12.93 Comm | 0.17786 | 0.17786 | 0.17786 | 0.0 | 2.52 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.021444 | 0.021444 | 0.021444 | 0.0 | 0.30 Other | | 0.434 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 143 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386705 -185.13123 -185.13123 19.379741 -44.079647 1.9482706 100.2706 -185.13123 0 386800 -185.13256 -185.13256 -3.3577639 3.1772235 -2.8255992 -10.424916 -185.13256 0 386900 -185.13259 -185.13259 -0.11166292 -0.11239429 -0.39907135 0.17647689 -185.13259 0 387000 -185.13259 -185.13259 0.34104994 0.64526801 0.25278523 0.12509658 -185.13259 0 387100 -185.13259 -185.13259 -0.077781171 -0.10541411 -0.022190436 -0.10573897 -185.13259 0 387200 -185.13259 -185.13259 0.015227824 0.017441515 0.0064786137 0.021763344 -185.13259 0 387300 -185.13259 -185.13259 -0.00061072185 0.01280094 -0.0024390312 -0.012194074 -185.13259 0 387400 -185.13259 -185.13259 -0.012783108 -0.029065098 -0.0006500785 -0.0086341488 -185.13259 0 387500 -185.13259 -185.13259 -9.402943e-05 -9.3766103e-05 -0.00010316116 -8.5161021e-05 -185.13259 0 387549 -185.13259 -185.13259 3.251845e-06 1.5159783e-05 1.308968e-05 -1.8493928e-05 -185.13259 0 Loop time of 11.3442 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 = -185.131225367 -185.132588081 -185.132588081 Force two-norm initial, final = 0.463433 1.31827e-07 Force max component initial, final = 0.418689 7.72141e-08 Final line search alpha, max atom move = 1 7.72141e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3721 | 9.3721 | 9.3721 | 0.0 | 82.62 Neigh | 0.8037 | 0.8037 | 0.8037 | 0.0 | 7.08 Comm | 0.3758 | 0.3758 | 0.3758 | 0.0 | 3.31 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.01 Other | | 0.7906 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 160 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 : 387549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387549 -185.09126 -185.09126 18.30045 -40.637384 6.2577754 89.280958 -185.09126 0 387600 -185.09218 -185.09218 3.1952283 4.0322993 5.9952147 -0.44182916 -185.09218 0 387700 -185.09226 -185.09226 -0.35333096 -0.57020978 -0.54187292 0.052089832 -185.09226 0 387800 -185.09227 -185.09227 -0.28959979 -0.56364293 -0.29342385 -0.011732601 -185.09227 0 387900 -185.09228 -185.09228 -0.12553805 -0.14565034 -0.10866808 -0.12229573 -185.09228 0 388000 -185.09228 -185.09228 0.0050213494 -0.03498886 -0.11762795 0.16768085 -185.09228 0 388100 -185.09228 -185.09228 0.027401786 0.0082367549 0.086680102 -0.012711498 -185.09228 0 388200 -185.09228 -185.09228 0.02652234 0.011292731 0.07816761 -0.0098933218 -185.09228 0 388300 -185.09228 -185.09228 0.0001070284 -9.0762822e-05 0.0001078793 0.00030396872 -185.09228 0 388400 -185.09228 -185.09228 -0.00014044816 -0.00014161816 -0.00017059795 -0.00010912837 -185.09228 0 388500 -185.09228 -185.09228 -1.2538543e-06 4.5875202e-06 -4.7206545e-06 -3.6284285e-06 -185.09228 0 388600 -185.09228 -185.09228 8.5873033e-09 2.5511849e-08 -1.748385e-08 1.773391e-08 -185.09228 0 388700 -185.09228 -185.09228 6.0962223e-10 8.4253671e-10 7.9018601e-10 1.9614399e-10 -185.09228 0 388707 -185.09228 -185.09228 5.298884e-10 -1.4369429e-10 7.0482594e-10 1.0285336e-09 -185.09228 0 Loop time of 15.7208 on 1 procs for 1158 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.091258818 -185.092279148 -185.092279148 Force two-norm initial, final = 0.41522 5.37144e-12 Force max component initial, final = 0.372889 4.29527e-12 Final line search alpha, max atom move = 1 4.29527e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.253 | 13.253 | 13.253 | 0.0 | 84.30 Neigh | 1.0334 | 1.0334 | 1.0334 | 0.0 | 6.57 Comm | 0.46741 | 0.46741 | 0.46741 | 0.0 | 2.97 Output | 0.020897 | 0.020897 | 0.020897 | 0.0 | 0.13 Modify | 0.022834 | 0.022834 | 0.022834 | 0.0 | 0.15 Other | | 0.9232 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 254 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388707 -185.0607 -185.0607 6.9090573 -36.064487 0.9774112 55.814247 -185.0607 0 388800 -185.06117 -185.06117 -0.18517107 -1.0210384 2.3292711 -1.863746 -185.06117 0 388900 -185.06118 -185.06118 -0.14607794 -0.4103586 -0.12886634 0.10099111 -185.06118 0 389000 -185.06118 -185.06118 -0.038125666 -0.085797344 0.077342917 -0.10592257 -185.06118 0 389100 -185.06118 -185.06118 -0.003952837 -0.015479278 -0.0038730723 0.007493839 -185.06118 0 389200 -185.06118 -185.06118 -0.0017064652 -0.0040222792 -0.0033489998 0.0022518834 -185.06118 0 389300 -185.06118 -185.06118 -0.0015981119 -0.00064095523 -0.0044195673 0.00026618672 -185.06118 0 389400 -185.06118 -185.06118 -0.00043466986 0.00014191029 -0.00093192621 -0.00051399367 -185.06118 0 389500 -185.06118 -185.06118 4.0100215e-07 8.1666564e-07 9.4198066e-07 -5.5563984e-07 -185.06118 0 389515 -185.06118 -185.06118 -9.5757651e-06 -1.9146635e-05 -4.4997615e-06 -5.0808988e-06 -185.06118 0 Loop time of 10.682 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 = -185.06069999 -185.061184706 -185.061184706 Force two-norm initial, final = 0.281382 8.61459e-08 Force max component initial, final = 0.233157 8.00023e-08 Final line search alpha, max atom move = 1 8.00023e-08 Iterations, force evaluations = 808 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3479 | 9.3479 | 9.3479 | 0.0 | 87.51 Neigh | 0.36485 | 0.36485 | 0.36485 | 0.0 | 3.42 Comm | 0.31787 | 0.31787 | 0.31787 | 0.0 | 2.98 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.02 Other | | 0.6494 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 114 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389515 -185.04038 -185.04038 7.1732003 -23.379374 1.316386 43.582589 -185.04038 0 389600 -185.04065 -185.04065 -0.89755277 1.1624699 -3.9026941 0.047565881 -185.04065 0 389700 -185.04065 -185.04065 0.29348548 0.48836521 0.15170322 0.24038801 -185.04065 0 389800 -185.04065 -185.04065 -0.050067083 -0.066762861 -0.028654374 -0.054784014 -185.04065 0 389900 -185.04065 -185.04065 0.007111822 0.013262775 0.00045055684 0.0076221337 -185.04065 0 389963 -185.04065 -185.04065 0.00014700133 0.00020113741 0.00012597714 0.00011388944 -185.04065 0 Loop time of 6.01165 on 1 procs for 448 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.04038344 -185.040652712 -185.040652712 Force two-norm initial, final = 0.209049 1.11426e-06 Force max component initial, final = 0.182076 8.40489e-07 Final line search alpha, max atom move = 1 8.40489e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1058 | 5.1058 | 5.1058 | 0.0 | 84.93 Neigh | 0.32441 | 0.32441 | 0.32441 | 0.0 | 5.40 Comm | 0.10981 | 0.10981 | 0.10981 | 0.0 | 1.83 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.02 Other | | 0.4706 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 83 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 : 389963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389963 -185.03089 -185.03089 7.3822518 -2.4339483 0.87824306 23.702461 -185.03089 0 390000 -185.03096 -185.03096 0.27712873 -1.4469438 1.1250857 1.1532443 -185.03096 0 390100 -185.03097 -185.03097 -0.05410311 0.077478062 0.0030446509 -0.24283204 -185.03097 0 390200 -185.03098 -185.03098 0.015941264 -0.019480149 0.084751961 -0.017448021 -185.03098 0 390300 -185.03098 -185.03098 0.29855825 0.37578676 0.31439045 0.20549753 -185.03098 0 390400 -185.03098 -185.03098 0.033210362 0.028851914 0.03211775 0.038661422 -185.03098 0 390500 -185.03098 -185.03098 -0.0018126404 -0.02167398 0.0036621435 0.012573916 -185.03098 0 390600 -185.03098 -185.03098 -0.00081068701 0.0064986306 -0.0055523975 -0.0033782942 -185.03098 0 390700 -185.03098 -185.03098 -5.0085522e-05 0.00026098121 -0.00070142542 0.00029018765 -185.03098 0 390800 -185.03098 -185.03098 -1.1114475e-05 -6.5708805e-05 -6.4898566e-05 9.7263945e-05 -185.03098 0 390900 -185.03098 -185.03098 -9.5844583e-08 7.3325015e-07 -7.3464843e-07 -2.8613546e-07 -185.03098 0 391000 -185.03098 -185.03098 1.5579003e-08 -3.5082763e-09 -7.8766543e-09 5.812194e-08 -185.03098 0 391100 -185.03098 -185.03098 1.4619613e-10 2.8984227e-09 -2.7345953e-09 2.7476099e-10 -185.03098 0 391148 -185.03098 -185.03098 -6.1463754e-11 -3.6225821e-09 2.2375346e-09 1.2006562e-09 -185.03098 0 Loop time of 15.1906 on 1 procs for 1185 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.030892938 -185.030977508 -185.030977508 Force two-norm initial, final = 0.101017 1.9114e-11 Force max component initial, final = 0.0990338 1.51378e-11 Final line search alpha, max atom move = 1 1.51378e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.352 | 13.352 | 13.352 | 0.0 | 87.90 Neigh | 0.43497 | 0.43497 | 0.43497 | 0.0 | 2.86 Comm | 0.30608 | 0.30608 | 0.30608 | 0.0 | 2.01 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.022884 | 0.022884 | 0.022884 | 0.0 | 0.15 Other | | 1.074 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 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 : 391148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391148 -185.03252 -185.03252 -0.67694458 -0.11033615 0.079086768 -1.9995844 -185.03252 0 391200 -185.03252 -185.03252 -0.15034534 -0.28826736 0.3036887 -0.46645734 -185.03252 0 391300 -185.03252 -185.03252 0.098514933 0.09987186 0.024040287 0.17163265 -185.03252 0 391400 -185.03252 -185.03252 -0.071846118 -0.060953278 -0.12782616 -0.02675892 -185.03252 0 391500 -185.03252 -185.03252 -0.00024174637 -0.0082561823 0.019435647 -0.011904704 -185.03252 0 391600 -185.03252 -185.03252 3.7393631e-05 3.8992912e-05 4.9755374e-05 2.3432606e-05 -185.03252 0 391625 -185.03252 -185.03252 -4.7609033e-06 -9.4378667e-05 -0.00010108522 0.00018118117 -185.03252 0 Loop time of 5.9494 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.032517526 -185.032523147 -185.032523147 Force two-norm initial, final = 0.00969564 1.05646e-06 Force max component initial, final = 0.00835559 7.57094e-07 Final line search alpha, max atom move = 1 7.57094e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2783 | 5.2783 | 5.2783 | 0.0 | 88.72 Neigh | 0.079269 | 0.079269 | 0.079269 | 0.0 | 1.33 Comm | 0.10589 | 0.10589 | 0.10589 | 0.0 | 1.78 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.02 Other | | 0.4848 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 391625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391625 -185.04505 -185.04505 5.5852895 16.859483 3.7229902 -3.8266042 -185.04505 0 391700 -185.0451 -185.0451 0.033231339 0.0070229147 0.046295638 0.046375463 -185.0451 0 391800 -185.0451 -185.0451 -0.0083683391 -0.0071304439 0.011389136 -0.029363709 -185.0451 0 391900 -185.0451 -185.0451 0.017900854 0.027170686 0.016699593 0.0098322814 -185.0451 0 392000 -185.0451 -185.0451 -0.0019721943 0.015703061 0.006127854 -0.027747498 -185.0451 0 392100 -185.0451 -185.0451 -0.00022243647 -0.0022778045 -0.0055525063 0.0071630014 -185.0451 0 392200 -185.0451 -185.0451 9.5600661e-06 5.4454543e-06 1.0620453e-05 1.2614291e-05 -185.0451 0 392300 -185.0451 -185.0451 3.1374111e-09 -2.4762802e-05 7.8938617e-06 1.6878352e-05 -185.0451 0 392400 -185.0451 -185.0451 1.6359186e-08 3.1912067e-07 -3.0835418e-07 3.8311071e-08 -185.0451 0 392444 -185.0451 -185.0451 1.3678488e-09 1.4275919e-09 1.4320488e-09 1.2439058e-09 -185.0451 0 Loop time of 10.2386 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 = -185.045052744 -185.045104642 -185.045104642 Force two-norm initial, final = 0.075633 1.31902e-11 Force max component initial, final = 0.0704496 5.98406e-12 Final line search alpha, max atom move = 1 5.98406e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1238 | 9.1238 | 9.1238 | 0.0 | 89.11 Neigh | 0.17159 | 0.17159 | 0.17159 | 0.0 | 1.68 Comm | 0.21774 | 0.21774 | 0.21774 | 0.0 | 2.13 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.022099 | 0.022099 | 0.022099 | 0.0 | 0.22 Other | | 0.7031 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392444 -185.06826 -185.06826 3.8359685 36.270918 3.2623215 -28.025334 -185.06826 0 392500 -185.06846 -185.06846 -0.17007251 -1.0267402 -0.23068362 0.74720628 -185.06846 0 392600 -185.06847 -185.06847 0.04104182 0.22382401 -0.0086275118 -0.092071041 -185.06847 0 392700 -185.06847 -185.06847 0.15138445 0.19388183 0.049742736 0.21052879 -185.06847 0 392800 -185.06847 -185.06847 -0.012569363 -0.048196486 -0.055423507 0.065911906 -185.06847 0 392900 -185.06847 -185.06847 -0.0003634001 -0.0011136136 3.3671923e-05 -1.0258593e-05 -185.06847 0 392995 -185.06847 -185.06847 0.00014328602 -0.00038518625 -0.00034926209 0.0011643064 -185.06847 0 Loop time of 7.09109 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 = -185.068262369 -185.068466918 -185.068466918 Force two-norm initial, final = 0.194405 5.37596e-06 Force max component initial, final = 0.151563 4.86579e-06 Final line search alpha, max atom move = 1 4.86579e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.087 | 6.087 | 6.087 | 0.0 | 85.84 Neigh | 0.2824 | 0.2824 | 0.2824 | 0.0 | 3.98 Comm | 0.2226 | 0.2226 | 0.2226 | 0.0 | 3.14 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.02 Other | | 0.4977 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392995 -185.10108 -185.10108 -9.541477 31.760182 -3.5682209 -56.816392 -185.10108 0 393000 -185.10143 -185.10143 -12.836633 1.5863927 -45.788591 5.6922989 -185.10143 0 393100 -185.10165 -185.10165 0.89749051 0.22026638 0.62776554 1.8444396 -185.10165 0 393200 -185.10166 -185.10166 -0.51763666 0.93086712 -0.082101424 -2.4016757 -185.10166 0 393300 -185.10168 -185.10168 -0.045539155 -0.13460552 -0.1296635 0.12765155 -185.10168 0 393400 -185.10168 -185.10168 -0.072883001 -0.39629586 0.43743598 -0.25978912 -185.10168 0 393500 -185.10169 -185.10169 0.0010818792 -0.058349123 0.068188415 -0.0065936546 -185.10169 0 393600 -185.10169 -185.10169 9.2157487e-05 -7.5661031e-05 -0.00021052479 0.00056265828 -185.10169 0 393700 -185.10169 -185.10169 9.7039397e-08 1.0033045e-07 1.1810068e-07 7.2687057e-08 -185.10169 0 393800 -185.10169 -185.10169 8.8460897e-07 7.6287422e-07 4.4318605e-07 1.4477666e-06 -185.10169 0 393900 -185.10169 -185.10169 3.8427067e-09 -1.0824697e-09 5.1385681e-09 7.4720216e-09 -185.10169 0 393930 -185.10169 -185.10169 7.5453582e-10 1.08013e-09 6.9813652e-10 4.8534093e-10 -185.10169 0 Loop time of 13.3849 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.101084377 -185.101685343 -185.101685343 Force two-norm initial, final = 0.276568 1.6298e-11 Force max component initial, final = 0.237419 4.51215e-12 Final line search alpha, max atom move = 1 4.51215e-12 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.775 | 10.775 | 10.775 | 0.0 | 80.50 Neigh | 1.287 | 1.287 | 1.287 | 0.0 | 9.62 Comm | 0.49566 | 0.49566 | 0.49566 | 0.0 | 3.70 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0018921 | 0.0018921 | 0.0018921 | 0.0 | 0.01 Other | | 0.8245 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 354 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393930 -185.14281 -185.14281 -16.432153 36.83671 -7.2245209 -78.908648 -185.14281 0 394000 -185.14369 -185.14369 -4.563272 -1.247604 -7.9724559 -4.4697561 -185.14369 0 394100 -185.14376 -185.14376 -1.7590991 -0.97926164 -1.7502984 -2.5477373 -185.14376 0 394200 -185.14379 -185.14379 1.5046977 0.081705134 3.5241596 0.90822844 -185.14379 0 394300 -185.1438 -185.1438 -0.15037538 -0.16597082 -0.2021712 -0.08298413 -185.1438 0 394400 -185.1438 -185.1438 -0.0010883896 -0.061979686 0.11576163 -0.057047117 -185.1438 0 394500 -185.1438 -185.1438 -0.005239968 -0.03018858 0.022468477 -0.0079998006 -185.1438 0 394600 -185.1438 -185.1438 -0.021008744 -0.0097651721 -0.040518028 -0.012743031 -185.1438 0 394700 -185.1438 -185.1438 0.015187913 -0.00055747688 0.087660641 -0.041539424 -185.1438 0 394800 -185.1438 -185.1438 5.5558618e-05 9.3487948e-05 0.00010450205 -3.1314141e-05 -185.1438 0 394900 -185.1438 -185.1438 4.3519324e-05 8.2071531e-05 1.8823876e-05 2.9662566e-05 -185.1438 0 395000 -185.1438 -185.1438 -3.8014776e-07 -1.361649e-06 5.8073794e-07 -3.5953221e-07 -185.1438 0 395100 -185.1438 -185.1438 5.484434e-10 -8.157357e-11 -2.087448e-09 3.8143517e-09 -185.1438 0 395184 -185.1438 -185.1438 -7.0498895e-10 3.2184611e-10 -1.4166327e-09 -1.0201803e-09 -185.1438 0 Loop time of 16.8498 on 1 procs for 1254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.142813099 -185.143798682 -185.143798682 Force two-norm initial, final = 0.370092 7.90541e-12 Force max component initial, final = 0.329681 5.91793e-12 Final line search alpha, max atom move = 1 5.91793e-12 Iterations, force evaluations = 1254 2507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.399 | 14.399 | 14.399 | 0.0 | 85.45 Neigh | 0.90962 | 0.90962 | 0.90962 | 0.0 | 5.40 Comm | 0.4715 | 0.4715 | 0.4715 | 0.0 | 2.80 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.0025268 | 0.0025268 | 0.0025268 | 0.0 | 0.01 Other | | 1.067 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 247 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 : 395184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395184 -185.1928 -185.1928 -25.287257 37.291008 -5.5397974 -107.61298 -185.1928 0 395200 -185.19395 -185.19395 -2.6472563 -3.55716 -5.1622415 0.77763269 -185.19395 0 395300 -185.19428 -185.19428 3.1383685 4.9351454 2.7954222 1.6845378 -185.19428 0 395400 -185.19431 -185.19431 -0.70657091 -0.9832103 -0.89644792 -0.2400545 -185.19431 0 395500 -185.19432 -185.19432 -0.29724777 -0.47531331 -0.081412611 -0.33501738 -185.19432 0 395600 -185.19432 -185.19432 -0.087539982 -0.041350571 -0.095888379 -0.12538099 -185.19432 0 395700 -185.19432 -185.19432 0.0012752255 0.00033427517 0.001920203 0.0015711983 -185.19432 0 395800 -185.19432 -185.19432 6.0567028e-05 0.00021389897 -8.2045432e-05 4.9847546e-05 -185.19432 0 395900 -185.19432 -185.19432 2.364172e-06 2.2968844e-06 2.2190265e-06 2.5766051e-06 -185.19432 0 396000 -185.19432 -185.19432 -3.6438865e-09 -1.7088738e-09 -7.8344306e-09 -1.3883549e-09 -185.19432 0 396100 -185.19432 -185.19432 1.1348681e-08 -1.3107587e-08 1.1343166e-08 3.5810464e-08 -185.19432 0 396136 -185.19432 -185.19432 3.3095195e-10 -6.2106849e-09 -7.4298316e-09 1.4633372e-08 -185.19432 0 Loop time of 13.3901 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.192799741 -185.194321229 -185.194321229 Force two-norm initial, final = 0.481833 7.50992e-11 Force max component initial, final = 0.449504 6.11301e-11 Final line search alpha, max atom move = 1 6.11301e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.804 | 10.804 | 10.804 | 0.0 | 80.69 Neigh | 1.3408 | 1.3408 | 1.3408 | 0.0 | 10.01 Comm | 0.51322 | 0.51322 | 0.51322 | 0.0 | 3.83 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0019715 | 0.0019715 | 0.0019715 | 0.0 | 0.01 Other | | 0.7294 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 303 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396136 -185.24909 -185.24909 -25.123572 42.993825 -1.2591706 -117.10537 -185.24909 0 396200 -185.2508 -185.2508 4.3791722 -0.5146882 -0.35778452 14.009989 -185.2508 0 396300 -185.2509 -185.2509 1.5819596 2.2143568 2.5559267 -0.024404757 -185.2509 0 396400 -185.25092 -185.25092 -0.6675948 0.3335171 0.77355384 -3.1098553 -185.25092 0 396500 -185.25093 -185.25093 0.0019511672 -0.079401214 -0.033221178 0.11847589 -185.25093 0 396600 -185.25093 -185.25093 0.15860657 0.059760397 0.19181469 0.22424463 -185.25093 0 396700 -185.25093 -185.25093 0.042509913 0.12629455 0.060302085 -0.059066893 -185.25093 0 396800 -185.25093 -185.25093 0.042166975 0.086476663 0.15545658 -0.11543232 -185.25093 0 396900 -185.25093 -185.25093 0.036809306 -0.014803205 0.025668715 0.099562406 -185.25093 0 397000 -185.25093 -185.25093 -0.013658473 -0.0026753586 0.092250315 -0.13055038 -185.25093 0 397100 -185.25093 -185.25093 0.059502731 0.064122329 0.064605689 0.049780175 -185.25093 0 397200 -185.25093 -185.25093 -0.0039748999 0.0020332103 -0.0066204939 -0.007337416 -185.25093 0 397300 -185.25093 -185.25093 -0.00022074609 -0.00048415787 -0.011603513 0.011425433 -185.25093 0 397400 -185.25093 -185.25093 -1.1607184e-06 2.158092e-05 2.7835138e-06 -2.7846589e-05 -185.25093 0 397500 -185.25093 -185.25093 -1.4962446e-05 -5.2520108e-05 3.1327108e-05 -2.3694338e-05 -185.25093 0 397544 -185.25093 -185.25093 1.7082645e-09 -7.0331554e-10 3.0949956e-09 2.7331134e-09 -185.25093 0 Loop time of 19.0361 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.24908665 -185.250928269 -185.250928269 Force two-norm initial, final = 0.527145 2.11263e-09 Force max component initial, final = 0.48901 5.23635e-10 Final line search alpha, max atom move = 0.5 2.61817e-10 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.808 | 15.808 | 15.808 | 0.0 | 83.04 Neigh | 1.4499 | 1.4499 | 1.4499 | 0.0 | 7.62 Comm | 0.4222 | 0.4222 | 0.4222 | 0.0 | 2.22 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.0028932 | 0.0028932 | 0.0028932 | 0.0 | 0.02 Other | | 1.352 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 309 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397544 -185.30924 -185.30924 -22.180475 41.931181 0.045418608 -108.51803 -185.30924 0 397600 -185.311 -185.311 -5.4124474 0.34694827 -6.5980746 -9.9862157 -185.311 0 397700 -185.3111 -185.3111 0.96370804 -1.2064887 1.9136389 2.183974 -185.3111 0 397800 -185.31111 -185.31111 -0.090933321 -0.12828178 0.077553782 -0.22207196 -185.31111 0 397900 -185.31111 -185.31111 -0.01483684 -0.0078367984 0.019626999 -0.05630072 -185.31111 0 397902 -185.31111 -185.31111 0.0030863146 0.0060645093 -0.019406177 0.022600611 -185.31111 0 Loop time of 5.44206 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.309235349 -185.311113688 -185.311113688 Force two-norm initial, final = 0.492951 0.000182051 Force max component initial, final = 0.453033 9.43678e-05 Final line search alpha, max atom move = 0.25 2.35919e-05 Iterations, force evaluations = 358 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1506 | 4.1506 | 4.1506 | 0.0 | 76.27 Neigh | 0.71125 | 0.71125 | 0.71125 | 0.0 | 13.07 Comm | 0.24391 | 0.24391 | 0.24391 | 0.0 | 4.48 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.021114 | 0.021114 | 0.021114 | 0.0 | 0.39 Other | | 0.315 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 196 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 : 397902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397902 -185.37009 -185.37009 -24.366266 44.912494 3.3276564 -121.33895 -185.37009 0 398000 -185.37212 -185.37212 4.8130877 -1.2768744 7.5920647 8.1240727 -185.37212 0 398100 -185.37217 -185.37217 -0.65846131 -0.71046455 -1.0842369 -0.18068243 -185.37217 0 398200 -185.37218 -185.37218 0.055038532 0.1913739 -0.070172201 0.043913897 -185.37218 0 398300 -185.37218 -185.37218 -0.091862097 -0.1595249 0.077787165 -0.19384856 -185.37218 0 398400 -185.37218 -185.37218 -0.098103326 -0.26725851 0.018993327 -0.046044793 -185.37218 0 398500 -185.37218 -185.37218 0.093853742 0.10919055 0.018635876 0.1537348 -185.37218 0 398600 -185.37218 -185.37218 0.050333843 0.13294084 0.12043417 -0.10237348 -185.37218 0 398700 -185.37218 -185.37218 -0.0036820488 -0.0041676008 -0.00097797733 -0.0059005683 -185.37218 0 398800 -185.37218 -185.37218 -0.00092092901 0.001244713 -0.005149644 0.001142144 -185.37218 0 398900 -185.37218 -185.37218 -0.0016428876 -0.0017422048 -0.00069236004 -0.0024940981 -185.37218 0 398975 -185.37218 -185.37218 1.7388078e-05 1.2786358e-05 2.2717347e-05 1.6660528e-05 -185.37218 0 Loop time of 14.655 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.370085055 -185.37218211 -185.37218211 Force two-norm initial, final = 0.54686 3.6295e-07 Force max component initial, final = 0.506441 9.47992e-08 Final line search alpha, max atom move = 0.5 4.73996e-08 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.322 | 12.322 | 12.322 | 0.0 | 84.08 Neigh | 0.95721 | 0.95721 | 0.95721 | 0.0 | 6.53 Comm | 0.28806 | 0.28806 | 0.28806 | 0.0 | 1.97 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 0.01 Other | | 1.085 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22461 ave 22461 max 22461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22461 Ave neighs/atom = 193.629 Neighbor list builds = 266 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398975 -185.42807 -185.42807 -25.116248 36.389724 3.7162193 -115.45469 -185.42807 0 399000 -185.42969 -185.42969 1.8408252 2.2420937 1.1246672 2.1557146 -185.42969 0 399100 -185.42999 -185.42999 0.65725722 0.81520774 0.82493803 0.33162589 -185.42999 0 399200 -185.43 -185.43 0.15700455 0.14443355 0.13060652 0.19597359 -185.43 0 399300 -185.43 -185.43 0.092976763 -0.024076685 0.16365483 0.13935215 -185.43 0 399400 -185.43 -185.43 0.017482157 0.013523043 0.01713745 0.021785977 -185.43 0 399500 -185.43 -185.43 0.0014162776 0.0027114384 0.00023952399 0.0012978705 -185.43 0 399600 -185.43 -185.43 0.00033681179 0.00052769694 6.9547347e-05 0.00041319109 -185.43 0 399700 -185.43 -185.43 1.0496972e-05 0.00028850576 -0.00027087015 1.3855309e-05 -185.43 0 399797 -185.43 -185.43 -2.2499066e-07 -8.8443712e-07 -9.1978514e-07 1.1292503e-06 -185.43 0 Loop time of 11.0966 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.428068325 -185.429999215 -185.429999215 Force two-norm initial, final = 0.511853 7.14136e-09 Force max component initial, final = 0.481764 4.71308e-09 Final line search alpha, max atom move = 1 4.71308e-09 Iterations, force evaluations = 822 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2799 | 9.2799 | 9.2799 | 0.0 | 83.63 Neigh | 0.76642 | 0.76642 | 0.76642 | 0.0 | 6.91 Comm | 0.32285 | 0.32285 | 0.32285 | 0.0 | 2.91 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.022051 | 0.022051 | 0.022051 | 0.0 | 0.20 Other | | 0.7051 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 172 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 : 399797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399797 -185.47919 -185.47919 -16.564041 30.458481 8.3906524 -88.541258 -185.47919 0 399800 -185.47938 -185.47938 -25.353097 -90.858928 9.3331375 5.4665004 -185.47938 0 399900 -185.48049 -185.48049 -0.55459475 -0.79363429 -1.1502527 0.2801027 -185.48049 0 400000 -185.48053 -185.48053 0.067682284 0.072633238 0.2926835 -0.16226989 -185.48053 0 400100 -185.48053 -185.48053 -0.01869295 -0.014742436 -0.036963816 -0.0043725989 -185.48053 0 400200 -185.48053 -185.48053 -0.043117543 -0.066338173 -0.020288163 -0.042726295 -185.48053 0 400300 -185.48053 -185.48053 -0.002337998 -0.0040945242 0.00015821754 -0.0030776874 -185.48053 0 400400 -185.48053 -185.48053 -0.00019061457 0.00030345271 -0.00044648963 -0.0004288068 -185.48053 0 400500 -185.48053 -185.48053 1.1707474e-05 2.0449457e-05 3.5028057e-05 -2.0355091e-05 -185.48053 0 400519 -185.48053 -185.48053 6.8913815e-06 3.2482536e-06 6.1889798e-06 1.1236911e-05 -185.48053 0 Loop time of 9.93397 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.479189298 -185.480528741 -185.480528741 Force two-norm initial, final = 0.398442 2.05149e-07 Force max component initial, final = 0.369371 5.20881e-08 Final line search alpha, max atom move = 0.5 2.60441e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2775 | 8.2775 | 8.2775 | 0.0 | 83.32 Neigh | 0.7676 | 0.7676 | 0.7676 | 0.0 | 7.73 Comm | 0.28235 | 0.28235 | 0.28235 | 0.0 | 2.84 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.02 Other | | 0.6048 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 191 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 : 400519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400519 -185.51909 -185.51909 -12.791695 18.25259 12.587538 -69.215212 -185.51909 0 400600 -185.5199 -185.5199 6.7150237 9.7821568 7.742355 2.6205593 -185.5199 0 400700 -185.51993 -185.51993 0.072584123 0.04892673 0.066476953 0.10234869 -185.51993 0 400800 -185.51993 -185.51993 -0.022912457 0.052023108 -0.17552169 0.054761211 -185.51993 0 400900 -185.51993 -185.51993 0.015179571 0.060415286 -0.11938993 0.10451336 -185.51993 0 401000 -185.51993 -185.51993 0.0012273454 -0.00019713649 0.006084286 -0.0022051132 -185.51993 0 401026 -185.51993 -185.51993 -0.0015621316 -0.0050295155 -0.00091673787 0.0012598585 -185.51993 0 Loop time of 6.78 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.51909127 -185.519926635 -185.519926635 Force two-norm initial, final = 0.308211 2.27405e-05 Force max component initial, final = 0.288701 2.0973e-05 Final line search alpha, max atom move = 1 2.0973e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.432 | 5.432 | 5.432 | 0.0 | 80.12 Neigh | 0.48437 | 0.48437 | 0.48437 | 0.0 | 7.14 Comm | 0.30587 | 0.30587 | 0.30587 | 0.0 | 4.51 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.021389 | 0.021389 | 0.021389 | 0.0 | 0.32 Other | | 0.5362 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 401026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401026 -185.54546 -185.54546 -12.521138 4.5011774 7.6907288 -49.755321 -185.54546 0 401100 -185.54583 -185.54583 -2.4841858 0.13684135 -0.13464256 -7.4547563 -185.54583 0 401200 -185.54586 -185.54586 0.029744472 0.14708861 0.089986349 -0.14784155 -185.54586 0 401300 -185.54586 -185.54586 -0.0023687008 0.021411052 -0.032612228 0.0040950738 -185.54586 0 401400 -185.54586 -185.54586 0.006705897 0.0076363476 0.006748533 0.0057328105 -185.54586 0 401500 -185.54586 -185.54586 0.0021253129 0.0017506234 0.00035024894 0.0042750663 -185.54586 0 401600 -185.54586 -185.54586 3.6820342e-05 -0.00071219392 -0.00046936759 0.0012920225 -185.54586 0 401700 -185.54586 -185.54586 2.941596e-05 0.00012096167 3.427089e-05 -6.6984677e-05 -185.54586 0 401800 -185.54586 -185.54586 -5.6257762e-05 -3.2031813e-05 -0.00013720808 4.6660987e-07 -185.54586 0 401822 -185.54586 -185.54586 0.00012879311 0.00013527922 0.00015013419 0.00010096591 -185.54586 0 Loop time of 10.776 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545460657 -185.545861843 -185.545861843 Force two-norm initial, final = 0.214154 9.46693e-07 Force max component initial, final = 0.207508 6.26056e-07 Final line search alpha, max atom move = 1 6.26056e-07 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0891 | 9.0891 | 9.0891 | 0.0 | 84.35 Neigh | 0.71893 | 0.71893 | 0.71893 | 0.0 | 6.67 Comm | 0.3704 | 0.3704 | 0.3704 | 0.0 | 3.44 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.02 Other | | 0.5957 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 172 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 : 401822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401822 -185.55691 -185.55691 -9.8855462 -14.638009 9.1802785 -24.198908 -185.55691 0 401900 -185.557 -185.557 0.085063433 0.24451496 0.20824368 -0.19756834 -185.557 0 402000 -185.55701 -185.55701 0.02597593 0.21669958 -0.086965154 -0.051806634 -185.55701 0 402100 -185.55701 -185.55701 -0.071316963 -0.18792341 0.0021007746 -0.02812825 -185.55701 0 402200 -185.55701 -185.55701 -0.18621796 -0.4742343 -0.066536698 -0.017882893 -185.55701 0 402300 -185.55701 -185.55701 -0.0079914458 -0.0082905118 -0.0072891267 -0.008394699 -185.55701 0 402400 -185.55701 -185.55701 -0.0010198606 0.0009785629 -0.0042766087 0.00023846409 -185.55701 0 402443 -185.55701 -185.55701 0.0021472638 0.0074673504 -0.0052145858 0.0041890267 -185.55701 0 Loop time of 7.96203 on 1 procs for 621 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.556905554 -185.557007878 -185.557007878 Force two-norm initial, final = 0.12527 4.20637e-05 Force max component initial, final = 0.100912 3.11389e-05 Final line search alpha, max atom move = 1 3.11389e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2175 | 7.2175 | 7.2175 | 0.0 | 90.65 Neigh | 0.071532 | 0.071532 | 0.071532 | 0.0 | 0.90 Comm | 0.15671 | 0.15671 | 0.15671 | 0.0 | 1.97 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.02 Other | | 0.5149 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4696 ave 4696 max 4696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 402443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402443 -185.55326 -185.55326 -5.12415 -30.946235 10.239667 5.3341182 -185.55326 0 402500 -185.5533 -185.5533 0.84033471 0.60231055 0.89150102 1.0271925 -185.5533 0 402600 -185.5533 -185.5533 -0.095775068 -0.17101376 -0.26075552 0.14444407 -185.5533 0 402700 -185.5533 -185.5533 0.064059783 0.15442535 0.099096614 -0.06134261 -185.5533 0 402800 -185.5533 -185.5533 0.00049061345 0.0034182093 0.024123877 -0.026070246 -185.5533 0 402900 -185.5533 -185.5533 0.062341712 0.044821585 0.050502049 0.091701502 -185.5533 0 403000 -185.5533 -185.5533 -0.002481293 0.0060288887 0.0033608876 -0.016833655 -185.5533 0 403100 -185.5533 -185.5533 -0.00069384516 -0.00087867126 -0.00047940308 -0.00072346116 -185.5533 0 403200 -185.5533 -185.5533 -5.7388618e-05 -4.455732e-05 -5.2685552e-05 -7.4922981e-05 -185.5533 0 403235 -185.5533 -185.5533 -0.00012571943 -0.00027198672 -1.3367524e-05 -9.1804055e-05 -185.5533 0 Loop time of 10.0463 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 = -185.553264143 -185.553296584 -185.553296584 Force two-norm initial, final = 0.137967 1.20711e-06 Force max component initial, final = 0.129038 1.13429e-06 Final line search alpha, max atom move = 1 1.13429e-06 Iterations, force evaluations = 792 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9954 | 8.9954 | 8.9954 | 0.0 | 89.54 Neigh | 0.17649 | 0.17649 | 0.17649 | 0.0 | 1.76 Comm | 0.15631 | 0.15631 | 0.15631 | 0.0 | 1.56 Output | 0.016636 | 0.016636 | 0.016636 | 0.0 | 0.17 Modify | 0.017971 | 0.017971 | 0.017971 | 0.0 | 0.18 Other | | 0.6834 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 403235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403235 -185.53563 -185.53563 7.6682123 -37.035586 28.346991 31.693232 -185.53563 0 403300 -185.53583 -185.53583 -0.13956156 -0.15366434 -0.012143638 -0.2528767 -185.53583 0 403400 -185.53584 -185.53584 0.32428617 0.27877231 0.15845655 0.53562966 -185.53584 0 403500 -185.53584 -185.53584 0.054132629 -0.14714806 0.049569654 0.25997629 -185.53584 0 403600 -185.53584 -185.53584 0.083147967 0.14441276 0.18214801 -0.077116871 -185.53584 0 403700 -185.53584 -185.53584 -0.003028394 -0.0044098761 -0.0064251498 0.0017498439 -185.53584 0 403744 -185.53584 -185.53584 -0.0010311083 -0.0021762648 -0.005549239 0.0046321788 -185.53584 0 Loop time of 6.53841 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.535625564 -185.535840814 -185.535840814 Force two-norm initial, final = 0.23664 3.1583e-05 Force max component initial, final = 0.154425 2.31356e-05 Final line search alpha, max atom move = 1 2.31356e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7209 | 5.7209 | 5.7209 | 0.0 | 87.50 Neigh | 0.13345 | 0.13345 | 0.13345 | 0.0 | 2.04 Comm | 0.20819 | 0.20819 | 0.20819 | 0.0 | 3.18 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.021391 | 0.021391 | 0.021391 | 0.0 | 0.33 Other | | 0.4543 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 403744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403744 -185.50717 -185.50717 5.3058468 -57.158048 26.763716 46.311872 -185.50717 0 403800 -185.50759 -185.50759 3.6239028 3.3411429 1.3520716 6.1784938 -185.50759 0 403900 -185.50761 -185.50761 -0.49015452 -1.0859297 -0.36776593 -0.016767986 -185.50761 0 404000 -185.50761 -185.50761 0.053628113 0.1328209 -0.092889394 0.12095284 -185.50761 0 404100 -185.50761 -185.50761 -0.02663271 0.15469445 -0.1941124 -0.040480185 -185.50761 0 404200 -185.50761 -185.50761 0.00026900736 -0.00033882553 -0.00034297085 0.0014888185 -185.50761 0 404300 -185.50761 -185.50761 2.4270498e-05 2.5588931e-05 3.8566198e-05 8.656364e-06 -185.50761 0 404400 -185.50761 -185.50761 1.7807174e-06 2.7233234e-06 1.9022602e-06 7.165687e-07 -185.50761 0 404500 -185.50761 -185.50761 8.3315445e-09 -3.5674702e-08 5.8083825e-08 2.5855106e-09 -185.50761 0 404600 -185.50761 -185.50761 9.9986576e-11 -4.829581e-11 1.6805578e-10 1.8019976e-10 -185.50761 0 404690 -185.50761 -185.50761 -1.2195508e-10 2.200326e-10 -2.3867027e-10 -3.4722758e-10 -185.50761 0 Loop time of 12.1542 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.507165464 -185.507614491 -185.507614491 Force two-norm initial, final = 0.328926 2.17489e-12 Force max component initial, final = 0.238345 1.44771e-12 Final line search alpha, max atom move = 1 1.44771e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.624 | 10.624 | 10.624 | 0.0 | 87.41 Neigh | 0.52501 | 0.52501 | 0.52501 | 0.0 | 4.32 Comm | 0.28185 | 0.28185 | 0.28185 | 0.0 | 2.32 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.022186 | 0.022186 | 0.022186 | 0.0 | 0.18 Other | | 0.7005 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 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 : 404690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404690 -185.47812 -185.47812 14.22772 -0.80155348 -8.613099 52.097812 -185.47812 0 404700 -185.47843 -185.47843 4.8711029 -14.214342 17.97184 10.855811 -185.47843 0 404800 -185.47855 -185.47855 1.428231 0.6566043 0.70604777 2.9220409 -185.47855 0 404900 -185.47856 -185.47856 -0.011500883 0.027316656 -0.020677934 -0.041141371 -185.47856 0 405000 -185.47856 -185.47856 -0.0075014931 -0.02113686 -0.0080115042 0.0066438844 -185.47856 0 405100 -185.47856 -185.47856 -0.011333556 0.084490883 -0.1089346 -0.0095569514 -185.47856 0 405200 -185.47856 -185.47856 -1.7041086e-05 -1.9853249e-05 -6.0211018e-06 -2.5248907e-05 -185.47856 0 405300 -185.47856 -185.47856 -4.3494872e-06 -4.4827171e-05 3.6963572e-05 -5.184863e-06 -185.47856 0 405400 -185.47856 -185.47856 -3.1366099e-07 -3.032503e-07 -3.1377721e-07 -3.2395546e-07 -185.47856 0 405431 -185.47856 -185.47856 2.5380098e-08 1.8680056e-07 -1.1278811e-07 2.1278438e-09 -185.47856 0 Loop time of 9.83286 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.47811661 -185.478560129 -185.478560129 Force two-norm initial, final = 0.224113 9.1666e-10 Force max component initial, final = 0.217255 7.79096e-10 Final line search alpha, max atom move = 1 7.79096e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4708 | 8.4708 | 8.4708 | 0.0 | 86.15 Neigh | 0.43951 | 0.43951 | 0.43951 | 0.0 | 4.47 Comm | 0.20022 | 0.20022 | 0.20022 | 0.0 | 2.04 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.021896 | 0.021896 | 0.021896 | 0.0 | 0.22 Other | | 0.7002 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 118 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405431 -185.43795 -185.43795 9.4168576 -61.638416 22.089385 67.799605 -185.43795 0 405500 -185.43877 -185.43877 2.769617 2.9555024 5.0150738 0.3382747 -185.43877 0 405600 -185.4388 -185.4388 -0.0048547886 0.11400981 0.083876753 -0.21245093 -185.4388 0 405700 -185.4388 -185.4388 -0.3793745 -0.51415438 -0.20049737 -0.42347175 -185.4388 0 405800 -185.4388 -185.4388 -0.00015124151 -0.001366227 0.00096148988 -4.8987439e-05 -185.4388 0 405900 -185.4388 -185.4388 -0.00012137906 8.7503738e-06 -1.152256e-05 -0.00036136501 -185.4388 0 406000 -185.4388 -185.4388 -3.1571182e-06 9.8601715e-05 -8.1249636e-05 -2.6823433e-05 -185.4388 0 406100 -185.4388 -185.4388 -1.7209811e-08 -5.4925389e-08 1.5156528e-07 -1.4826932e-07 -185.4388 0 406129 -185.4388 -185.4388 -1.1842928e-08 -4.9795073e-08 2.7302814e-08 -1.3036527e-08 -185.4388 0 Loop time of 9.28668 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.437950957 -185.438799105 -185.438799105 Force two-norm initial, final = 0.397264 7.41968e-10 Force max component initial, final = 0.282769 2.07771e-10 Final line search alpha, max atom move = 0.5 1.03886e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8685 | 7.8685 | 7.8685 | 0.0 | 84.73 Neigh | 0.51551 | 0.51551 | 0.51551 | 0.0 | 5.55 Comm | 0.23929 | 0.23929 | 0.23929 | 0.0 | 2.58 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.02 Other | | 0.6617 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406129 -185.39577 -185.39577 14.417674 -54.80641 21.326953 76.732477 -185.39577 0 406200 -185.39669 -185.39669 4.296051 0.6172581 3.1197664 9.1511286 -185.39669 0 406300 -185.39674 -185.39674 -0.046264878 0.012124689 -0.16597604 0.015056723 -185.39674 0 406400 -185.39674 -185.39674 0.22775402 0.073679495 0.47326434 0.13631822 -185.39674 0 406500 -185.39674 -185.39674 -0.040353545 -0.039286641 -0.048567398 -0.033206595 -185.39674 0 406600 -185.39674 -185.39674 0.0001298257 0.00021827607 8.2969244e-05 8.8231792e-05 -185.39674 0 406700 -185.39674 -185.39674 -1.3212148e-05 -1.8471508e-05 -1.3480541e-05 -7.6843955e-06 -185.39674 0 406800 -185.39674 -185.39674 6.8133165e-08 8.9787039e-08 5.2760617e-08 6.1851839e-08 -185.39674 0 406900 -185.39674 -185.39674 1.89253e-09 2.3898632e-09 1.4577479e-09 1.829979e-09 -185.39674 0 406937 -185.39674 -185.39674 1.740036e-09 3.529713e-09 3.1687454e-09 -1.4783502e-09 -185.39674 0 Loop time of 11.0136 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.395766545 -185.396743898 -185.396743898 Force two-norm initial, final = 0.407908 2.22053e-11 Force max component initial, final = 0.320054 1.47292e-11 Final line search alpha, max atom move = 1 1.47292e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3419 | 9.3419 | 9.3419 | 0.0 | 84.82 Neigh | 0.63463 | 0.63463 | 0.63463 | 0.0 | 5.76 Comm | 0.27042 | 0.27042 | 0.27042 | 0.0 | 2.46 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.02 Other | | 0.7647 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 192 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 : 406937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406937 -185.3545 -185.3545 16.43963 -47.292482 20.527947 76.083425 -185.3545 0 407000 -185.35536 -185.35536 0.49468123 -0.7819892 0.52226156 1.7437713 -185.35536 0 407100 -185.35541 -185.35541 0.032298456 -0.25772 -0.54484414 0.89945951 -185.35541 0 407200 -185.35542 -185.35542 0.0068057855 0.070222278 -0.07428657 0.024481649 -185.35542 0 407300 -185.35542 -185.35542 0.0061522462 -0.054824283 0.025896811 0.04738421 -185.35542 0 407400 -185.35542 -185.35542 0.00050144161 0.00073460448 0.00039779198 0.00037192836 -185.35542 0 407500 -185.35542 -185.35542 4.5359069e-06 -2.5899463e-05 2.839703e-05 1.1110154e-05 -185.35542 0 407600 -185.35542 -185.35542 2.9912764e-08 2.0171834e-07 -3.1073619e-07 1.9875614e-07 -185.35542 0 407700 -185.35542 -185.35542 1.0632365e-08 1.7601466e-08 1.3798162e-08 4.9746744e-10 -185.35542 0 407790 -185.35542 -185.35542 -1.3030695e-09 -1.0888445e-09 2.4984524e-10 -3.0702091e-09 -185.35542 0 Loop time of 11.8742 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.354495927 -185.355421788 -185.355421788 Force two-norm initial, final = 0.388106 1.46431e-11 Force max component initial, final = 0.31739 1.28061e-11 Final line search alpha, max atom move = 1 1.28061e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8665 | 9.8665 | 9.8665 | 0.0 | 83.09 Neigh | 0.90023 | 0.90023 | 0.90023 | 0.0 | 7.58 Comm | 0.32137 | 0.32137 | 0.32137 | 0.0 | 2.71 Output | 0.020746 | 0.020746 | 0.020746 | 0.0 | 0.17 Modify | 0.018114 | 0.018114 | 0.018114 | 0.0 | 0.15 Other | | 0.7473 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 248 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407790 -185.31741 -185.31741 15.098802 -41.399176 17.476041 69.219543 -185.31741 0 407800 -185.31791 -185.31791 0.089142869 -10.672215 6.1396013 4.8000427 -185.31791 0 407900 -185.31812 -185.31812 1.3749429 0.87719512 2.5839777 0.66365586 -185.31812 0 408000 -185.31815 -185.31815 -2.151025 -2.8783335 -1.3917555 -2.182986 -185.31815 0 408100 -185.31817 -185.31817 0.63151321 0.5039675 0.54111982 0.84945231 -185.31817 0 408200 -185.31817 -185.31817 0.1209885 0.028527404 0.22110262 0.11333548 -185.31817 0 408300 -185.31817 -185.31817 0.032269504 0.096957144 0.0042397762 -0.0043884098 -185.31817 0 408400 -185.31817 -185.31817 0.0036299456 0.010868204 0.012068575 -0.012046942 -185.31817 0 408500 -185.31817 -185.31817 0.032717475 0.029433564 0.033421092 0.035297768 -185.31817 0 408600 -185.31817 -185.31817 -0.00054402475 0.0012260649 -0.0020500235 -0.00080811571 -185.31817 0 408626 -185.31817 -185.31817 1.7235657e-05 0.00011587793 -3.7093552e-05 -2.7077404e-05 -185.31817 0 Loop time of 11.723 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.317414613 -185.318168298 -185.318168298 Force two-norm initial, final = 0.348586 5.35557e-07 Force max component initial, final = 0.288802 4.8365e-07 Final line search alpha, max atom move = 1 4.8365e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3357 | 9.3357 | 9.3357 | 0.0 | 79.64 Neigh | 1.16 | 1.16 | 1.16 | 0.0 | 9.89 Comm | 0.43603 | 0.43603 | 0.43603 | 0.0 | 3.72 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.01 Other | | 0.7893 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 266 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408626 -185.28686 -185.28686 8.7917379 -43.131379 12.979283 56.52731 -185.28686 0 408700 -185.28735 -185.28735 -0.13584016 -0.025385787 -0.13640957 -0.24572513 -185.28735 0 408800 -185.28737 -185.28737 1.1112071 0.6967789 -0.07011873 2.7069611 -185.28737 0 408900 -185.28737 -185.28737 -0.43500529 -0.31722559 -0.79937946 -0.18841083 -185.28737 0 409000 -185.28737 -185.28737 0.025868629 0.082112954 0.0051715034 -0.009678571 -185.28737 0 409100 -185.28737 -185.28737 -0.0015971932 0.0027426158 0.01337481 -0.020909005 -185.28737 0 409200 -185.28737 -185.28737 -0.022950678 -0.035895932 -0.0044460334 -0.028510068 -185.28737 0 409300 -185.28737 -185.28737 0.0050603538 -0.0062700218 0.026295089 -0.0048440056 -185.28737 0 409360 -185.28737 -185.28737 -0.0061524215 -0.012622332 -0.0032100733 -0.002624859 -185.28737 0 Loop time of 9.58057 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.286858502 -185.287371321 -185.287371321 Force two-norm initial, final = 0.304865 5.55364e-05 Force max component initial, final = 0.235889 5.26893e-05 Final line search alpha, max atom move = 1 5.26893e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4893 | 8.4893 | 8.4893 | 0.0 | 88.61 Neigh | 0.34718 | 0.34718 | 0.34718 | 0.0 | 3.62 Comm | 0.19786 | 0.19786 | 0.19786 | 0.0 | 2.07 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.02 Other | | 0.5444 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 409360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409360 -185.26456 -185.26456 7.844776 -32.205344 9.0444903 46.695182 -185.26456 0 409400 -185.26485 -185.26485 -6.5884457 -8.663446 -10.212486 -0.88940528 -185.26485 0 409500 -185.2649 -185.2649 -1.8609038 -3.5612589 -3.3205836 1.2991309 -185.2649 0 409600 -185.26492 -185.26492 -0.87844695 -1.8012171 -1.6850667 0.85094297 -185.26492 0 409700 -185.26493 -185.26493 -0.56314458 -1.1416534 -1.0632533 0.51547296 -185.26493 0 409800 -185.26494 -185.26494 -0.008416004 -0.046554795 -0.03375801 0.055064793 -185.26494 0 409900 -185.26494 -185.26494 0.027896672 0.026721816 0.032841894 0.024126304 -185.26494 0 410000 -185.26494 -185.26494 0.00091204817 -0.0053180119 0.023674037 -0.015619881 -185.26494 0 410100 -185.26494 -185.26494 -4.9164902e-05 -4.7563418e-05 -5.0875914e-05 -4.9055375e-05 -185.26494 0 Loop time of 11.3687 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 = -185.26456283 -185.264939994 -185.264939994 Force two-norm initial, final = 0.241918 6.45647e-07 Force max component initial, final = 0.194877 2.12341e-07 Final line search alpha, max atom move = 1 2.12341e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5585 | 8.5585 | 8.5585 | 0.0 | 75.28 Neigh | 1.8149 | 1.8149 | 1.8149 | 0.0 | 15.96 Comm | 0.31495 | 0.31495 | 0.31495 | 0.0 | 2.77 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.01 Other | | 0.6786 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 424 Dangerous builds = 333 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410100 -185.2519 -185.2519 4.3615443 -17.28062 5.3453025 25.019951 -185.2519 0 410200 -185.252 -185.252 0.63482521 2.7037841 0.21554974 -1.0148582 -185.252 0 410300 -185.25201 -185.25201 -0.079201894 -0.013145771 0.12745756 -0.35191748 -185.25201 0 410400 -185.25201 -185.25201 0.058929282 0.07611443 0.082113835 0.018559581 -185.25201 0 410500 -185.25201 -185.25201 -0.047006385 0.0070492991 -0.098955141 -0.049113313 -185.25201 0 410600 -185.25201 -185.25201 -0.01892198 0.0027729636 -0.030490852 -0.029048052 -185.25201 0 410700 -185.25201 -185.25201 -0.004163403 -0.0033904798 -0.0017493993 -0.0073503299 -185.25201 0 410800 -185.25201 -185.25201 -0.0001563373 -0.00057628975 0.00023038187 -0.00012310402 -185.25201 0 410876 -185.25201 -185.25201 0.00034550119 0.00038429538 0.00041247567 0.00023973252 -185.25201 0 Loop time of 10.095 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.251898335 -185.252006827 -185.252006827 Force two-norm initial, final = 0.13039 2.57668e-06 Force max component initial, final = 0.104434 1.72178e-06 Final line search alpha, max atom move = 1 1.72178e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8487 | 8.8487 | 8.8487 | 0.0 | 87.65 Neigh | 0.19157 | 0.19157 | 0.19157 | 0.0 | 1.90 Comm | 0.38342 | 0.38342 | 0.38342 | 0.0 | 3.80 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.22 Other | | 0.6491 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 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 : 410876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410876 -185.24912 -185.24912 14.928519 9.9815066 8.0859704 26.718079 -185.24912 0 410900 -185.24917 -185.24917 0.15848083 -1.4142502 1.336536 0.55315668 -185.24917 0 411000 -185.24919 -185.24919 0.16211419 0.55323667 0.0099868924 -0.076880994 -185.24919 0 411100 -185.2492 -185.2492 -0.083071669 -0.31244901 -0.2144849 0.27771889 -185.2492 0 411200 -185.2492 -185.2492 -0.024849431 -0.18556341 -0.17740196 0.28841708 -185.2492 0 411300 -185.2492 -185.2492 0.17389704 0.29476608 -0.069456732 0.29638177 -185.2492 0 411400 -185.2492 -185.2492 0.091389108 0.43116223 -0.032099379 -0.12489553 -185.2492 0 411500 -185.2492 -185.2492 -0.15505316 -0.21145616 -0.16101843 -0.0926849 -185.2492 0 411600 -185.2492 -185.2492 0.0023651813 0.028836162 -0.025582581 0.0038419623 -185.2492 0 411700 -185.2492 -185.2492 -0.00030060876 -0.0002164934 -0.0002593831 -0.00042594979 -185.2492 0 411763 -185.2492 -185.2492 4.0664029e-05 -1.9832573e-06 9.1717702e-05 3.2257642e-05 -185.2492 0 Loop time of 11.4719 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.249119068 -185.249200512 -185.249200512 Force two-norm initial, final = 0.124246 6.96545e-07 Force max component initial, final = 0.111531 3.82908e-07 Final line search alpha, max atom move = 1 3.82908e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.109 | 10.109 | 10.109 | 0.0 | 88.12 Neigh | 0.34132 | 0.34132 | 0.34132 | 0.0 | 2.98 Comm | 0.26204 | 0.26204 | 0.26204 | 0.0 | 2.28 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.02 Other | | 0.7573 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 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 : 411763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411763 -185.25584 -185.25584 -6.5654905 -4.0790016 -3.8508197 -11.76665 -185.25584 0 411800 -185.25586 -185.25586 -0.32761638 -0.28023024 -0.26195056 -0.44066832 -185.25586 0 411900 -185.25586 -185.25586 0.22328236 0.3284122 0.20680151 0.13463338 -185.25586 0 412000 -185.25586 -185.25586 -1.2951016e-05 -0.0015637165 0.0039477106 -0.0024228471 -185.25586 0 412100 -185.25586 -185.25586 8.3445924e-07 4.698105e-05 1.5392557e-05 -5.9870229e-05 -185.25586 0 412200 -185.25586 -185.25586 -5.9418114e-05 5.8489509e-05 -0.00029509698 5.8353132e-05 -185.25586 0 412269 -185.25586 -185.25586 2.8209228e-06 -6.1404901e-06 8.2433223e-06 6.3599362e-06 -185.25586 0 Loop time of 6.75274 on 1 procs for 506 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 = -185.255835184 -185.255861017 -185.255861017 Force two-norm initial, final = 0.0553649 5.07154e-08 Force max component initial, final = 0.0491246 3.44132e-08 Final line search alpha, max atom move = 1 3.44132e-08 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9906 | 5.9906 | 5.9906 | 0.0 | 88.71 Neigh | 0.10344 | 0.10344 | 0.10344 | 0.0 | 1.53 Comm | 0.16657 | 0.16657 | 0.16657 | 0.0 | 2.47 Output | 0.016518 | 0.016518 | 0.016518 | 0.0 | 0.24 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.02 Other | | 0.4746 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 34 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 : 412269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412269 -185.27125 -185.27125 -9.4201553 12.06288 -8.8914418 -31.431904 -185.27125 0 412300 -185.27139 -185.27139 0.12556449 0.12640046 -0.072122283 0.32241529 -185.27139 0 412400 -185.2714 -185.2714 -0.21819512 0.33360423 -2.2074344 1.2192448 -185.2714 0 412500 -185.2714 -185.2714 -0.017496082 -0.011978815 -0.16462566 0.12411623 -185.2714 0 412600 -185.2714 -185.2714 -0.021352371 0.096963795 0.26426053 -0.42528143 -185.2714 0 412700 -185.2714 -185.2714 -0.00955546 0.0017679574 0.015051304 -0.045485642 -185.2714 0 412800 -185.2714 -185.2714 0.00094356569 0.00056069489 0.00020178471 0.0020682175 -185.2714 0 412900 -185.2714 -185.2714 -0.00023543861 -2.1308811e-05 -0.00017647159 -0.00050853542 -185.2714 0 413000 -185.2714 -185.2714 7.2689508e-06 4.1146559e-05 3.8178791e-05 -5.7518498e-05 -185.2714 0 413033 -185.2714 -185.2714 6.3978983e-08 1.1788262e-07 -5.7690061e-08 1.3174439e-07 -185.2714 0 Loop time of 9.89812 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.271252796 -185.271402818 -185.271402818 Force two-norm initial, final = 0.147207 3.04421e-08 Force max component initial, final = 0.131217 7.0684e-09 Final line search alpha, max atom move = 0.5 3.5342e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5227 | 8.5227 | 8.5227 | 0.0 | 86.10 Neigh | 0.37717 | 0.37717 | 0.37717 | 0.0 | 3.81 Comm | 0.27236 | 0.27236 | 0.27236 | 0.0 | 2.75 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.02 Other | | 0.724 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 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 : 413033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413033 -185.29535 -185.29535 -6.2628702 34.757199 -12.423355 -41.122454 -185.29535 0 413100 -185.29564 -185.29564 4.8167498 5.0360139 8.1185314 1.2957041 -185.29564 0 413200 -185.29566 -185.29566 -0.028076232 -0.027161784 -0.005360768 -0.051706146 -185.29566 0 413300 -185.29566 -185.29566 0.11667724 0.10188169 -0.068176525 0.31632657 -185.29566 0 413400 -185.29566 -185.29566 -0.01539551 -0.0046558498 -0.017012254 -0.024518426 -185.29566 0 413500 -185.29566 -185.29566 0.010316468 0.002128643 0.012051401 0.016769361 -185.29566 0 413600 -185.29566 -185.29566 -0.023712457 -0.0290412 -0.0032366183 -0.038859553 -185.29566 0 413700 -185.29566 -185.29566 0.0057380551 0.00046655444 -0.000665538 0.017413149 -185.29566 0 413800 -185.29566 -185.29566 -0.0016836892 -0.0043141532 0.0017683475 -0.002505262 -185.29566 0 413900 -185.29566 -185.29566 -1.9343472e-06 -8.2912059e-06 -1.4404574e-05 1.6892738e-05 -185.29566 0 414000 -185.29566 -185.29566 -3.0777272e-08 3.1951283e-07 6.5820013e-08 -4.7766466e-07 -185.29566 0 414049 -185.29566 -185.29566 1.9344858e-07 2.9156656e-07 2.125862e-07 7.6192966e-08 -185.29566 0 Loop time of 13.3589 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.295348246 -185.295656453 -185.295656453 Force two-norm initial, final = 0.2332 1.63762e-09 Force max component initial, final = 0.171656 1.21676e-09 Final line search alpha, max atom move = 1 1.21676e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.574 | 11.574 | 11.574 | 0.0 | 86.64 Neigh | 0.53885 | 0.53885 | 0.53885 | 0.0 | 4.03 Comm | 0.29213 | 0.29213 | 0.29213 | 0.0 | 2.19 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0020626 | 0.0020626 | 0.0020626 | 0.0 | 0.02 Other | | 0.9511 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 112 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414049 -185.32759 -185.32759 -11.200193 37.273364 -13.885931 -56.988012 -185.32759 0 414100 -185.32808 -185.32808 3.8695516 6.5673442 3.362664 1.6786465 -185.32808 0 414200 -185.32812 -185.32812 0.17250543 0.25277588 0.28425631 -0.019515894 -185.32812 0 414300 -185.32812 -185.32812 0.012355039 0.0025283236 -0.0058189299 0.040355722 -185.32812 0 414400 -185.32812 -185.32812 0.01217027 0.022141609 0.033759237 -0.019390036 -185.32812 0 414448 -185.32812 -185.32812 0.00022767198 0.00096825953 0.00056493017 -0.00085017376 -185.32812 0 Loop time of 5.94139 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.327590374 -185.328123402 -185.328123402 Force two-norm initial, final = 0.293524 1.092e-05 Force max component initial, final = 0.237863 4.04018e-06 Final line search alpha, max atom move = 1 4.04018e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4253 | 4.4253 | 4.4253 | 0.0 | 74.48 Neigh | 0.98644 | 0.98644 | 0.98644 | 0.0 | 16.60 Comm | 0.24889 | 0.24889 | 0.24889 | 0.0 | 4.19 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.01 Other | | 0.2798 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 188 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 : 414448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414448 -185.36538 -185.36538 -14.918733 40.566947 -17.763309 -67.559837 -185.36538 0 414500 -185.36609 -185.36609 0.62892039 0.6078173 0.65366779 0.62527609 -185.36609 0 414600 -185.36613 -185.36613 0.44053157 -0.49219292 0.69698082 1.1168068 -185.36613 0 414700 -185.36614 -185.36614 0.11123917 0.07726022 0.12252916 0.13392812 -185.36614 0 414800 -185.36614 -185.36614 0.039992024 0.020706282 0.031990256 0.067279532 -185.36614 0 414900 -185.36614 -185.36614 -0.023932936 -0.025602572 -0.018466231 -0.027730005 -185.36614 0 415000 -185.36614 -185.36614 -0.0095401356 -0.021828182 -0.047045882 0.040253657 -185.36614 0 415100 -185.36614 -185.36614 -0.0080698179 -0.0032274153 0.00045555669 -0.021437595 -185.36614 0 415200 -185.36614 -185.36614 -0.021636646 -0.0039777882 -0.0065348806 -0.05439727 -185.36614 0 415300 -185.36614 -185.36614 0.00031558109 0.00084800877 0.00013049514 -3.1760645e-05 -185.36614 0 415400 -185.36614 -185.36614 3.6811701e-05 0.00021875855 -4.659196e-05 -6.1731481e-05 -185.36614 0 415500 -185.36614 -185.36614 -1.146725e-05 2.455379e-05 -2.7901463e-06 -5.6165395e-05 -185.36614 0 415522 -185.36614 -185.36614 3.4925891e-07 9.7510555e-07 7.9987826e-07 -7.2720708e-07 -185.36614 0 Loop time of 14.2745 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.365378823 -185.366144074 -185.366144074 Force two-norm initial, final = 0.341309 5.73553e-08 Force max component initial, final = 0.281957 1.21765e-08 Final line search alpha, max atom move = 0.5 6.08825e-09 Iterations, force evaluations = 1074 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.04 | 12.04 | 12.04 | 0.0 | 84.34 Neigh | 0.77147 | 0.77147 | 0.77147 | 0.0 | 5.40 Comm | 0.38778 | 0.38778 | 0.38778 | 0.0 | 2.72 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.043067 | 0.043067 | 0.043067 | 0.0 | 0.30 Other | | 1.032 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 160 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 : 415522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415522 -185.40701 -185.40701 -18.160833 48.032285 -24.094747 -78.420037 -185.40701 0 415600 -185.40797 -185.40797 -6.0051356 -5.5716022 -11.088898 -1.3549066 -185.40797 0 415700 -185.408 -185.408 0.26852021 0.62898954 1.4176841 -1.2411131 -185.408 0 415800 -185.408 -185.408 -0.33980755 -0.7633854 -0.038385201 -0.21765207 -185.408 0 415900 -185.40801 -185.40801 0.50537968 0.37853592 0.76060714 0.37699596 -185.40801 0 416000 -185.40801 -185.40801 -0.029523206 -0.037823731 -0.018995427 -0.031750461 -185.40801 0 416100 -185.40801 -185.40801 -6.6457424e-05 0.00063392563 0.00028559175 -0.0011188897 -185.40801 0 416200 -185.40801 -185.40801 0.00027906786 0.00026569984 0.00037706894 0.0001944348 -185.40801 0 416300 -185.40801 -185.40801 -3.2347237e-07 -1.5707504e-06 4.6168892e-07 1.386444e-07 -185.40801 0 416400 -185.40801 -185.40801 -3.9523948e-09 -2.6062747e-09 -3.5401041e-09 -5.7108055e-09 -185.40801 0 416428 -185.40801 -185.40801 -5.6282015e-10 -2.1966575e-09 -2.1055995e-09 2.6137966e-09 -185.40801 0 Loop time of 11.9406 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.407012747 -185.408006111 -185.408006111 Force two-norm initial, final = 0.400921 1.72029e-11 Force max component initial, final = 0.327222 1.09079e-11 Final line search alpha, max atom move = 1 1.09079e-11 Iterations, force evaluations = 906 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.364 | 10.364 | 10.364 | 0.0 | 86.79 Neigh | 0.58977 | 0.58977 | 0.58977 | 0.0 | 4.94 Comm | 0.27999 | 0.27999 | 0.27999 | 0.0 | 2.34 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0018241 | 0.0018241 | 0.0018241 | 0.0 | 0.02 Other | | 0.7051 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 146 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 : 416428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416428 -185.44903 -185.44903 -17.997838 52.30762 -23.520826 -82.780307 -185.44903 0 416500 -185.45005 -185.45005 0.58116202 -5.5635198 6.0535928 1.253413 -185.45005 0 416600 -185.4501 -185.4501 -3.7466027 -6.1070692 -7.65178 2.5190413 -185.4501 0 416700 -185.45012 -185.45012 0.13970001 -0.096920152 0.024433915 0.49158627 -185.45012 0 416800 -185.45012 -185.45012 0.16128294 0.92049053 -0.2916524 -0.14498933 -185.45012 0 416900 -185.45012 -185.45012 -0.024851881 -0.012591941 -0.017644104 -0.044319597 -185.45012 0 417000 -185.45012 -185.45012 -0.066130324 -0.10012008 -0.035757724 -0.062513166 -185.45012 0 417100 -185.45012 -185.45012 -0.0058445131 -0.0044646571 -0.0065716762 -0.006497206 -185.45012 0 417110 -185.45012 -185.45012 -0.0058962399 -0.0091436138 -0.0039492156 -0.0045958901 -185.45012 0 Loop time of 9.56207 on 1 procs for 682 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.449029168 -185.450122816 -185.450122816 Force two-norm initial, final = 0.424352 5.50143e-05 Force max component initial, final = 0.345355 3.8127e-05 Final line search alpha, max atom move = 1 3.8127e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7078 | 7.7078 | 7.7078 | 0.0 | 80.61 Neigh | 1.0151 | 1.0151 | 1.0151 | 0.0 | 10.62 Comm | 0.22065 | 0.22065 | 0.22065 | 0.0 | 2.31 Output | 0.020645 | 0.020645 | 0.020645 | 0.0 | 0.22 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.01 Other | | 0.5965 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 212 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 : 417110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417110 -185.48797 -185.48797 -12.631634 51.514522 -21.717919 -67.691505 -185.48797 0 417200 -185.48875 -185.48875 -2.77618 -4.091875 -4.3397432 0.10307819 -185.48875 0 417300 -185.48878 -185.48878 -1.2546898 -2.3956156 -2.5707553 1.2023015 -185.48878 0 417400 -185.48879 -185.48879 -0.42721144 -0.98511417 -0.79892387 0.50240373 -185.48879 0 417500 -185.48879 -185.48879 0.034437342 0.020188611 0.032250759 0.050872657 -185.48879 0 417600 -185.48879 -185.48879 -0.014457082 0.042845821 -0.023662831 -0.062554235 -185.48879 0 417700 -185.48879 -185.48879 0.0083149645 0.011259704 0.0095673807 0.0041178086 -185.48879 0 417800 -185.48879 -185.48879 0.023442328 0.027484373 0.0080070068 0.034835604 -185.48879 0 417900 -185.48879 -185.48879 -0.00069738669 -0.0033409181 0.0027348693 -0.0014861113 -185.48879 0 417901 -185.48879 -185.48879 0.0013980655 0.00066583077 0.0017640053 0.0017643605 -185.48879 0 Loop time of 11.9624 on 1 procs for 791 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 = -185.487965766 -185.488788301 -185.488788301 Force two-norm initial, final = 0.370204 1.08099e-05 Force max component initial, final = 0.282352 7.36055e-06 Final line search alpha, max atom move = 1 7.36055e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5133 | 9.5133 | 9.5133 | 0.0 | 79.53 Neigh | 1.4004 | 1.4004 | 1.4004 | 0.0 | 11.71 Comm | 0.45304 | 0.45304 | 0.45304 | 0.0 | 3.79 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 0.02 Other | | 0.5934 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 337 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417901 -185.52013 -185.52013 -20.528088 40.522702 -31.075642 -71.031326 -185.52013 0 418000 -185.52083 -185.52083 -0.31700352 -0.23676679 -2.0083615 1.2941178 -185.52083 0 418100 -185.52085 -185.52085 0.09327422 0.41558732 0.45880146 -0.59456611 -185.52085 0 418200 -185.52086 -185.52086 -0.012748338 -0.076619939 -0.054939916 0.093314841 -185.52086 0 418300 -185.52086 -185.52086 -0.35024983 -0.19448927 -0.50284576 -0.35341445 -185.52086 0 418400 -185.52086 -185.52086 -0.01489166 0.012264493 -0.022974138 -0.033965335 -185.52086 0 418500 -185.52086 -185.52086 -0.00056506113 -0.00069027167 2.764338e-05 -0.0010325551 -185.52086 0 418600 -185.52086 -185.52086 -7.8728047e-07 6.7228256e-06 -7.0338912e-06 -2.0507758e-06 -185.52086 0 418700 -185.52086 -185.52086 3.8261829e-07 4.6035452e-07 2.8254518e-08 6.5924584e-07 -185.52086 0 418800 -185.52086 -185.52086 8.4189417e-11 -3.8823254e-10 -2.7852059e-10 9.1932138e-10 -185.52086 0 418857 -185.52086 -185.52086 7.0166288e-10 1.0856128e-09 4.2221369e-10 5.9716211e-10 -185.52086 0 Loop time of 12.7632 on 1 procs for 956 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 = -185.520134721 -185.520856156 -185.520856156 Force two-norm initial, final = 0.367907 7.97344e-12 Force max component initial, final = 0.296247 4.52555e-12 Final line search alpha, max atom move = 1 4.52555e-12 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 85.87 Neigh | 0.68809 | 0.68809 | 0.68809 | 0.0 | 5.39 Comm | 0.29537 | 0.29537 | 0.29537 | 0.0 | 2.31 Output | 0.020786 | 0.020786 | 0.020786 | 0.0 | 0.16 Modify | 0.0019736 | 0.0019736 | 0.0019736 | 0.0 | 0.02 Other | | 0.7975 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 158 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418857 -185.54203 -185.54203 -12.993854 34.833268 -21.860859 -51.953972 -185.54203 0 418900 -185.54236 -185.54236 -2.9690473 -3.3669079 -3.448997 -2.091237 -185.54236 0 419000 -185.5424 -185.5424 0.52052826 0.69474663 0.81906873 0.047769433 -185.5424 0 419100 -185.54241 -185.54241 -0.28665055 0.038526429 -0.70152195 -0.19695613 -185.54241 0 419200 -185.54241 -185.54241 0.024323824 0.010381975 -0.0006250133 0.06321451 -185.54241 0 419300 -185.54241 -185.54241 -0.063185444 -0.066901676 -0.074075021 -0.048579634 -185.54241 0 419400 -185.54241 -185.54241 -0.036138757 -0.035255175 -0.043968302 -0.029192792 -185.54241 0 419500 -185.54241 -185.54241 -0.00093477703 -0.00013092076 -0.0003018982 -0.0023715121 -185.54241 0 419600 -185.54241 -185.54241 1.7130955e-06 0.00072438081 -0.00069586546 -2.3376069e-05 -185.54241 0 419700 -185.54241 -185.54241 6.6669188e-07 1.4168067e-07 2.6644144e-07 1.5919535e-06 -185.54241 0 419800 -185.54241 -185.54241 -2.3933343e-08 -1.2680561e-07 1.1368476e-08 4.3637103e-08 -185.54241 0 419900 -185.54241 -185.54241 -9.0742544e-10 -8.5139094e-10 2.0200287e-09 -3.890914e-09 -185.54241 0 420000 -185.54241 -185.54241 -2.1853404e-09 -5.5067561e-09 -6.3439354e-09 5.2946703e-09 -185.54241 0 420043 -185.54241 -185.54241 -6.2290681e-10 -7.4694418e-10 -2.6039525e-10 -8.6138101e-10 -185.54241 0 Loop time of 16.0104 on 1 procs for 1186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.542026831 -185.542412037 -185.542412037 Force two-norm initial, final = 0.278214 6.91385e-12 Force max component initial, final = 0.216642 3.59221e-12 Final line search alpha, max atom move = 1 3.59221e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.488 | 13.488 | 13.488 | 0.0 | 84.24 Neigh | 1.0563 | 1.0563 | 1.0563 | 0.0 | 6.60 Comm | 0.39787 | 0.39787 | 0.39787 | 0.0 | 2.49 Output | 0.020882 | 0.020882 | 0.020882 | 0.0 | 0.13 Modify | 0.0023403 | 0.0023403 | 0.0023403 | 0.0 | 0.01 Other | | 1.045 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 230 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420043 -185.55059 -185.55059 7.5022178 33.150986 -10.444835 -0.19949832 -185.55059 0 420100 -185.55064 -185.55064 0.36212891 -1.2375127 1.2064294 1.11747 -185.55064 0 420200 -185.55065 -185.55065 0.22444063 -0.12587091 -0.13088824 0.93008104 -185.55065 0 420300 -185.55065 -185.55065 0.25996473 0.31810986 0.12994024 0.33184409 -185.55065 0 420400 -185.55065 -185.55065 -0.09727166 -0.11435937 -0.1077751 -0.069680514 -185.55065 0 420500 -185.55065 -185.55065 0.067068819 0.021061456 0.090691755 0.089453247 -185.55065 0 420600 -185.55065 -185.55065 0.011688128 0.016677922 0.0033628691 0.015023594 -185.55065 0 420700 -185.55065 -185.55065 0.0022941196 -0.0039769429 0.0046648302 0.0061944715 -185.55065 0 420800 -185.55065 -185.55065 -0.00097538953 -0.00082794092 -0.0017121521 -0.00038607554 -185.55065 0 420900 -185.55065 -185.55065 -0.00027251281 2.9195135e-05 -0.00024186528 -0.00060486828 -185.55065 0 421000 -185.55065 -185.55065 1.2642493e-05 1.8568931e-05 1.1672657e-05 7.6858915e-06 -185.55065 0 421068 -185.55065 -185.55065 -3.592127e-06 -5.987615e-06 -3.5568712e-06 -1.2318948e-06 -185.55065 0 Loop time of 13.0196 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.55058646 -185.550650602 -185.550650602 Force two-norm initial, final = 0.145445 3.0105e-08 Force max component initial, final = 0.13822 2.49618e-08 Final line search alpha, max atom move = 1 2.49618e-08 Iterations, force evaluations = 1025 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 90.95 Neigh | 0.12689 | 0.12689 | 0.12689 | 0.0 | 0.97 Comm | 0.16772 | 0.16772 | 0.16772 | 0.0 | 1.29 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.042954 | 0.042954 | 0.042954 | 0.0 | 0.33 Other | | 0.8398 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 32 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 : 421068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421068 -185.54344 -185.54344 2.4622506 10.455911 -14.697718 11.628558 -185.54344 0 421100 -185.54347 -185.54347 0.24754399 0.027415561 -0.16222817 0.87744457 -185.54347 0 421200 -185.54347 -185.54347 0.046132742 -0.022078838 0.073610551 0.086866511 -185.54347 0 421300 -185.54348 -185.54348 0.05022979 0.14615962 0.014265472 -0.0097357239 -185.54348 0 421400 -185.54348 -185.54348 0.049156659 0.016076693 0.072400248 0.058993036 -185.54348 0 421500 -185.54348 -185.54348 -0.0040686251 0.017392242 -0.015409705 -0.014188412 -185.54348 0 421600 -185.54348 -185.54348 0.00016698951 0.00020507274 0.00010340156 0.00019249422 -185.54348 0 421700 -185.54348 -185.54348 1.2479562e-06 -4.8121639e-06 -4.7603023e-06 1.3316335e-05 -185.54348 0 421800 -185.54348 -185.54348 1.4198302e-08 4.3565864e-08 -9.1836921e-09 8.2127335e-09 -185.54348 0 421881 -185.54348 -185.54348 3.3670869e-10 -2.0080991e-09 4.8596112e-09 -1.841386e-09 -185.54348 0 Loop time of 10.2374 on 1 procs for 813 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 = -185.54343608 -185.543475063 -185.543475063 Force two-norm initial, final = 0.0902508 2.72222e-11 Force max component initial, final = 0.0612846 2.02652e-11 Final line search alpha, max atom move = 1 2.02652e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4109 | 9.4109 | 9.4109 | 0.0 | 91.93 Neigh | 0.024023 | 0.024023 | 0.024023 | 0.0 | 0.23 Comm | 0.13551 | 0.13551 | 0.13551 | 0.0 | 1.32 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.02 Other | | 0.6651 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 421881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421881 -185.52039 -185.52039 13.862566 -4.0029213 -7.3112021 52.901822 -185.52039 0 421900 -185.52065 -185.52065 2.3473048 1.2595362 3.4178253 2.3645528 -185.52065 0 422000 -185.52073 -185.52073 -0.7579469 -0.31504482 -0.2217587 -1.7370372 -185.52073 0 422100 -185.52074 -185.52074 0.45427662 0.34861475 0.31320684 0.70100827 -185.52074 0 422200 -185.52074 -185.52074 -0.070391514 -0.17471764 -0.23015776 0.19370085 -185.52074 0 422300 -185.52074 -185.52074 -0.046741102 -0.089680664 0.067702684 -0.11824533 -185.52074 0 422400 -185.52074 -185.52074 -8.5036983e-05 0.02234139 -0.0042452121 -0.018351289 -185.52074 0 422415 -185.52074 -185.52074 -0.0014316744 -0.0024202692 -0.0026697148 0.0007949608 -185.52074 0 Loop time of 7.47058 on 1 procs for 534 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 = -185.520390127 -185.520743587 -185.520743587 Force two-norm initial, final = 0.225866 1.84861e-05 Force max component initial, final = 0.220588 1.11337e-05 Final line search alpha, max atom move = 1 1.11337e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.852 | 5.852 | 5.852 | 0.0 | 78.33 Neigh | 0.93093 | 0.93093 | 0.93093 | 0.0 | 12.46 Comm | 0.23251 | 0.23251 | 0.23251 | 0.0 | 3.11 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.01 Other | | 0.4538 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 422415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422415 -185.48325 -185.48325 16.694849 -14.206716 -4.1942117 68.485473 -185.48325 0 422500 -185.484 -185.484 1.8812793 1.7437811 -2.1313703 6.0314271 -185.484 0 422600 -185.48402 -185.48402 0.29225522 -0.04437963 0.33906675 0.58207853 -185.48402 0 422700 -185.48402 -185.48402 0.1258122 -0.094772372 0.1132683 0.35894068 -185.48402 0 422800 -185.48402 -185.48402 -0.0062442873 -0.0063971818 -0.006147476 -0.006188204 -185.48402 0 422900 -185.48402 -185.48402 -0.0025484806 -0.0013953438 -0.0028077437 -0.0034423543 -185.48402 0 422921 -185.48402 -185.48402 0.00041128915 -0.0032373249 0.0025657315 0.0019054609 -185.48402 0 Loop time of 7.07952 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.483254192 -185.484019897 -185.484019897 Force two-norm initial, final = 0.297098 1.90397e-05 Force max component initial, final = 0.285602 1.35041e-05 Final line search alpha, max atom move = 1 1.35041e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7788 | 5.7788 | 5.7788 | 0.0 | 81.63 Neigh | 0.56822 | 0.56822 | 0.56822 | 0.0 | 8.03 Comm | 0.29308 | 0.29308 | 0.29308 | 0.0 | 4.14 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.01 Other | | 0.4382 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 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 : 422921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422921 -185.43517 -185.43517 20.548637 -27.08108 -0.40203614 89.129028 -185.43517 0 423000 -185.43639 -185.43639 0.21260458 -0.069741297 0.039640217 0.66791481 -185.43639 0 423100 -185.43643 -185.43643 0.082505454 0.097305491 -0.02034298 0.17055385 -185.43643 0 423200 -185.43643 -185.43643 -0.2015262 -0.12385738 -0.32720056 -0.15352065 -185.43643 0 423300 -185.43643 -185.43643 0.093080617 0.048289715 0.092829735 0.1381224 -185.43643 0 423400 -185.43643 -185.43643 -0.0013358217 -0.0031780894 -0.0011041733 0.00027479769 -185.43643 0 423478 -185.43643 -185.43643 -0.00017277304 -0.00019676473 -0.00016537888 -0.00015617552 -185.43643 0 Loop time of 7.58593 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 = -185.43517332 -185.436433361 -185.436433361 Force two-norm initial, final = 0.39473 1.88242e-06 Force max component initial, final = 0.371746 8.20997e-07 Final line search alpha, max atom move = 1 8.20997e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5796 | 6.5796 | 6.5796 | 0.0 | 86.73 Neigh | 0.38801 | 0.38801 | 0.38801 | 0.0 | 5.11 Comm | 0.15126 | 0.15126 | 0.15126 | 0.0 | 1.99 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.01 Other | | 0.4657 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 129 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 : 423478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423478 -185.37993 -185.37993 19.190557 -42.418166 0.5706837 99.419154 -185.37993 0 423500 -185.38128 -185.38128 -1.2518429 -5.3667204 2.0877031 -0.47651124 -185.38128 0 423600 -185.38151 -185.38151 -1.5608951 -2.2807135 -1.1630039 -1.2389679 -185.38151 0 423700 -185.38153 -185.38153 0.043036621 0.044309716 0.035788178 0.049011969 -185.38153 0 423800 -185.38153 -185.38153 -0.020418765 -0.020581248 -0.026126765 -0.014548283 -185.38153 0 423900 -185.38153 -185.38153 -0.0026043978 0.0027287805 0.0093892907 -0.019931265 -185.38153 0 424000 -185.38153 -185.38153 -0.00027294286 -0.00078755932 -0.0020331075 0.0020018383 -185.38153 0 424100 -185.38153 -185.38153 -0.00015006 -0.00026164845 -0.00012001422 -6.8517332e-05 -185.38153 0 424200 -185.38153 -185.38153 -7.1459687e-06 -7.1782545e-06 -7.2710173e-06 -6.9886342e-06 -185.38153 0 424216 -185.38153 -185.38153 -3.5273156e-09 -3.4291478e-09 1.2328563e-08 -1.9481362e-08 -185.38153 0 Loop time of 10.0733 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.379934096 -185.381527559 -185.381527559 Force two-norm initial, final = 0.457924 6.33585e-10 Force max component initial, final = 0.414742 1.41802e-10 Final line search alpha, max atom move = 0.5 7.0901e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3016 | 8.3016 | 8.3016 | 0.0 | 82.41 Neigh | 0.90569 | 0.90569 | 0.90569 | 0.0 | 8.99 Comm | 0.224 | 0.224 | 0.224 | 0.0 | 2.22 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 0.01 Other | | 0.6403 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 166 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424216 -185.32139 -185.32139 8.404718 -65.156874 -7.2298432 97.600872 -185.32139 0 424300 -185.32298 -185.32298 1.6515702 3.4572308 2.5365351 -1.0390553 -185.32298 0 424400 -185.32302 -185.32302 1.3256449 3.0369039 3.5151816 -2.5751508 -185.32302 0 424500 -185.32304 -185.32304 0.60432028 1.3095991 1.2354539 -0.73209217 -185.32304 0 424600 -185.32304 -185.32304 0.056703042 0.083075049 0.029218324 0.057815754 -185.32304 0 424700 -185.32304 -185.32304 0.11082639 0.094636959 0.081284041 0.15655818 -185.32304 0 424800 -185.32304 -185.32304 0.012456152 -0.045766639 0.0035360526 0.079599044 -185.32304 0 424900 -185.32304 -185.32304 -0.047348942 -0.062144459 -0.036695219 -0.043207149 -185.32304 0 425000 -185.32304 -185.32304 0.032972227 0.032161189 0.020597595 0.046157895 -185.32304 0 425100 -185.32304 -185.32304 -0.00033525301 0.001340135 0.0024188753 -0.0047647693 -185.32304 0 425200 -185.32304 -185.32304 -0.0013208808 -0.0015971997 -0.0012339924 -0.0011314504 -185.32304 0 425300 -185.32304 -185.32304 -2.6192841e-05 -0.000528505 0.00058287387 -0.00013294739 -185.32304 0 425400 -185.32304 -185.32304 9.0424769e-07 -4.5916508e-06 3.2632284e-06 4.0411655e-06 -185.32304 0 425500 -185.32304 -185.32304 1.4264628e-08 2.7802582e-07 -1.0960493e-07 -1.25627e-07 -185.32304 0 425597 -185.32304 -185.32304 -5.3546256e-10 -7.4440408e-10 -8.8279429e-12 -8.5315567e-10 -185.32304 0 Loop time of 19.3115 on 1 procs for 1381 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.321394157 -185.323044225 -185.323044225 Force two-norm initial, final = 0.497456 6.36855e-12 Force max component initial, final = 0.40723 3.5588e-12 Final line search alpha, max atom move = 1 3.5588e-12 Iterations, force evaluations = 1381 2761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.915 | 15.915 | 15.915 | 0.0 | 82.41 Neigh | 2.0167 | 2.0167 | 2.0167 | 0.0 | 10.44 Comm | 0.39611 | 0.39611 | 0.39611 | 0.0 | 2.05 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.0028374 | 0.0028374 | 0.0028374 | 0.0 | 0.01 Other | | 0.9808 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 402 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425597 -185.26344 -185.26344 14.361019 -57.115146 0.21079291 99.987411 -185.26344 0 425600 -185.26365 -185.26365 -3.3314926 27.005344 -59.871324 22.871502 -185.26365 0 425700 -185.26507 -185.26507 3.3676858 -4.6011021 5.0463348 9.6578247 -185.26507 0 425800 -185.26509 -185.26509 -0.17244026 -0.25341932 -0.1638327 -0.10006877 -185.26509 0 425900 -185.26509 -185.26509 0.1106787 0.11496911 0.099315803 0.1177512 -185.26509 0 426000 -185.26509 -185.26509 -0.0032118762 0.00048960073 0.0058252495 -0.015950479 -185.26509 0 426100 -185.26509 -185.26509 0.0034330776 0.0040747244 0.0013525149 0.0048719935 -185.26509 0 426187 -185.26509 -185.26509 -2.7662978e-05 -6.5559289e-05 -5.135162e-05 3.3921976e-05 -185.26509 0 Loop time of 8.20164 on 1 procs for 590 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 = -185.263442771 -185.265094667 -185.265094667 Force two-norm initial, final = 0.487761 7.55373e-07 Force max component initial, final = 0.417243 2.73707e-07 Final line search alpha, max atom move = 1 2.73707e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6954 | 6.6954 | 6.6954 | 0.0 | 81.63 Neigh | 0.81751 | 0.81751 | 0.81751 | 0.0 | 9.97 Comm | 0.17121 | 0.17121 | 0.17121 | 0.0 | 2.09 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.01 Other | | 0.5162 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 161 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426187 -185.20953 -185.20953 17.047953 -49.298154 1.6903207 98.751694 -185.20953 0 426200 -185.2107 -185.2107 1.9592879 1.4646453 0.82434061 3.5888777 -185.2107 0 426300 -185.21106 -185.21106 -6.7568605 -4.8852087 -11.356485 -4.0288874 -185.21106 0 426400 -185.21109 -185.21109 -0.21116324 0.46752042 -0.48694004 -0.61407009 -185.21109 0 426500 -185.21109 -185.21109 0.35075489 0.4912135 0.43096359 0.13008757 -185.21109 0 426600 -185.21109 -185.21109 0.0003077561 0.0069074527 -0.017982709 0.011998525 -185.21109 0 426700 -185.2111 -185.2111 -0.054796264 -0.13350954 -0.032086078 0.0012068223 -185.2111 0 426771 -185.2111 -185.2111 -0.0025019686 -0.00088064788 0.002176674 -0.0088019318 -185.2111 0 Loop time of 8.18008 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.209525808 -185.211095227 -185.211095227 Force two-norm initial, final = 0.467565 5.59584e-05 Force max component initial, final = 0.412163 3.67314e-05 Final line search alpha, max atom move = 1 3.67314e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6632 | 6.6632 | 6.6632 | 0.0 | 81.46 Neigh | 0.69757 | 0.69757 | 0.69757 | 0.0 | 8.53 Comm | 0.29051 | 0.29051 | 0.29051 | 0.0 | 3.55 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.01 Other | | 0.5274 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 426771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426771 -185.16209 -185.16209 25.003937 -41.196582 9.6561257 106.55227 -185.16209 0 426800 -185.16337 -185.16337 -4.0894537 -5.029544 -10.405088 3.1662705 -185.16337 0 426900 -185.16359 -185.16359 -0.22514586 0.31680183 0.9803072 -1.9725466 -185.16359 0 427000 -185.16362 -185.16362 -0.065260168 0.020913081 -0.0058131375 -0.21088045 -185.16362 0 427100 -185.16362 -185.16362 0.14712707 -0.029729651 0.12400963 0.34710124 -185.16362 0 427200 -185.16362 -185.16362 0.30914535 0.2609645 0.47823666 0.18823489 -185.16362 0 427300 -185.16362 -185.16362 0.13087108 0.14710766 0.022201164 0.22330441 -185.16362 0 427400 -185.16362 -185.16362 -0.033559886 0.042148127 0.027014621 -0.16984241 -185.16362 0 427500 -185.16362 -185.16362 0.092346578 0.025126305 0.13179443 0.120119 -185.16362 0 427600 -185.16362 -185.16362 -0.0010770017 -0.0011069914 -0.00062310475 -0.0015009088 -185.16362 0 427700 -185.16362 -185.16362 0.00024985401 0.00040656949 0.00015878504 0.00018420749 -185.16362 0 427800 -185.16362 -185.16362 -1.5772467e-06 -6.3605727e-07 -2.3249791e-06 -1.7707038e-06 -185.16362 0 427900 -185.16362 -185.16362 -3.2252456e-07 -6.5576542e-07 -6.5730357e-07 3.4549532e-07 -185.16362 0 428000 -185.16362 -185.16362 2.7999694e-07 2.799792e-07 2.0853687e-07 3.5147474e-07 -185.16362 0 428054 -185.16362 -185.16362 7.2588273e-08 1.0719117e-07 2.3434413e-07 -1.2377048e-07 -185.16362 0 Loop time of 16.945 on 1 procs for 1283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.162085762 -185.16361735 -185.16361735 Force two-norm initial, final = 0.484156 1.25467e-09 Force max component initial, final = 0.444831 9.78559e-10 Final line search alpha, max atom move = 1 9.78559e-10 Iterations, force evaluations = 1283 2565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.403 | 14.403 | 14.403 | 0.0 | 85.00 Neigh | 1.0207 | 1.0207 | 1.0207 | 0.0 | 6.02 Comm | 0.37095 | 0.37095 | 0.37095 | 0.0 | 2.19 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.059679 | 0.059679 | 0.059679 | 0.0 | 0.35 Other | | 1.09 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 188 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 : 428054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428054 -185.12351 -185.12351 9.7591985 -45.228818 3.0423687 71.464045 -185.12351 0 428100 -185.12427 -185.12427 -1.4408273 3.5268438 -7.1450464 -0.70427943 -185.12427 0 428200 -185.12434 -185.12434 -0.039593249 0.52120459 -0.018268153 -0.62171619 -185.12434 0 428300 -185.12434 -185.12434 0.033953917 -0.040522687 0.060690077 0.081694362 -185.12434 0 428400 -185.12434 -185.12434 -0.087640614 -0.25167433 -0.13253177 0.12128426 -185.12434 0 428500 -185.12434 -185.12434 0.001229433 0.0082279434 -0.0023779627 -0.0021616816 -185.12434 0 428600 -185.12434 -185.12434 -0.0045863021 -0.0022627433 -0.00059522637 -0.010900937 -185.12434 0 428700 -185.12434 -185.12434 0.008685432 0.007761242 0.0094099381 0.0088851159 -185.12434 0 428800 -185.12434 -185.12434 -6.0429151e-05 0.00011264823 2.8484061e-05 -0.00032241974 -185.12434 0 428900 -185.12434 -185.12434 -6.2895812e-07 -3.0700046e-06 2.9889968e-07 8.8423057e-07 -185.12434 0 428959 -185.12434 -185.12434 1.9999686e-06 4.0700456e-06 2.4010408e-06 -4.7118053e-07 -185.12434 0 Loop time of 11.7971 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.123507023 -185.124343096 -185.124343096 Force two-norm initial, final = 0.358177 2.02067e-08 Force max component initial, final = 0.298445 1.7003e-08 Final line search alpha, max atom move = 1 1.7003e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.402 | 10.402 | 10.402 | 0.0 | 88.18 Neigh | 0.26341 | 0.26341 | 0.26341 | 0.0 | 2.23 Comm | 0.26832 | 0.26832 | 0.26832 | 0.0 | 2.27 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.02 Other | | 0.861 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428959 -185.09375 -185.09375 12.590042 -39.969335 10.582119 67.157342 -185.09375 0 429000 -185.09425 -185.09425 1.3283593 2.4036451 -1.9651084 3.5465412 -185.09425 0 429100 -185.0943 -185.0943 -0.065669225 -1.3529476 -1.2499413 2.4058813 -185.0943 0 429200 -185.0943 -185.0943 -0.29129721 -0.067901579 -0.73265459 -0.073335442 -185.0943 0 429300 -185.09431 -185.09431 -0.021781646 -0.039407416 0.029905905 -0.055843427 -185.09431 0 429400 -185.09431 -185.09431 0.011400403 0.011755417 0.0059925427 0.016453251 -185.09431 0 429500 -185.09431 -185.09431 3.6494579e-05 9.008137e-05 2.3453732e-05 -4.0513652e-06 -185.09431 0 429600 -185.09431 -185.09431 3.0244616e-07 4.8080205e-06 -2.2603291e-07 -3.6746492e-06 -185.09431 0 429700 -185.09431 -185.09431 -4.4659777e-07 -3.7875022e-07 -4.9346394e-07 -4.6757915e-07 -185.09431 0 429717 -185.09431 -185.09431 -1.5435321e-07 8.6900381e-07 -1.4285073e-06 9.6443883e-08 -185.09431 0 Loop time of 9.93989 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.093745212 -185.094305288 -185.094305288 Force two-norm initial, final = 0.332623 7.00654e-09 Force max component initial, final = 0.280496 5.96664e-09 Final line search alpha, max atom move = 1 5.96664e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7656 | 8.7656 | 8.7656 | 0.0 | 88.19 Neigh | 0.35233 | 0.35233 | 0.35233 | 0.0 | 3.54 Comm | 0.2001 | 0.2001 | 0.2001 | 0.0 | 2.01 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.02 Other | | 0.6201 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 429717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429717 -185.07446 -185.07446 12.832254 -17.741597 9.4585483 46.779811 -185.07446 0 429800 -185.07472 -185.07472 -0.055918023 0.25855975 0.15229812 -0.57861194 -185.07472 0 429900 -185.07473 -185.07473 0.45951842 0.5933345 0.6880425 0.097178262 -185.07473 0 430000 -185.07473 -185.07473 -0.24146373 -0.13663622 -0.26382914 -0.32392583 -185.07473 0 430100 -185.07473 -185.07473 -0.003269162 -0.045466676 0.12933548 -0.093676291 -185.07473 0 430200 -185.07473 -185.07473 0.011927942 0.012273825 0.058370369 -0.034860367 -185.07473 0 430300 -185.07473 -185.07473 -0.0004205089 -0.0015401328 -0.00062907404 0.00090768017 -185.07473 0 430400 -185.07473 -185.07473 1.0163061e-06 1.8546368e-05 1.2786781e-05 -2.8284231e-05 -185.07473 0 430490 -185.07473 -185.07473 2.4421647e-07 -3.3269698e-07 8.018063e-07 2.6354009e-07 -185.07473 0 Loop time of 10.1683 on 1 procs for 773 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.07445677 -185.074729946 -185.074729946 Force two-norm initial, final = 0.215021 5.04155e-08 Force max component initial, final = 0.195412 1.15966e-08 Final line search alpha, max atom move = 0.5 5.79829e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7691 | 8.7691 | 8.7691 | 0.0 | 86.24 Neigh | 0.53258 | 0.53258 | 0.53258 | 0.0 | 5.24 Comm | 0.20124 | 0.20124 | 0.20124 | 0.0 | 1.98 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.021962 | 0.021962 | 0.021962 | 0.0 | 0.22 Other | | 0.6432 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430490 -185.06556 -185.06556 7.135932 -2.2977085 1.1618144 22.54369 -185.06556 0 430500 -185.06561 -185.06561 -1.1037203 0.99212829 -2.0985983 -2.2046909 -185.06561 0 430600 -185.06563 -185.06563 0.06887729 -0.074464471 0.061991138 0.2191052 -185.06563 0 430700 -185.06563 -185.06563 0.1446157 0.096254389 0.17280288 0.16478983 -185.06563 0 430800 -185.06563 -185.06563 -0.10176286 -0.10064722 -0.1567806 -0.047860765 -185.06563 0 430900 -185.06563 -185.06563 0.06752554 0.094012363 0.077452382 0.031111875 -185.06563 0 431000 -185.06563 -185.06563 0.00024545854 -0.14926015 0.022941347 0.12705518 -185.06563 0 431100 -185.06563 -185.06563 -0.0083406575 -0.024123489 -0.016294141 0.015395657 -185.06563 0 431200 -185.06563 -185.06563 -0.111268 -0.1260569 -0.13899022 -0.068756895 -185.06563 0 431300 -185.06563 -185.06563 -3.9466795e-05 3.6301556e-05 -0.00010839088 -4.6311065e-05 -185.06563 0 431400 -185.06563 -185.06563 -4.9596215e-05 -0.00015341867 -8.0852313e-05 8.5482343e-05 -185.06563 0 431482 -185.06563 -185.06563 -1.3597135e-07 -1.3676117e-06 1.1566256e-06 -1.9692798e-07 -185.06563 0 Loop time of 12.5629 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.065557477 -185.065628951 -185.065628951 Force two-norm initial, final = 0.0961297 1.15026e-08 Force max component initial, final = 0.0941829 5.71404e-09 Final line search alpha, max atom move = 1 5.71404e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.26 | 11.26 | 11.26 | 0.0 | 89.63 Neigh | 0.15063 | 0.15063 | 0.15063 | 0.0 | 1.20 Comm | 0.27303 | 0.27303 | 0.27303 | 0.0 | 2.17 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.083641 | 0.083641 | 0.083641 | 0.0 | 0.67 Other | | 0.795 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431482 -185.06753 -185.06753 3.2205818 3.4054372 4.3271374 1.9291707 -185.06753 0 431500 -185.06753 -185.06753 0.12151445 0.15666138 0.1070644 0.10081756 -185.06753 0 431600 -185.06753 -185.06753 0.013198028 -0.040638397 0.0027417369 0.077490744 -185.06753 0 431700 -185.06753 -185.06753 -0.018506918 -0.017105468 -0.019019263 -0.019396025 -185.06753 0 431703 -185.06753 -185.06753 -0.0036269954 -0.0028921028 1.059514e-05 -0.0079994787 -185.06753 0 Loop time of 2.80322 on 1 procs for 221 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 = -185.06752563 -185.067528267 -185.067528267 Force two-norm initial, final = 0.0247019 4.01991e-05 Force max component initial, final = 0.0180792 3.34233e-05 Final line search alpha, max atom move = 1 3.34233e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5768 | 2.5768 | 2.5768 | 0.0 | 91.92 Neigh | 0.0061843 | 0.0061843 | 0.0061843 | 0.0 | 0.22 Comm | 0.048432 | 0.048432 | 0.048432 | 0.0 | 1.73 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.02 Other | | 0.1713 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 431703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431703 -185.08014 -185.08014 1.489019 14.905002 3.1032667 -13.541212 -185.08014 0 431800 -185.0802 -185.0802 -0.14221176 -0.13118612 -0.23316355 -0.062285603 -185.0802 0 431900 -185.0802 -185.0802 -0.011244354 0.02164004 -0.11365108 0.058277978 -185.0802 0 432000 -185.0802 -185.0802 -0.010080444 0.027302449 0.10883643 -0.16638022 -185.0802 0 432100 -185.0802 -185.0802 -0.015587402 -0.039519557 -0.038817902 0.031575252 -185.0802 0 432200 -185.0802 -185.0802 -0.011703092 -0.014807558 -0.012658446 -0.007643271 -185.0802 0 432300 -185.0802 -185.0802 9.2312613e-05 -0.00096999987 -0.0038797967 0.0051267344 -185.0802 0 432301 -185.0802 -185.0802 -0.00058471937 0.00054641562 -0.0012681113 -0.0010324624 -185.0802 0 Loop time of 7.54376 on 1 procs for 598 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 = -185.080142814 -185.080202308 -185.080202308 Force two-norm initial, final = 0.0869613 8.27841e-06 Force max component initial, final = 0.0622761 5.29848e-06 Final line search alpha, max atom move = 1 5.29848e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8327 | 6.8327 | 6.8327 | 0.0 | 90.57 Neigh | 0.10913 | 0.10913 | 0.10913 | 0.0 | 1.45 Comm | 0.22755 | 0.22755 | 0.22755 | 0.0 | 3.02 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.02 Other | | 0.3729 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432301 -185.10312 -185.10312 -0.1063349 33.649869 -2.2066613 -31.762212 -185.10312 0 432400 -185.10333 -185.10333 -1.047198 -0.68821116 -0.7333043 -1.7200787 -185.10333 0 432500 -185.10334 -185.10334 0.0086060488 -0.0072107085 -0.019705591 0.052734446 -185.10334 0 432600 -185.10334 -185.10334 0.12517602 0.10688706 0.14389954 0.12474146 -185.10334 0 432700 -185.10334 -185.10334 8.316221e-05 0.00073566628 0.00038078701 -0.00086696665 -185.10334 0 432800 -185.10334 -185.10334 3.2188025e-06 -7.0759478e-06 -2.9946043e-05 4.6678398e-05 -185.10334 0 432900 -185.10334 -185.10334 2.0147259e-07 1.8445664e-06 -9.5113572e-07 -2.8901288e-07 -185.10334 0 432941 -185.10334 -185.10334 -3.6935539e-09 -1.034386e-07 -5.3419098e-08 1.4577703e-07 -185.10334 0 Loop time of 8.40031 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 = -185.103115209 -185.103337497 -185.103337497 Force two-norm initial, final = 0.195969 7.89616e-10 Force max component initial, final = 0.140596 6.09144e-10 Final line search alpha, max atom move = 1 6.09144e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4153 | 7.4153 | 7.4153 | 0.0 | 88.27 Neigh | 0.29614 | 0.29614 | 0.29614 | 0.0 | 3.53 Comm | 0.13972 | 0.13972 | 0.13972 | 0.0 | 1.66 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.02 Other | | 0.5477 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 78 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 : 432941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432941 -185.13529 -185.13529 -9.2293846 30.49152 -2.9946575 -55.185016 -185.13529 0 433000 -185.13579 -185.13579 4.5757325 4.9289733 5.8272856 2.9709387 -185.13579 0 433100 -185.13582 -185.13582 2.4134259 1.144629 1.5689883 4.5266603 -185.13582 0 433200 -185.13584 -185.13584 1.5299211 1.0366174 0.85227355 2.7008724 -185.13584 0 433300 -185.13585 -185.13585 0.12976075 -0.073783528 -0.016303838 0.47936961 -185.13585 0 433400 -185.13585 -185.13585 0.30689156 0.32251437 0.42577863 0.17238167 -185.13585 0 433500 -185.13585 -185.13585 -0.2019324 -0.40006304 -0.47733705 0.27160289 -185.13585 0 433600 -185.13585 -185.13585 -0.098718457 -0.14134498 -0.14346471 -0.011345683 -185.13585 0 433700 -185.13585 -185.13585 -0.035337121 0.050909315 -0.10690297 -0.050017713 -185.13585 0 433800 -185.13585 -185.13585 -0.0083908422 -0.01953941 -0.0073485903 0.0017154731 -185.13585 0 433900 -185.13585 -185.13585 -0.0033835141 -0.013205089 0.003577854 -0.00052330744 -185.13585 0 434000 -185.13585 -185.13585 -4.0086709e-05 -0.00085285203 0.00089173562 -0.00015914371 -185.13585 0 434100 -185.13585 -185.13585 -2.3318027e-08 6.1133092e-09 -1.4691256e-07 7.0845169e-08 -185.13585 0 434110 -185.13585 -185.13585 -1.6032e-05 -1.6951913e-05 -1.5346859e-05 -1.5797226e-05 -185.13585 0 Loop time of 16.7104 on 1 procs for 1169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.135294814 -185.135854536 -185.135854536 Force two-norm initial, final = 0.267798 1.1624e-07 Force max component initial, final = 0.23057 7.08069e-08 Final line search alpha, max atom move = 1 7.08069e-08 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.329 | 13.329 | 13.329 | 0.0 | 79.76 Neigh | 1.8832 | 1.8832 | 1.8832 | 0.0 | 11.27 Comm | 0.51764 | 0.51764 | 0.51764 | 0.0 | 3.10 Output | 0.020909 | 0.020909 | 0.020909 | 0.0 | 0.13 Modify | 0.0024102 | 0.0024102 | 0.0024102 | 0.0 | 0.01 Other | | 0.9576 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 440 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434110 -185.17604 -185.17604 -16.055607 34.47367 -7.1032827 -75.537207 -185.17604 0 434200 -185.17708 -185.17708 -0.76985638 -1.7908709 2.5518742 -3.0705725 -185.17708 0 434300 -185.1771 -185.1771 -0.18028694 0.076501271 0.045287774 -0.66264988 -185.1771 0 434400 -185.17711 -185.17711 0.046671114 -0.13486471 0.051252652 0.2236254 -185.17711 0 434500 -185.17711 -185.17711 -0.0039006966 -0.072673277 0.030796215 0.030174972 -185.17711 0 434600 -185.17711 -185.17711 -0.076336532 -0.13692716 -0.0101433 -0.081939139 -185.17711 0 434700 -185.17711 -185.17711 -0.026192776 -0.08176466 0.043983569 -0.040797238 -185.17711 0 434800 -185.17711 -185.17711 -0.00029241647 -0.00042351649 -0.00021487113 -0.0002388618 -185.17711 0 434900 -185.17711 -185.17711 -9.4074558e-05 8.7574384e-05 7.419927e-05 -0.00044399733 -185.17711 0 435000 -185.17711 -185.17711 -0.00052705209 -0.00042492878 -0.00041347465 -0.00074275283 -185.17711 0 435073 -185.17711 -185.17711 0.00015545147 4.9522931e-05 6.1807505e-05 0.00035502399 -185.17711 0 Loop time of 13.1117 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.176040866 -185.177112957 -185.177112957 Force two-norm initial, final = 0.353016 1.55568e-06 Force max component initial, final = 0.315559 1.48325e-06 Final line search alpha, max atom move = 1 1.48325e-06 Iterations, force evaluations = 963 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 83.12 Neigh | 0.92312 | 0.92312 | 0.92312 | 0.0 | 7.04 Comm | 0.51649 | 0.51649 | 0.51649 | 0.0 | 3.94 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.02 Other | | 0.7713 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 223 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435073 -185.22483 -185.22483 -26.803781 34.652464 -14.998071 -100.06574 -185.22483 0 435100 -185.226 -185.226 -4.1861668 -13.106248 -3.5868762 4.1346236 -185.226 0 435200 -185.22619 -185.22619 1.5456152 2.0778578 2.6868415 -0.12785372 -185.22619 0 435300 -185.22622 -185.22622 1.0847415 2.8024689 2.0312031 -1.5794474 -185.22622 0 435400 -185.22623 -185.22623 0.17709129 0.25706979 0.29212092 -0.017916836 -185.22623 0 435500 -185.22623 -185.22623 0.0071607752 0.2688093 0.14501782 -0.3923448 -185.22623 0 435600 -185.22623 -185.22623 0.0056276286 0.01013721 0.0032830142 0.003462662 -185.22623 0 435700 -185.22623 -185.22623 0.0005705778 -0.024763231 0.018872967 0.0076019967 -185.22623 0 435800 -185.22623 -185.22623 -0.00035986921 0.00035214916 0.0089710469 -0.010402804 -185.22623 0 435862 -185.22623 -185.22623 -5.4461637e-05 -1.3548201e-05 -2.9146663e-05 -0.00012069005 -185.22623 0 Loop time of 11.7095 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 = -185.224831009 -185.226233808 -185.226233808 Force two-norm initial, final = 0.45226 8.68907e-07 Force max component initial, final = 0.417919 5.04096e-07 Final line search alpha, max atom move = 1 5.04096e-07 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9748 | 8.9748 | 8.9748 | 0.0 | 76.65 Neigh | 1.6381 | 1.6381 | 1.6381 | 0.0 | 13.99 Comm | 0.44203 | 0.44203 | 0.44203 | 0.0 | 3.77 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.01 Other | | 0.6527 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 378 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435862 -185.27928 -185.27928 -26.563802 39.467107 -5.4697799 -113.68873 -185.27928 0 435900 -185.28081 -185.28081 -4.6279776 -9.1370862 11.386875 -16.133722 -185.28081 0 436000 -185.281 -185.281 -0.14411854 -0.35039033 1.042502 -1.1244673 -185.281 0 436100 -185.28101 -185.28101 0.15882336 0.30267865 0.069799193 0.10399224 -185.28101 0 436200 -185.28102 -185.28102 -0.010991796 -0.013425292 -0.0089575585 -0.010592539 -185.28102 0 436300 -185.28102 -185.28102 2.361327e-05 9.7866257e-05 -1.9452131e-06 -2.5081232e-05 -185.28102 0 436400 -185.28102 -185.28102 5.7815323e-06 7.1665857e-06 4.1099959e-06 6.0680155e-06 -185.28102 0 436500 -185.28102 -185.28102 1.6642871e-08 9.8122564e-09 4.7491922e-09 3.5367165e-08 -185.28102 0 436600 -185.28102 -185.28102 -1.0158667e-08 -1.93579e-08 -6.5884555e-09 -4.5296471e-09 -185.28102 0 436672 -185.28102 -185.28102 -6.0340435e-09 -6.8953914e-09 -9.1362523e-09 -2.0704868e-09 -185.28102 0 Loop time of 10.7721 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.279276127 -185.281015838 -185.281015838 Force two-norm initial, final = 0.509011 4.92998e-11 Force max component initial, final = 0.474687 3.81398e-11 Final line search alpha, max atom move = 1 3.81398e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9444 | 8.9444 | 8.9444 | 0.0 | 83.03 Neigh | 0.64023 | 0.64023 | 0.64023 | 0.0 | 5.94 Comm | 0.32771 | 0.32771 | 0.32771 | 0.0 | 3.04 Output | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.19 Modify | 0.0016427 | 0.0016427 | 0.0016427 | 0.0 | 0.02 Other | | 0.8374 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 141 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436672 -185.33665 -185.33665 -21.201397 43.774367 -4.4100804 -102.96848 -185.33665 0 436700 -185.33817 -185.33817 -3.4888255 -0.94852941 -3.167563 -6.3503841 -185.33817 0 436800 -185.33836 -185.33836 -0.59638541 -0.010352173 0.16952482 -1.9483289 -185.33836 0 436900 -185.33836 -185.33836 0.008836474 -0.085508984 0.15619782 -0.044179415 -185.33836 0 437000 -185.33836 -185.33836 0.020342067 -0.086559171 0.065599533 0.081985838 -185.33836 0 437100 -185.33836 -185.33836 -0.0030087575 -0.0034889693 -0.0028787309 -0.0026585722 -185.33836 0 437200 -185.33836 -185.33836 -4.909672e-07 7.7110775e-06 2.3317846e-06 -1.1515764e-05 -185.33836 0 437300 -185.33836 -185.33836 -1.2106848e-06 2.8160939e-06 1.1306227e-06 -7.578771e-06 -185.33836 0 437400 -185.33836 -185.33836 -5.7372739e-09 -6.5598108e-09 -4.782434e-09 -5.8695768e-09 -185.33836 0 437500 -185.33836 -185.33836 -4.3002927e-09 1.4053809e-09 -6.8262898e-09 -7.4799692e-09 -185.33836 0 437558 -185.33836 -185.33836 2.7654552e-10 1.4947082e-10 2.685917e-10 4.1157405e-10 -185.33836 0 Loop time of 12.031 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.336651533 -185.338363683 -185.338363683 Force two-norm initial, final = 0.474252 2.44838e-12 Force max component initial, final = 0.429812 1.71829e-12 Final line search alpha, max atom move = 1 1.71829e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.053 | 10.053 | 10.053 | 0.0 | 83.56 Neigh | 0.85456 | 0.85456 | 0.85456 | 0.0 | 7.10 Comm | 0.4382 | 0.4382 | 0.4382 | 0.0 | 3.64 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0018289 | 0.0018289 | 0.0018289 | 0.0 | 0.02 Other | | 0.6833 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 190 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 : 437558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437558 -185.39363 -185.39363 -20.974269 48.688086 2.0505886 -113.66148 -185.39363 0 437600 -185.39534 -185.39534 1.0548396 0.76693291 1.8447573 0.55282855 -185.39534 0 437700 -185.39547 -185.39547 -0.66902734 -2.9066955 -2.6825571 3.5821706 -185.39547 0 437800 -185.39548 -185.39548 -0.12444355 -0.055633464 0.010114227 -0.3278114 -185.39548 0 437900 -185.39548 -185.39548 -0.13561092 -0.039940062 -0.10608135 -0.26081134 -185.39548 0 438000 -185.39548 -185.39548 -0.0038953203 -0.0018560497 -0.016574394 0.0067444832 -185.39548 0 438100 -185.39548 -185.39548 -0.0079451376 -0.0042320272 -0.010905118 -0.0086982677 -185.39548 0 438200 -185.39548 -185.39548 0.00023044608 0.0010607675 9.9893952e-05 -0.0004693232 -185.39548 0 438300 -185.39548 -185.39548 2.3086014e-05 2.6952504e-05 1.9113216e-05 2.3192323e-05 -185.39548 0 438312 -185.39548 -185.39548 -6.9026711e-07 -4.6286365e-07 -6.5622648e-07 -9.517112e-07 -185.39548 0 Loop time of 10.2143 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.393633504 -185.395479396 -185.395479396 Force two-norm initial, final = 0.522172 7.41635e-08 Force max component initial, final = 0.474344 1.93242e-08 Final line search alpha, max atom move = 0.5 9.66208e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4935 | 8.4935 | 8.4935 | 0.0 | 83.15 Neigh | 0.82621 | 0.82621 | 0.82621 | 0.0 | 8.09 Comm | 0.29054 | 0.29054 | 0.29054 | 0.0 | 2.84 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.017951 | 0.017951 | 0.017951 | 0.0 | 0.18 Other | | 0.5857 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22461 ave 22461 max 22461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22461 Ave neighs/atom = 193.629 Neighbor list builds = 164 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 : 438312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438312 -185.44681 -185.44681 -23.526221 36.630495 -0.49192761 -106.71723 -185.44681 0 438400 -185.44834 -185.44834 -7.5398748 -2.3914152 -9.7209515 -10.507258 -185.44834 0 438500 -185.4484 -185.4484 -6.3876585 -4.5043705 -4.8805125 -9.7780924 -185.4484 0 438600 -185.44844 -185.44844 -1.8226805 -1.4380251 -0.90154533 -3.128471 -185.44844 0 438700 -185.44845 -185.44845 -0.072360131 -0.051953981 -0.06516369 -0.099962722 -185.44845 0 438800 -185.44846 -185.44846 -0.0045848594 -0.029029301 0.00073712494 0.014537598 -185.44846 0 438900 -185.44846 -185.44846 -0.046897835 -0.065999727 -0.041318673 -0.033375107 -185.44846 0 439000 -185.44846 -185.44846 0.00017107214 0.00086388357 3.6034441e-05 -0.0003867016 -185.44846 0 439077 -185.44846 -185.44846 4.8811148e-06 -1.190167e-05 2.077311e-05 5.7719045e-06 -185.44846 0 Loop time of 11.7339 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.446807553 -185.448455133 -185.448455133 Force two-norm initial, final = 0.476647 2.10165e-07 Force max component initial, final = 0.44527 8.666e-08 Final line search alpha, max atom move = 0.5 4.333e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5656 | 8.5656 | 8.5656 | 0.0 | 73.00 Neigh | 2.0995 | 2.0995 | 2.0995 | 0.0 | 17.89 Comm | 0.41702 | 0.41702 | 0.41702 | 0.0 | 3.55 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.01 Other | | 0.6499 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 452 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439077 -185.49212 -185.49212 -14.690477 30.370337 3.9027508 -78.344519 -185.49212 0 439100 -185.49299 -185.49299 -2.3519135 -0.51261056 -2.7365042 -3.8066257 -185.49299 0 439200 -185.49313 -185.49313 -1.5914886 -0.46704438 -0.40331971 -3.9041018 -185.49313 0 439300 -185.49316 -185.49316 -1.2418196 0.043946081 -0.48930212 -3.2801028 -185.49316 0 439400 -185.49317 -185.49317 -0.81058104 -0.35023073 -0.15000488 -1.9315075 -185.49317 0 439500 -185.49317 -185.49317 -0.043993382 -0.11065264 -0.08183595 0.060508445 -185.49317 0 439600 -185.49317 -185.49317 -0.14693877 -0.13346681 -0.24585015 -0.061499352 -185.49317 0 439700 -185.49317 -185.49317 0.050933133 0.013669857 0.0064042999 0.13272524 -185.49317 0 439800 -185.49317 -185.49317 -0.031138367 0.023106376 -0.067595094 -0.048926382 -185.49317 0 439900 -185.49317 -185.49317 -0.05742219 -0.039648908 0.066361697 -0.19897936 -185.49317 0 440000 -185.49317 -185.49317 -0.0030111205 -0.017812755 0.013360009 -0.0045806157 -185.49317 0 440100 -185.49317 -185.49317 -0.00097220256 0.0094332559 -0.0091553129 -0.0031945507 -185.49317 0 440200 -185.49317 -185.49317 -4.3886567e-05 -0.00056417792 0.00016290092 0.0002696173 -185.49317 0 440300 -185.49317 -185.49317 -6.469498e-05 -0.00012238944 -2.3646113e-05 -4.8049384e-05 -185.49317 0 440400 -185.49317 -185.49317 -7.0129689e-08 -6.1511149e-07 2.1927618e-06 -1.7880394e-06 -185.49317 0 440500 -185.49317 -185.49317 1.7462672e-08 -6.7693302e-08 9.2009842e-08 2.8071474e-08 -185.49317 0 440600 -185.49317 -185.49317 2.7373319e-09 4.7969634e-09 -6.8909078e-09 1.030594e-08 -185.49317 0 440700 -185.49317 -185.49317 -1.2779566e-10 -9.7702324e-10 -3.4023404e-09 3.9959767e-09 -185.49317 0 440732 -185.49317 -185.49317 5.4310501e-10 1.394509e-09 2.5980098e-09 -2.3632037e-09 -185.49317 0 Loop time of 22.7724 on 1 procs for 1655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.492115306 -185.493170494 -185.493170494 Force two-norm initial, final = 0.356381 2.18439e-11 Force max component initial, final = 0.326813 1.08364e-11 Final line search alpha, max atom move = 1 1.08364e-11 Iterations, force evaluations = 1655 3310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.572 | 18.572 | 18.572 | 0.0 | 81.55 Neigh | 1.7806 | 1.7806 | 1.7806 | 0.0 | 7.82 Comm | 0.74614 | 0.74614 | 0.74614 | 0.0 | 3.28 Output | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.00 Modify | 0.023829 | 0.023829 | 0.023829 | 0.0 | 0.10 Other | | 1.649 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 440 Dangerous builds = 372 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440732 -185.52529 -185.52529 -10.645735 17.894461 7.8201465 -57.651811 -185.52529 0 440800 -185.52587 -185.52587 -0.33734002 -0.57341562 0.37319683 -0.81180128 -185.52587 0 440900 -185.52589 -185.52589 0.086959942 -0.22564006 0.022340405 0.46417948 -185.52589 0 441000 -185.52589 -185.52589 0.24578965 0.2106422 0.13465713 0.39206962 -185.52589 0 441100 -185.52589 -185.52589 0.053121135 0.16283953 0.027643771 -0.031119895 -185.52589 0 441200 -185.52589 -185.52589 0.14793651 0.17786148 0.17079505 0.095153008 -185.52589 0 441300 -185.52589 -185.52589 -0.048787188 -0.024353145 0.010471187 -0.13247961 -185.52589 0 441400 -185.52589 -185.52589 -0.013705342 -0.092246167 -0.039347017 0.090477158 -185.52589 0 441500 -185.52589 -185.52589 -0.003955473 -0.0025694324 -0.0053851638 -0.003911823 -185.52589 0 441600 -185.52589 -185.52589 0.00076045489 0.0011386689 0.00027380729 0.00086888853 -185.52589 0 441700 -185.52589 -185.52589 -0.00046695481 -0.00018196114 -0.00070685515 -0.00051204814 -185.52589 0 441789 -185.52589 -185.52589 9.2108114e-09 2.0403033e-07 -2.0372837e-08 -1.5602506e-07 -185.52589 0 Loop time of 13.724 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.52529407 -185.525888561 -185.525888561 Force two-norm initial, final = 0.258083 2.44592e-08 Force max component initial, final = 0.24046 5.05967e-09 Final line search alpha, max atom move = 0.5 2.52984e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.904 | 11.904 | 11.904 | 0.0 | 86.74 Neigh | 0.48284 | 0.48284 | 0.48284 | 0.0 | 3.52 Comm | 0.32656 | 0.32656 | 0.32656 | 0.0 | 2.38 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0021317 | 0.0021317 | 0.0021317 | 0.0 | 0.02 Other | | 1.008 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441789 -185.54392 -185.54392 2.2692416 8.6868281 22.592899 -24.472002 -185.54392 0 441800 -185.54404 -185.54404 -0.77811255 -1.0113643 0.18128631 -1.5042597 -185.54404 0 441900 -185.54408 -185.54408 0.35412104 -0.9145768 0.79230246 1.1846375 -185.54408 0 442000 -185.54409 -185.54409 -0.12302325 -0.30389113 -0.14257253 0.077393909 -185.54409 0 442100 -185.54409 -185.54409 -0.36635019 -0.4636998 -0.45241758 -0.18293319 -185.54409 0 442200 -185.54409 -185.54409 0.091125091 0.069874974 -0.025209238 0.22870954 -185.54409 0 442300 -185.54409 -185.54409 -0.069597472 -0.12729156 -0.077824283 -0.0036765738 -185.54409 0 442400 -185.54409 -185.54409 -0.020302521 0.010779461 0.0021654321 -0.073852455 -185.54409 0 442500 -185.54409 -185.54409 0.00058837439 0.0014607116 0.031905702 -0.03160129 -185.54409 0 442552 -185.54409 -185.54409 -0.0020096291 0.0047332124 -0.0012610795 -0.0095010203 -185.54409 0 Loop time of 9.8246 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.54392215 -185.544089755 -185.544089755 Force two-norm initial, final = 0.145767 4.84472e-05 Force max component initial, final = 0.102057 3.96268e-05 Final line search alpha, max atom move = 1 3.96268e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7122 | 8.7122 | 8.7122 | 0.0 | 88.68 Neigh | 0.18803 | 0.18803 | 0.18803 | 0.0 | 1.91 Comm | 0.31647 | 0.31647 | 0.31647 | 0.0 | 3.22 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0016408 | 0.0016408 | 0.0016408 | 0.0 | 0.02 Other | | 0.6059 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 442552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442552 -185.54708 -185.54708 -0.94648003 -11.233129 14.518923 -6.1252341 -185.54708 0 442600 -185.54709 -185.54709 -0.13999626 -0.21307785 -0.1324143 -0.074496631 -185.54709 0 442700 -185.5471 -185.5471 0.2677384 0.018164482 0.068048779 0.71700194 -185.5471 0 442800 -185.5471 -185.5471 -0.0014297788 -0.0012062663 0.012311321 -0.015394391 -185.5471 0 442900 -185.5471 -185.5471 -0.00043623346 -0.00014132407 -0.00028758986 -0.00087978646 -185.5471 0 443000 -185.5471 -185.5471 -7.0499729e-05 -5.3188465e-05 -9.0747263e-05 -6.7563458e-05 -185.5471 0 443100 -185.5471 -185.5471 -8.3723286e-08 -6.5274397e-07 6.6667637e-07 -2.6510226e-07 -185.5471 0 443200 -185.5471 -185.5471 1.3105034e-08 1.0690633e-08 5.6009905e-09 2.3023479e-08 -185.5471 0 443300 -185.5471 -185.5471 -6.5949685e-11 8.8127487e-11 6.8317483e-11 -3.5429403e-10 -185.5471 0 443306 -185.5471 -185.5471 2.7631106e-12 9.7408822e-11 -4.0095181e-10 3.1183232e-10 -185.5471 0 Loop time of 9.47761 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.547079533 -185.547096347 -185.547096347 Force two-norm initial, final = 0.0809526 2.65621e-12 Force max component initial, final = 0.0605478 1.67191e-12 Final line search alpha, max atom move = 1 1.67191e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6179 | 8.6179 | 8.6179 | 0.0 | 90.93 Neigh | 0.035334 | 0.035334 | 0.035334 | 0.0 | 0.37 Comm | 0.21072 | 0.21072 | 0.21072 | 0.0 | 2.22 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.02 Other | | 0.6118 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4696 ave 4696 max 4696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 443306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443306 -185.53572 -185.53572 -8.5818543 -38.501625 2.3044876 10.451575 -185.53572 0 443400 -185.5358 -185.5358 0.68110968 0.57214744 1.1235423 0.34763933 -185.5358 0 443500 -185.5358 -185.5358 -0.30831091 -0.051695991 -0.10769676 -0.76553997 -185.5358 0 443600 -185.5358 -185.5358 0.034312672 0.17608574 0.04212252 -0.11527024 -185.5358 0 443700 -185.5358 -185.5358 0.0032992667 -0.00042026918 0.0028064416 0.0075116277 -185.5358 0 443800 -185.5358 -185.5358 0.0018775658 0.0025839998 0.0049280539 -0.0018793562 -185.5358 0 443884 -185.5358 -185.5358 1.7988163e-05 -2.6085648e-05 1.8173533e-06 7.8232782e-05 -185.5358 0 Loop time of 7.4003 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.535718064 -185.535799137 -185.535799137 Force two-norm initial, final = 0.167433 5.98076e-07 Force max component initial, final = 0.160561 3.26205e-07 Final line search alpha, max atom move = 1 3.26205e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4941 | 6.4941 | 6.4941 | 0.0 | 87.75 Neigh | 0.14262 | 0.14262 | 0.14262 | 0.0 | 1.93 Comm | 0.2644 | 0.2644 | 0.2644 | 0.0 | 3.57 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.02 Other | | 0.4978 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 443884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443884 -185.51128 -185.51128 7.9646754 -39.878787 20.811107 42.961706 -185.51128 0 443900 -185.51156 -185.51156 -9.493225 -11.920388 -17.933976 1.3746885 -185.51156 0 444000 -185.51162 -185.51162 0.55928085 0.58266403 0.3530032 0.74217533 -185.51162 0 444100 -185.51163 -185.51163 0.0061243841 -0.0015256182 -0.03175826 0.051657031 -185.51163 0 444200 -185.51163 -185.51163 -0.0035097621 0.025061466 -0.054933463 0.019342711 -185.51163 0 444300 -185.51163 -185.51163 -7.1289916e-06 -0.0003968918 -0.003182251 0.0035577559 -185.51163 0 444310 -185.51163 -185.51163 -0.0067144401 -0.0067983747 -0.0046238589 -0.0087210866 -185.51163 0 Loop time of 5.9725 on 1 procs for 426 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.511275258 -185.51162914 -185.51162914 Force two-norm initial, final = 0.261823 5.19574e-05 Force max component initial, final = 0.179148 3.63627e-05 Final line search alpha, max atom move = 1 3.63627e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.829 | 4.829 | 4.829 | 0.0 | 80.85 Neigh | 0.53482 | 0.53482 | 0.53482 | 0.0 | 8.95 Comm | 0.18535 | 0.18535 | 0.18535 | 0.0 | 3.10 Output | 0.020608 | 0.020608 | 0.020608 | 0.0 | 0.35 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.01 Other | | 0.4019 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 444310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444310 -185.47702 -185.47702 11.400625 -53.540814 29.959267 57.783422 -185.47702 0 444400 -185.47763 -185.47763 1.8201151 3.2952105 3.151678 -0.98654302 -185.47763 0 444500 -185.47765 -185.47765 1.8929777 2.8926015 2.2623267 0.52400483 -185.47765 0 444600 -185.47766 -185.47766 0.93310351 1.2078164 1.3467585 0.24473557 -185.47766 0 444700 -185.47767 -185.47767 -0.031470164 -0.015049761 -0.029298629 -0.050062102 -185.47767 0 444800 -185.47767 -185.47767 -0.044286264 -0.016618842 -0.028280241 -0.087959709 -185.47767 0 444900 -185.47767 -185.47767 -0.0034796775 0.0013409373 -0.0027889778 -0.0089909919 -185.47767 0 444913 -185.47767 -185.47767 0.0067869848 0.0030029912 0.0064287478 0.010929215 -185.47767 0 Loop time of 9.51679 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.477017722 -185.477665609 -185.477665609 Force two-norm initial, final = 0.354951 7.09328e-05 Force max component initial, final = 0.240971 4.55718e-05 Final line search alpha, max atom move = 1 4.55718e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7459 | 6.7459 | 6.7459 | 0.0 | 70.88 Neigh | 1.7018 | 1.7018 | 1.7018 | 0.0 | 17.88 Comm | 0.43736 | 0.43736 | 0.43736 | 0.0 | 4.60 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.021689 | 0.021689 | 0.021689 | 0.0 | 0.23 Other | | 0.6098 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 400 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444913 -185.44777 -185.44777 8.2745407 -2.0858343 -24.871477 51.780933 -185.44777 0 445000 -185.44819 -185.44819 -0.078948302 0.5632971 0.8422942 -1.6424362 -185.44819 0 445100 -185.4482 -185.4482 0.031680374 0.01110007 -0.083980302 0.16792135 -185.4482 0 445200 -185.4482 -185.4482 0.079003071 0.070622411 0.029361767 0.13702504 -185.4482 0 445300 -185.4482 -185.4482 -0.058759114 -0.10047012 -0.023196079 -0.05261114 -185.4482 0 445400 -185.4482 -185.4482 -0.006888763 0.02600855 -0.0048176526 -0.041857186 -185.4482 0 445500 -185.4482 -185.4482 -0.0078838717 -0.0048157033 -0.010504408 -0.0083315035 -185.4482 0 445600 -185.4482 -185.4482 -9.776869e-05 -0.00048849111 0.00029046304 -9.5278002e-05 -185.4482 0 445619 -185.4482 -185.4482 -1.2214822e-07 -1.5414223e-05 1.2411626e-05 2.6361527e-06 -185.4482 0 Loop time of 9.36219 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.447766755 -185.448204671 -185.448204671 Force two-norm initial, final = 0.243233 4.04766e-07 Force max component initial, final = 0.215961 9.34622e-08 Final line search alpha, max atom move = 0.5 4.67311e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0001 | 8.0001 | 8.0001 | 0.0 | 85.45 Neigh | 0.53152 | 0.53152 | 0.53152 | 0.0 | 5.68 Comm | 0.26084 | 0.26084 | 0.26084 | 0.0 | 2.79 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.02 Other | | 0.568 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445619 -185.4028 -185.4028 17.201718 -51.621393 21.917603 81.308942 -185.4028 0 445700 -185.40389 -185.40389 -2.0359375 -0.50427604 0.25976804 -5.8633045 -185.40389 0 445800 -185.40394 -185.40394 -0.49445219 -0.73496137 -1.165581 0.41718583 -185.40394 0 445900 -185.40395 -185.40395 -0.01080174 -0.027643204 0.040524671 -0.045286687 -185.40395 0 446000 -185.40395 -185.40395 0.010737823 -0.027114427 0.00026875187 0.059059145 -185.40395 0 446100 -185.40395 -185.40395 0.0030033788 -0.0028041751 0.0013861482 0.010428163 -185.40395 0 446146 -185.40395 -185.40395 -0.00025215983 -0.00021385571 -0.00012790779 -0.000414716 -185.40395 0 Loop time of 7.94972 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.402801276 -185.403949519 -185.403949519 Force two-norm initial, final = 0.417137 2.7592e-06 Force max component initial, final = 0.33914 1.72957e-06 Final line search alpha, max atom move = 1 1.72957e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1923 | 6.1923 | 6.1923 | 0.0 | 77.89 Neigh | 1.129 | 1.129 | 1.129 | 0.0 | 14.20 Comm | 0.24726 | 0.24726 | 0.24726 | 0.0 | 3.11 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.01 Other | | 0.3799 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 270 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446146 -185.35742 -185.35742 7.5515631 -61.855866 9.3930369 75.117519 -185.35742 0 446200 -185.35839 -185.35839 -9.5091864 -9.2141196 -9.6316855 -9.681754 -185.35839 0 446300 -185.35843 -185.35843 -0.44385366 0.73415352 -1.3238055 -0.74190897 -185.35843 0 446400 -185.35844 -185.35844 -0.32895378 0.0055160297 -0.39678569 -0.59559166 -185.35844 0 446500 -185.35844 -185.35844 0.00069529853 0.001410876 0.00039212827 0.00028289138 -185.35844 0 446600 -185.35844 -185.35844 0.03197512 0.075889902 0.017941878 0.0020935801 -185.35844 0 446631 -185.35844 -185.35844 0.0021699828 0.0024851327 0.0078993046 -0.0038744888 -185.35844 0 Loop time of 6.76963 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 = -185.357415181 -185.35843531 -185.35843531 Force two-norm initial, final = 0.412979 5.09851e-05 Force max component initial, final = 0.313376 3.29533e-05 Final line search alpha, max atom move = 1 3.29533e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3985 | 5.3985 | 5.3985 | 0.0 | 79.75 Neigh | 0.71386 | 0.71386 | 0.71386 | 0.0 | 10.55 Comm | 0.25121 | 0.25121 | 0.25121 | 0.0 | 3.71 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.01 Other | | 0.4049 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 138 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 : 446631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446631 -185.31376 -185.31376 19.2841 -41.896172 17.826078 81.922393 -185.31376 0 446700 -185.31473 -185.31473 2.1284214 -0.92002164 2.6453673 4.6599187 -185.31473 0 446800 -185.31478 -185.31478 -1.44823 -2.3950688 -2.2328375 0.28321629 -185.31478 0 446900 -185.3148 -185.3148 -1.3485441 -2.4258875 -2.8354953 1.2157505 -185.3148 0 447000 -185.31481 -185.31481 0.84068642 0.98418431 0.80430167 0.73357327 -185.31481 0 447100 -185.31481 -185.31481 0.050978798 0.081723552 0.084591086 -0.013378243 -185.31481 0 447200 -185.31481 -185.31481 -0.0075987486 0.016576964 0.028796073 -0.068169283 -185.31481 0 447300 -185.31481 -185.31481 -0.093884073 -0.17223122 -0.11794699 0.0085260001 -185.31481 0 447400 -185.31481 -185.31481 -0.00059019374 -5.0094863e-05 -0.0019247533 0.00020426691 -185.31481 0 447500 -185.31481 -185.31481 -6.1536957e-05 -1.6310074e-05 -7.8741425e-05 -8.9559372e-05 -185.31481 0 447600 -185.31481 -185.31481 -1.4402722e-05 -1.7828534e-05 -2.8207154e-05 2.8275233e-06 -185.31481 0 447700 -185.31481 -185.31481 8.0958622e-06 4.4736732e-06 -6.8850958e-06 2.6699009e-05 -185.31481 0 447800 -185.31481 -185.31481 2.3903461e-07 2.9301251e-07 1.875198e-07 2.3657152e-07 -185.31481 0 447900 -185.31481 -185.31481 6.2956498e-10 -3.7300604e-09 3.1338349e-09 2.4849204e-09 -185.31481 0 447965 -185.31481 -185.31481 1.8356783e-10 4.741724e-10 -2.5346349e-10 3.2999458e-10 -185.31481 0 Loop time of 18.8276 on 1 procs for 1334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.313763024 -185.314808163 -185.314808163 Force two-norm initial, final = 0.396348 3.87791e-12 Force max component initial, final = 0.341793 1.97914e-12 Final line search alpha, max atom move = 1 1.97914e-12 Iterations, force evaluations = 1334 2667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.209 | 15.209 | 15.209 | 0.0 | 80.78 Neigh | 1.6887 | 1.6887 | 1.6887 | 0.0 | 8.97 Comm | 0.64214 | 0.64214 | 0.64214 | 0.0 | 3.41 Output | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.00 Modify | 0.0028307 | 0.0028307 | 0.0028307 | 0.0 | 0.02 Other | | 1.285 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 426 Dangerous builds = 333 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447965 -185.27525 -185.27525 13.566664 -44.882761 13.218818 72.363936 -185.27525 0 448000 -185.27598 -185.27598 -5.1839383 -2.4889826 -8.6794681 -4.3833642 -185.27598 0 448100 -185.27604 -185.27604 -0.73456591 -0.78538485 -0.29359379 -1.1247191 -185.27604 0 448200 -185.27605 -185.27605 0.049941745 -0.0099249458 -0.11909685 0.27884703 -185.27605 0 448300 -185.27605 -185.27605 0.13224272 0.00097642253 0.1223233 0.27342845 -185.27605 0 448400 -185.27605 -185.27605 -0.0046996639 -0.020832963 -0.0095839085 0.01631788 -185.27605 0 448500 -185.27605 -185.27605 -0.0015795629 -0.0011968534 -0.0015604393 -0.0019813961 -185.27605 0 448572 -185.27605 -185.27605 -0.00026360372 -0.00010562079 -0.00059019512 -9.4995243e-05 -185.27605 0 Loop time of 8.48049 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.275247555 -185.276053172 -185.276053172 Force two-norm initial, final = 0.364028 5.35398e-06 Force max component initial, final = 0.301969 2.46292e-06 Final line search alpha, max atom move = 1 2.46292e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.096 | 7.096 | 7.096 | 0.0 | 83.67 Neigh | 0.62322 | 0.62322 | 0.62322 | 0.0 | 7.35 Comm | 0.19876 | 0.19876 | 0.19876 | 0.0 | 2.34 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.01 Other | | 0.561 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 448572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448572 -185.2437 -185.2437 9.1350446 -42.237919 10.533869 59.109184 -185.2437 0 448600 -185.2442 -185.2442 -2.0062235 -0.62311392 -9.3857496 3.9901931 -185.2442 0 448700 -185.24425 -185.24425 -0.7421745 -2.5022684 -3.2796543 3.5553992 -185.24425 0 448800 -185.24426 -185.24426 -0.0036355036 0.10162768 -0.045793159 -0.066741036 -185.24426 0 448900 -185.24426 -185.24426 -0.063503819 -0.017384401 0.024861907 -0.19798896 -185.24426 0 449000 -185.24426 -185.24426 -0.0081819718 -0.027602757 0.029022226 -0.025965384 -185.24426 0 449100 -185.24426 -185.24426 0.017403471 0.13636764 -0.038704747 -0.045452484 -185.24426 0 449200 -185.24426 -185.24426 0.0065571785 0.0067386265 0.0064783052 0.0064546039 -185.24426 0 449300 -185.24426 -185.24426 -0.011684064 -0.022456171 -0.0042505342 -0.0083454871 -185.24426 0 449363 -185.24426 -185.24426 0.00029115387 0.0003568433 0.00027419626 0.00024242203 -185.24426 0 Loop time of 10.5797 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.243696636 -185.244257641 -185.244257641 Force two-norm initial, final = 0.309816 4.74713e-06 Force max component initial, final = 0.246691 1.48972e-06 Final line search alpha, max atom move = 1 1.48972e-06 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0856 | 9.0856 | 9.0856 | 0.0 | 85.88 Neigh | 0.55952 | 0.55952 | 0.55952 | 0.0 | 5.29 Comm | 0.22204 | 0.22204 | 0.22204 | 0.0 | 2.10 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.034179 | 0.034179 | 0.034179 | 0.0 | 0.32 Other | | 0.678 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 140 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449363 -185.2211 -185.2211 9.933427 -34.932055 7.9929641 56.739372 -185.2211 0 449400 -185.22142 -185.22142 2.3039462 7.6282782 2.6406116 -3.3570511 -185.22142 0 449500 -185.22147 -185.22147 1.4219615 1.8099923 0.65356153 1.8023306 -185.22147 0 449600 -185.22147 -185.22147 0.034203867 0.02689609 0.08357029 -0.0078547801 -185.22147 0 449700 -185.22148 -185.22148 0.16957137 -0.038867896 0.46837543 0.079206564 -185.22148 0 449800 -185.22148 -185.22148 -0.0038786025 -0.0013908486 -0.0064238387 -0.0038211202 -185.22148 0 449900 -185.22148 -185.22148 -0.001044726 -0.0015309938 -0.0031820191 0.001578835 -185.22148 0 449998 -185.22148 -185.22148 -2.9518846e-06 -5.3023838e-05 4.1294548e-05 2.8736366e-06 -185.22148 0 Loop time of 8.55013 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 = -185.221103146 -185.221476166 -185.221476166 Force two-norm initial, final = 0.282222 2.85325e-07 Force max component initial, final = 0.236836 2.21387e-07 Final line search alpha, max atom move = 1 2.21387e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0412 | 7.0412 | 7.0412 | 0.0 | 82.35 Neigh | 0.64794 | 0.64794 | 0.64794 | 0.0 | 7.58 Comm | 0.31037 | 0.31037 | 0.31037 | 0.0 | 3.63 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.02 Other | | 0.5491 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449998 -185.20808 -185.20808 14.665589 -4.9435716 9.6897572 39.250581 -185.20808 0 450000 -185.2081 -185.2081 2.533681 2.4962459 3.1924619 1.9123353 -185.2081 0 450100 -185.2083 -185.2083 0.16431347 0.26409119 0.32150624 -0.092657014 -185.2083 0 450200 -185.20831 -185.20831 -1.1357638 -1.3043454 -0.68201912 -1.4209269 -185.20831 0 450300 -185.20831 -185.20831 0.1283114 0.12290363 0.1711816 0.09084898 -185.20831 0 450400 -185.20831 -185.20831 -0.00081239673 -0.00060066677 -0.00090456854 -0.00093195489 -185.20831 0 450500 -185.20831 -185.20831 -9.3390667e-06 -1.043547e-06 -1.8882516e-05 -8.0911369e-06 -185.20831 0 450600 -185.20831 -185.20831 -4.3191356e-09 2.5954023e-08 3.3157451e-08 -7.2068881e-08 -185.20831 0 450700 -185.20831 -185.20831 -3.8532035e-08 -1.6412045e-08 -5.6029072e-08 -4.315499e-08 -185.20831 0 450800 -185.20831 -185.20831 2.3741088e-08 2.584391e-08 7.8446531e-09 3.75347e-08 -185.20831 0 450829 -185.20831 -185.20831 -1.9460809e-08 7.1721206e-10 -3.1795043e-08 -2.7304596e-08 -185.20831 0 Loop time of 11.1494 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 = -185.208083684 -185.208310395 -185.208310395 Force two-norm initial, final = 0.171487 1.77114e-10 Force max component initial, final = 0.163853 1.32748e-10 Final line search alpha, max atom move = 1 1.32748e-10 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5822 | 9.5822 | 9.5822 | 0.0 | 85.94 Neigh | 0.39773 | 0.39773 | 0.39773 | 0.0 | 3.57 Comm | 0.38833 | 0.38833 | 0.38833 | 0.0 | 3.48 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 0.02 Other | | 0.779 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 140 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450829 -185.20552 -185.20552 8.8194124 7.8499158 6.5498353 12.058486 -185.20552 0 450900 -185.20555 -185.20555 -0.14211811 1.5507414 -0.31694728 -1.6601484 -185.20555 0 451000 -185.20555 -185.20555 -0.0034720658 0.090437346 0.19617183 -0.29702538 -185.20555 0 451100 -185.20555 -185.20555 -0.084981613 0.10911873 -0.050603853 -0.31345971 -185.20555 0 451200 -185.20555 -185.20555 -0.27710419 0.17011921 -0.70640643 -0.29502535 -185.20555 0 451300 -185.20555 -185.20555 0.019635088 -0.018626063 0.0086741789 0.06885715 -185.20555 0 451400 -185.20555 -185.20555 0.023599259 0.022613915 0.031324714 0.016859147 -185.20555 0 451500 -185.20555 -185.20555 -0.0056968162 -0.0080185476 -0.008442007 -0.00062989394 -185.20555 0 451600 -185.20555 -185.20555 -0.00082139548 -0.00037410734 -0.00048271111 -0.001607368 -185.20555 0 451700 -185.20555 -185.20555 -0.0013971184 -0.00092707816 -0.0017628968 -0.0015013801 -185.20555 0 451800 -185.20555 -185.20555 -0.00098867434 -0.0015373652 -0.0020446624 0.00061600457 -185.20555 0 451803 -185.20555 -185.20555 -0.00079848151 -0.0001341434 -0.0023119013 5.0600206e-05 -185.20555 0 Loop time of 12.3487 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.205521623 -185.205547269 -185.205547269 Force two-norm initial, final = 0.0665778 9.87464e-06 Force max component initial, final = 0.0503471 9.65335e-06 Final line search alpha, max atom move = 1 9.65335e-06 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.055 | 11.055 | 11.055 | 0.0 | 89.52 Neigh | 0.27313 | 0.27313 | 0.27313 | 0.0 | 2.21 Comm | 0.31396 | 0.31396 | 0.31396 | 0.0 | 2.54 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.018258 | 0.018258 | 0.018258 | 0.0 | 0.15 Other | | 0.688 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 42 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 : 451803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451803 -185.2127 -185.2127 -6.7789248 -4.1525017 -3.4591493 -12.725124 -185.2127 0 451900 -185.21273 -185.21273 0.18569609 0.2137832 -0.32020241 0.66350747 -185.21273 0 452000 -185.21273 -185.21273 0.015159564 0.10405994 -0.14785719 0.089275937 -185.21273 0 452100 -185.21273 -185.21273 -0.23156304 -0.30604023 -0.11608356 -0.27256534 -185.21273 0 452200 -185.21273 -185.21273 -0.0051639571 -0.0084332429 -0.0042464953 -0.0028121332 -185.21273 0 452300 -185.21273 -185.21273 0.0022360006 -0.00077538717 0.0028286836 0.0046547054 -185.21273 0 452400 -185.21273 -185.21273 -1.0634071e-06 -2.9561451e-05 8.6755209e-06 1.7695709e-05 -185.21273 0 452416 -185.21273 -185.21273 -9.972294e-06 -1.2040585e-05 3.8818492e-06 -2.1758146e-05 -185.21273 0 Loop time of 7.86661 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.212700524 -185.212729841 -185.212729841 Force two-norm initial, final = 0.0587423 1.05313e-07 Force max component initial, final = 0.0531346 9.08502e-08 Final line search alpha, max atom move = 1 9.08502e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8934 | 6.8934 | 6.8934 | 0.0 | 87.63 Neigh | 0.24078 | 0.24078 | 0.24078 | 0.0 | 3.06 Comm | 0.21434 | 0.21434 | 0.21434 | 0.0 | 2.72 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.02 Other | | 0.5166 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452416 -185.22884 -185.22884 -5.6191056 17.495092 -5.590334 -28.762075 -185.22884 0 452500 -185.22897 -185.22897 0.9510501 1.1391074 0.11344283 1.6006001 -185.22897 0 452600 -185.22898 -185.22898 -0.019203962 -0.1565577 -0.030690327 0.12963614 -185.22898 0 452700 -185.22898 -185.22898 -0.022681409 -0.048514989 0.0048479389 -0.024377176 -185.22898 0 452800 -185.22898 -185.22898 0.00037543334 0.00083450203 0.0005951692 -0.00030337119 -185.22898 0 452806 -185.22898 -185.22898 0.00092579226 0.0002672314 0.0016912517 0.0008188937 -185.22898 0 Loop time of 5.09892 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.228839837 -185.228977049 -185.228977049 Force two-norm initial, final = 0.144386 1.09867e-05 Force max component initial, final = 0.12009 7.06137e-06 Final line search alpha, max atom move = 1 7.06137e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3294 | 4.3294 | 4.3294 | 0.0 | 84.91 Neigh | 0.30714 | 0.30714 | 0.30714 | 0.0 | 6.02 Comm | 0.096594 | 0.096594 | 0.096594 | 0.0 | 1.89 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.01707 | 0.01707 | 0.01707 | 0.0 | 0.33 Other | | 0.3486 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 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 : 452806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452806 -185.25401 -185.25401 -2.6138094 36.769411 -10.596721 -34.014118 -185.25401 0 452900 -185.25429 -185.25429 -0.50394797 -0.4405437 -0.44997243 -0.62132779 -185.25429 0 453000 -185.25429 -185.25429 -0.0014579867 0.084126252 -0.051711559 -0.036788653 -185.25429 0 453100 -185.25429 -185.25429 -0.03766139 -0.010800374 -0.028196269 -0.073987525 -185.25429 0 453200 -185.25429 -185.25429 -0.0002895461 0.0011249261 -0.0017615801 -0.00023198432 -185.25429 0 453300 -185.25429 -185.25429 -3.7405233e-05 0.00023376296 -0.00028149982 -6.4478845e-05 -185.25429 0 453400 -185.25429 -185.25429 8.6978103e-05 8.1494805e-05 7.3375438e-05 0.00010606406 -185.25429 0 453500 -185.25429 -185.25429 -2.3228033e-06 -1.8943387e-05 1.0916581e-05 1.0583958e-06 -185.25429 0 453600 -185.25429 -185.25429 -1.022814e-08 -8.7724266e-09 -1.3573584e-08 -8.3384096e-09 -185.25429 0 453700 -185.25429 -185.25429 -1.9501857e-08 -3.23087e-09 -3.3719786e-08 -2.1554915e-08 -185.25429 0 453800 -185.25429 -185.25429 -2.7403017e-09 -4.291856e-09 -2.9362364e-09 -9.9281254e-10 -185.25429 0 453880 -185.25429 -185.25429 -1.53388e-09 5.8913911e-10 -2.7492244e-09 -2.4415547e-09 -185.25429 0 Loop time of 13.7856 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 = -185.254008288 -185.254292138 -185.254292138 Force two-norm initial, final = 0.21656 3.25107e-11 Force max component initial, final = 0.153514 1.14788e-11 Final line search alpha, max atom move = 1 1.14788e-11 Iterations, force evaluations = 1074 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.274 | 12.274 | 12.274 | 0.0 | 89.04 Neigh | 0.28226 | 0.28226 | 0.28226 | 0.0 | 2.05 Comm | 0.37846 | 0.37846 | 0.37846 | 0.0 | 2.75 Output | 0.020791 | 0.020791 | 0.020791 | 0.0 | 0.15 Modify | 0.022628 | 0.022628 | 0.022628 | 0.0 | 0.16 Other | | 0.807 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 453880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453880 -185.28732 -185.28732 -19.652775 27.287683 -12.555653 -73.690354 -185.28732 0 453900 -185.2879 -185.2879 -3.4414285 -6.4220992 -4.0692567 0.16707044 -185.2879 0 454000 -185.28802 -185.28802 0.18152565 0.6672363 0.62048097 -0.74314032 -185.28802 0 454100 -185.28804 -185.28804 0.94758437 1.928307 1.5240302 -0.60958409 -185.28804 0 454200 -185.28805 -185.28805 -0.00079813342 0.00049645287 0.017251659 -0.020142512 -185.28805 0 454300 -185.28805 -185.28805 0.0050777175 0.16735266 0.05030725 -0.20242676 -185.28805 0 454400 -185.28805 -185.28805 0.0047613596 0.011455776 0.013944461 -0.011116158 -185.28805 0 454500 -185.28805 -185.28805 0.0044978593 0.05073396 0.0051433584 -0.04238374 -185.28805 0 454600 -185.28805 -185.28805 -0.0034289729 8.8671423e-05 -0.0013462459 -0.0090293443 -185.28805 0 454700 -185.28805 -185.28805 -0.018575848 -0.0078449474 -0.038110882 -0.0097717148 -185.28805 0 454800 -185.28805 -185.28805 -0.00055276532 -0.00080150182 -0.00055824105 -0.0002985531 -185.28805 0 454900 -185.28805 -185.28805 -0.0013880547 -0.0032565249 0.0016525543 -0.0025601934 -185.28805 0 455000 -185.28805 -185.28805 5.7982349e-07 -9.4625033e-08 1.5218057e-06 3.1228978e-07 -185.28805 0 455074 -185.28805 -185.28805 2.4504955e-09 -3.2243991e-08 -8.0241526e-08 1.19837e-07 -185.28805 0 Loop time of 16.3865 on 1 procs for 1194 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.287324203 -185.288048322 -185.288048322 Force two-norm initial, final = 0.335861 6.22363e-10 Force max component initial, final = 0.30765 5.00344e-10 Final line search alpha, max atom move = 1 5.00344e-10 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.438 | 13.438 | 13.438 | 0.0 | 82.00 Neigh | 1.0465 | 1.0465 | 1.0465 | 0.0 | 6.39 Comm | 0.65283 | 0.65283 | 0.65283 | 0.0 | 3.98 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.00 Modify | 0.0024095 | 0.0024095 | 0.0024095 | 0.0 | 0.01 Other | | 1.247 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 277 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455074 -185.32718 -185.32718 -11.499041 44.364709 -12.425658 -66.436173 -185.32718 0 455100 -185.32792 -185.32792 13.470752 7.5262879 10.076691 22.809278 -185.32792 0 455200 -185.32806 -185.32806 -0.73421065 1.254637 0.21532465 -3.6725936 -185.32806 0 455300 -185.32807 -185.32807 -0.099375936 0.099138274 -0.6539375 0.25667142 -185.32807 0 455400 -185.32807 -185.32807 -0.35899604 -0.41340781 -0.39474621 -0.2688341 -185.32807 0 455500 -185.32807 -185.32807 -0.018355747 0.042894817 0.0042845648 -0.10224662 -185.32807 0 455600 -185.32807 -185.32807 -0.0043149801 -0.018442859 -0.027593079 0.033090997 -185.32807 0 455700 -185.32807 -185.32807 0.0010091244 -0.0043594832 -0.0099462722 0.017333129 -185.32807 0 455800 -185.32807 -185.32807 0.0090073244 0.0064319715 0.011969466 0.0086205355 -185.32807 0 455900 -185.32807 -185.32807 0.015612091 0.031571199 -0.0025843414 0.017849415 -185.32807 0 456000 -185.32807 -185.32807 0.0092154135 0.0010781221 0.0058789596 0.020689159 -185.32807 0 456029 -185.32807 -185.32807 -0.00025356164 0.0005979601 -0.0033282273 0.0019695822 -185.32807 0 Loop time of 12.7324 on 1 procs for 955 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.327178662 -185.328071063 -185.328071063 Force two-norm initial, final = 0.342062 1.79426e-05 Force max component initial, final = 0.277306 1.38909e-05 Final line search alpha, max atom move = 1 1.38909e-05 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.579 | 10.579 | 10.579 | 0.0 | 83.09 Neigh | 0.64816 | 0.64816 | 0.64816 | 0.0 | 5.09 Comm | 0.59958 | 0.59958 | 0.59958 | 0.0 | 4.71 Output | 0.020744 | 0.020744 | 0.020744 | 0.0 | 0.16 Modify | 0.0019538 | 0.0019538 | 0.0019538 | 0.0 | 0.02 Other | | 0.8826 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456029 -185.37162 -185.37162 -15.050577 45.0841 -15.578268 -74.657563 -185.37162 0 456100 -185.3726 -185.3726 -0.24114859 0.6923066 1.4935558 -2.9093081 -185.3726 0 456200 -185.37268 -185.37268 2.8501959 -0.49663916 2.3681171 6.6791099 -185.37268 0 456300 -185.37271 -185.37271 0.83476388 0.53774792 1.0462325 0.9203112 -185.37271 0 456400 -185.37271 -185.37271 -0.022839236 0.0064211712 -0.077089205 0.0021503262 -185.37271 0 456500 -185.37271 -185.37271 0.00022531367 -0.0051970494 9.6098576e-05 0.0057768918 -185.37271 0 456600 -185.37271 -185.37271 -0.0012181682 0.00015224988 -0.003506543 -0.00030021152 -185.37271 0 456606 -185.37271 -185.37271 0.0061877503 0.0093302788 0.011255292 -0.0020223203 -185.37271 0 Loop time of 8.81034 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.371622791 -185.372710196 -185.372710196 Force two-norm initial, final = 0.37491 6.18713e-05 Force max component initial, final = 0.311557 4.69662e-05 Final line search alpha, max atom move = 1 4.69662e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6646 | 6.6646 | 6.6646 | 0.0 | 75.64 Neigh | 1.3109 | 1.3109 | 1.3109 | 0.0 | 14.88 Comm | 0.28735 | 0.28735 | 0.28735 | 0.0 | 3.26 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.017567 | 0.017567 | 0.017567 | 0.0 | 0.20 Other | | 0.5297 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 306 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456606 -185.41736 -185.41736 -9.1348471 52.348577 -13.348638 -66.40448 -185.41736 0 456700 -185.41834 -185.41834 -4.7819847 -4.7523682 -2.0993962 -7.4941898 -185.41834 0 456800 -185.41837 -185.41837 -3.6736192 -2.548955 -2.6077035 -5.864199 -185.41837 0 456900 -185.41839 -185.41839 -1.5125898 -0.90644684 -1.1615427 -2.4697798 -185.41839 0 457000 -185.4184 -185.4184 -0.41883396 -0.75717602 -0.45482244 -0.044503404 -185.4184 0 457100 -185.4184 -185.4184 0.057625982 0.32937183 -0.071562523 -0.084931361 -185.4184 0 457200 -185.4184 -185.4184 -0.040600627 -0.055873415 -0.10215833 0.036229869 -185.4184 0 457300 -185.4184 -185.4184 -0.15457452 -0.095502875 -0.17845005 -0.18977062 -185.4184 0 457400 -185.4184 -185.4184 0.0029042772 0.0021966415 0.0037887223 0.0027274677 -185.4184 0 457500 -185.4184 -185.4184 -1.1659627e-05 6.1770879e-05 8.0212914e-05 -0.00017696267 -185.4184 0 457600 -185.4184 -185.4184 -2.4281198e-06 -2.3623352e-06 -2.4512633e-06 -2.4707609e-06 -185.4184 0 457700 -185.4184 -185.4184 1.9462616e-08 1.8431913e-08 2.2474031e-08 1.7481903e-08 -185.4184 0 457708 -185.4184 -185.4184 1.0873249e-08 2.1123434e-08 -2.1723351e-09 1.3668648e-08 -185.4184 0 Loop time of 16.1011 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 = -185.417363697 -185.418399923 -185.418399923 Force two-norm initial, final = 0.362561 1.6016e-10 Force max component initial, final = 0.277054 8.80914e-11 Final line search alpha, max atom move = 1 8.80914e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.477 | 12.477 | 12.477 | 0.0 | 77.49 Neigh | 1.907 | 1.907 | 1.907 | 0.0 | 11.84 Comm | 0.46835 | 0.46835 | 0.46835 | 0.0 | 2.91 Output | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.13 Modify | 0.0022352 | 0.0022352 | 0.0022352 | 0.0 | 0.01 Other | | 1.226 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 444 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457708 -185.46065 -185.46065 -12.164024 48.064877 -21.581779 -62.975171 -185.46065 0 457800 -185.46155 -185.46155 -2.0647009 -1.6082725 -2.4781173 -2.1077129 -185.46155 0 457900 -185.46163 -185.46163 0.47912361 0.81516839 0.79811533 -0.1759129 -185.46163 0 458000 -185.46164 -185.46164 -0.6078569 -0.39476089 -1.1014489 -0.32736088 -185.46164 0 458100 -185.46164 -185.46164 -0.49407556 -1.1784564 -0.63422642 0.33045615 -185.46164 0 458200 -185.46164 -185.46164 -0.0025328243 0.0047493414 -0.020808225 0.0084604112 -185.46164 0 458300 -185.46164 -185.46164 0.00057557987 -0.0024892414 0.0024420797 0.0017739013 -185.46164 0 458400 -185.46164 -185.46164 -5.8308294e-06 0.00040560703 -0.00029609887 -0.00012700065 -185.46164 0 458500 -185.46164 -185.46164 -2.0659158e-06 -7.7674185e-07 -3.7464739e-06 -1.6745316e-06 -185.46164 0 458600 -185.46164 -185.46164 3.5876247e-10 -2.4003055e-10 -2.6339483e-09 3.9502663e-09 -185.46164 0 458647 -185.46164 -185.46164 1.7104763e-09 1.4667401e-09 1.3641928e-09 2.3004959e-09 -185.46164 0 Loop time of 13.0634 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 = -185.460652476 -185.461642889 -185.461642889 Force two-norm initial, final = 0.347786 3.00069e-11 Force max component initial, final = 0.262707 9.59797e-12 Final line search alpha, max atom move = 1 9.59797e-12 Iterations, force evaluations = 939 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.915 | 10.915 | 10.915 | 0.0 | 83.55 Neigh | 0.99788 | 0.99788 | 0.99788 | 0.0 | 7.64 Comm | 0.38054 | 0.38054 | 0.38054 | 0.0 | 2.91 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0019424 | 0.0019424 | 0.0019424 | 0.0 | 0.01 Other | | 0.7679 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22485 ave 22485 max 22485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22485 Ave neighs/atom = 193.836 Neighbor list builds = 245 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 : 458647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458647 -185.49855 -185.49855 -6.2496194 46.654795 -13.400821 -52.002833 -185.49855 0 458700 -185.4992 -185.4992 3.9415144 6.9981122 0.01719298 4.8092381 -185.4992 0 458800 -185.49922 -185.49922 -0.11335495 -0.30622971 -0.23164897 0.19781384 -185.49922 0 458900 -185.49922 -185.49922 -0.076475197 -0.21590198 -0.10589597 0.092372356 -185.49922 0 459000 -185.49922 -185.49922 -0.0014992117 0.026698119 -0.038110386 0.0069146317 -185.49922 0 459100 -185.49922 -185.49922 0.0006993643 -0.0021425164 0.0026053535 0.0016352559 -185.49922 0 459200 -185.49922 -185.49922 0.0032861053 0.011017234 0.0075059423 -0.0086648605 -185.49922 0 459300 -185.49922 -185.49922 -0.00043113655 0.00098734566 0.0025025119 -0.0047832672 -185.49922 0 459328 -185.49922 -185.49922 0.0001264249 0.0024666971 -0.00080003498 -0.0012873874 -185.49922 0 Loop time of 9.19275 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.498547868 -185.499222129 -185.499222129 Force two-norm initial, final = 0.301148 1.2168e-05 Force max component initial, final = 0.216886 1.02841e-05 Final line search alpha, max atom move = 1 1.02841e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7762 | 7.7762 | 7.7762 | 0.0 | 84.59 Neigh | 0.4913 | 0.4913 | 0.4913 | 0.0 | 5.34 Comm | 0.24418 | 0.24418 | 0.24418 | 0.0 | 2.66 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.02 Other | | 0.6793 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459328 -185.52668 -185.52668 -13.182239 37.304295 -14.226885 -62.624128 -185.52668 0 459400 -185.5272 -185.5272 1.6002312 1.9794483 2.1834084 0.63783686 -185.5272 0 459500 -185.52722 -185.52722 1.0379868 2.6503285 2.3666509 -1.9030191 -185.52722 0 459600 -185.52724 -185.52724 0.56417138 1.0883182 1.3093625 -0.70516656 -185.52724 0 459700 -185.52724 -185.52724 -0.12606304 -0.30536066 0.23802847 -0.31085694 -185.52724 0 459800 -185.52724 -185.52724 0.1753945 0.16755688 0.21039752 0.14822911 -185.52724 0 459900 -185.52724 -185.52724 0.13392556 0.16652508 0.14123422 0.094017375 -185.52724 0 460000 -185.52724 -185.52724 0.037217063 0.079100756 0.10204455 -0.069494121 -185.52724 0 460100 -185.52724 -185.52724 -0.023148231 -0.076251115 -0.11507526 0.12188168 -185.52724 0 460200 -185.52724 -185.52724 0.0003887679 -0.017549174 0.016622464 0.0020930141 -185.52724 0 460300 -185.52724 -185.52724 0.0049938893 0.0067810791 -0.0018254663 0.010026055 -185.52724 0 460400 -185.52724 -185.52724 0.00015324909 -0.00017720534 0.00030716167 0.00032979093 -185.52724 0 460500 -185.52724 -185.52724 2.6648062e-05 3.1281954e-05 2.8607759e-05 2.0054474e-05 -185.52724 0 460600 -185.52724 -185.52724 3.177929e-08 -1.3675681e-05 1.6780937e-05 -3.0099183e-06 -185.52724 0 460660 -185.52724 -185.52724 1.7854224e-08 -8.7784916e-08 9.5044366e-08 4.6303223e-08 -185.52724 0 Loop time of 18.603 on 1 procs for 1332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.526684985 -185.527242319 -185.527242319 Force two-norm initial, final = 0.312381 7.17817e-10 Force max component initial, final = 0.261167 3.96372e-10 Final line search alpha, max atom move = 1 3.96372e-10 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.791 | 15.791 | 15.791 | 0.0 | 84.88 Neigh | 1.3157 | 1.3157 | 1.3157 | 0.0 | 7.07 Comm | 0.37551 | 0.37551 | 0.37551 | 0.0 | 2.02 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.035383 | 0.035383 | 0.035383 | 0.0 | 0.19 Other | | 1.085 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 346 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460660 -185.54231 -185.54231 3.1186743 29.002412 -6.9924765 -12.653913 -185.54231 0 460700 -185.54239 -185.54239 0.27010133 -0.0061136967 0.53856019 0.27785748 -185.54239 0 460800 -185.54241 -185.54241 -0.42204039 -0.12355956 -0.65791319 -0.48464841 -185.54241 0 460900 -185.54241 -185.54241 -0.025167432 -0.029032572 -0.033889689 -0.012580036 -185.54241 0 461000 -185.54241 -185.54241 0.17186162 0.16038326 0.14857792 0.20662368 -185.54241 0 461100 -185.54241 -185.54241 -0.027674074 0.039900465 -0.027279916 -0.095642772 -185.54241 0 461200 -185.54241 -185.54241 -0.0012725679 -0.0014338579 -0.0040830568 0.0016992109 -185.54241 0 461300 -185.54241 -185.54241 -0.0042287065 -0.0024199646 -0.006398132 -0.0038680228 -185.54241 0 461376 -185.54241 -185.54241 -5.6119106e-06 7.9688056e-05 0.00012227688 -0.00021880067 -185.54241 0 Loop time of 9.33918 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.542305408 -185.54240944 -185.54240944 Force two-norm initial, final = 0.13664 1.86396e-06 Force max component initial, final = 0.120937 9.12453e-07 Final line search alpha, max atom move = 1 9.12453e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1961 | 8.1961 | 8.1961 | 0.0 | 87.76 Neigh | 0.12953 | 0.12953 | 0.12953 | 0.0 | 1.39 Comm | 0.25835 | 0.25835 | 0.25835 | 0.0 | 2.77 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.021882 | 0.021882 | 0.021882 | 0.0 | 0.23 Other | | 0.7331 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 461376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461376 -185.54237 -185.54237 4.1177188 10.902623 -6.84155 8.2920837 -185.54237 0 461400 -185.54238 -185.54238 0.010383914 -0.2961945 0.26876716 0.05857908 -185.54238 0 461500 -185.54238 -185.54238 -0.035197599 0.1188395 -0.12557507 -0.098857223 -185.54238 0 461600 -185.54238 -185.54238 0.0018593607 0.063322085 -0.029950943 -0.027793059 -185.54238 0 461700 -185.54238 -185.54238 0.0003231847 0.016310881 -0.013699225 -0.0016421018 -185.54238 0 461800 -185.54238 -185.54238 0.00060556548 0.00036153712 0.00088520223 0.0005699571 -185.54238 0 461816 -185.54238 -185.54238 8.3464853e-06 1.3188759e-05 -1.9980301e-06 1.3848727e-05 -185.54238 0 Loop time of 5.58808 on 1 procs for 440 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.542369801 -185.542380057 -185.542380057 Force two-norm initial, final = 0.064077 2.32578e-07 Force max component initial, final = 0.0454622 5.77472e-08 Final line search alpha, max atom move = 1 5.77472e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.065 | 5.065 | 5.065 | 0.0 | 90.64 Neigh | 0.0076869 | 0.0076869 | 0.0076869 | 0.0 | 0.14 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 2.76 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.041764 | 0.041764 | 0.041764 | 0.0 | 0.75 Other | | 0.3194 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 461816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461816 -185.52635 -185.52635 5.4505958 -5.2882916 -5.0400706 26.68015 -185.52635 0 461900 -185.52648 -185.52648 0.12901387 0.25084451 0.67027194 -0.53407484 -185.52648 0 462000 -185.52648 -185.52648 -0.033099132 0.033531098 -0.031932388 -0.10089611 -185.52648 0 462100 -185.52648 -185.52648 0.012399089 0.0012153868 -0.025686101 0.061667982 -185.52648 0 462200 -185.52648 -185.52648 -0.060262743 -0.056651034 -0.071974615 -0.05216258 -185.52648 0 462300 -185.52648 -185.52648 -3.8928447e-05 -0.00070486835 -0.00040079508 0.00098887808 -185.52648 0 462400 -185.52648 -185.52648 -6.2543753e-07 7.2427547e-06 7.5669673e-06 -1.6686035e-05 -185.52648 0 462500 -185.52648 -185.52648 -3.0050186e-07 2.7799621e-07 -1.0373303e-06 -1.4217149e-07 -185.52648 0 462575 -185.52648 -185.52648 4.2893467e-09 1.2323557e-08 -9.5528028e-09 1.0097286e-08 -185.52648 0 Loop time of 9.75687 on 1 procs for 759 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.526346948 -185.526483622 -185.526483622 Force two-norm initial, final = 0.117619 3.70703e-10 Force max component initial, final = 0.111256 9.31817e-11 Final line search alpha, max atom move = 0.5 4.65909e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.585 | 8.585 | 8.585 | 0.0 | 87.99 Neigh | 0.13573 | 0.13573 | 0.13573 | 0.0 | 1.39 Comm | 0.19786 | 0.19786 | 0.19786 | 0.0 | 2.03 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.02 Other | | 0.8364 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 462575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462575 -185.49566 -185.49566 14.464097 -14.605409 1.2101749 56.787523 -185.49566 0 462600 -185.49612 -185.49612 8.3217915 16.377207 7.0769771 1.5111906 -185.49612 0 462700 -185.49618 -185.49618 1.3081876 1.3933467 2.0483996 0.48281655 -185.49618 0 462800 -185.49619 -185.49619 0.12598761 0.12190924 0.07131615 0.18473743 -185.49619 0 462900 -185.49619 -185.49619 0.013951539 -0.14431795 0.0024238437 0.18374872 -185.49619 0 463000 -185.49619 -185.49619 -0.0012304373 -0.0051304854 0.0011538642 0.00028530935 -185.49619 0 463011 -185.49619 -185.49619 0.0042854753 0.0095312636 0.0094910864 -0.006165924 -185.49619 0 Loop time of 5.91316 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.495656709 -185.496189107 -185.496189107 Force two-norm initial, final = 0.248562 6.1773e-05 Force max component initial, final = 0.236815 3.97571e-05 Final line search alpha, max atom move = 1 3.97571e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3148 | 5.3148 | 5.3148 | 0.0 | 89.88 Neigh | 0.22501 | 0.22501 | 0.22501 | 0.0 | 3.81 Comm | 0.069691 | 0.069691 | 0.069691 | 0.0 | 1.18 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.02 Other | | 0.3025 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 463011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463011 -185.45327 -185.45327 18.546524 -27.58017 4.7363512 78.48339 -185.45327 0 463100 -185.45422 -185.45422 1.5317073 0.46741594 1.6296339 2.4980721 -185.45422 0 463200 -185.45424 -185.45424 1.9722792 1.4105108 1.0806635 3.4256635 -185.45424 0 463300 -185.45425 -185.45425 0.95525893 0.68622588 0.59148225 1.5880686 -185.45425 0 463400 -185.45426 -185.45426 0.0041886571 0.00066672438 -0.0026536518 0.014552899 -185.45426 0 463500 -185.45426 -185.45426 -0.025584529 -0.021852457 -0.12822551 0.073324381 -185.45426 0 463600 -185.45426 -185.45426 -0.00073616611 0.00032841684 -0.0019251853 -0.0006117299 -185.45426 0 463700 -185.45426 -185.45426 0.00016199187 0.00016759732 5.4735316e-05 0.00026364298 -185.45426 0 463800 -185.45426 -185.45426 -3.9971767e-05 -7.0527634e-05 -2.3501911e-06 -4.7037476e-05 -185.45426 0 463900 -185.45426 -185.45426 -6.0792638e-05 -3.8527861e-05 -8.6378341e-05 -5.7471712e-05 -185.45426 0 464000 -185.45426 -185.45426 -2.3875729e-07 -4.7489513e-07 -1.4131956e-08 -2.2724478e-07 -185.45426 0 464067 -185.45426 -185.45426 5.0099582e-09 2.1551078e-09 4.755544e-09 8.1192228e-09 -185.45426 0 Loop time of 15.0094 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.453268464 -185.454255519 -185.454255519 Force two-norm initial, final = 0.35287 1.57999e-09 Force max component initial, final = 0.327332 2.66496e-10 Final line search alpha, max atom move = 1 2.66496e-10 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.822 | 11.822 | 11.822 | 0.0 | 78.77 Neigh | 1.7206 | 1.7206 | 1.7206 | 0.0 | 11.46 Comm | 0.47015 | 0.47015 | 0.47015 | 0.0 | 3.13 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0022197 | 0.0022197 | 0.0022197 | 0.0 | 0.01 Other | | 0.9938 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 342 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464067 -185.40293 -185.40293 9.248895 -52.533799 -4.5160774 84.796561 -185.40293 0 464100 -185.40406 -185.40406 2.3583733 1.1815046 3.3187289 2.5748865 -185.40406 0 464200 -185.40416 -185.40416 -3.2894088 -2.7052496 -3.6880567 -3.4749202 -185.40416 0 464300 -185.40418 -185.40418 -0.17107024 -0.23981702 0.035088362 -0.30848207 -185.40418 0 464400 -185.40418 -185.40418 -0.14400088 -0.36233418 -0.30309855 0.23343009 -185.40418 0 464500 -185.40418 -185.40418 0.0021130925 0.0047592602 0.010012647 -0.0084326292 -185.40418 0 464600 -185.40418 -185.40418 0.019387411 0.025867393 0.014572579 0.017722261 -185.40418 0 464700 -185.40418 -185.40418 0.0014898177 0.00053847635 -0.0029503959 0.0068813726 -185.40418 0 464800 -185.40418 -185.40418 -0.0030517003 -0.0042199411 -0.0044247018 -0.00051045812 -185.40418 0 464810 -185.40418 -185.40418 -0.0011349736 0.0012119792 0.0014170664 -0.0060339662 -185.40418 0 Loop time of 10.1159 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 = -185.402931102 -185.404179137 -185.404179137 Force two-norm initial, final = 0.422494 2.67616e-05 Force max component initial, final = 0.353722 2.51645e-05 Final line search alpha, max atom move = 1 2.51645e-05 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3513 | 8.3513 | 8.3513 | 0.0 | 82.56 Neigh | 0.68577 | 0.68577 | 0.68577 | 0.0 | 6.78 Comm | 0.29452 | 0.29452 | 0.29452 | 0.0 | 2.91 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0015247 | 0.0015247 | 0.0015247 | 0.0 | 0.02 Other | | 0.7824 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 150 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 : 464810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464810 -185.34846 -185.34846 8.7642373 -63.28139 -0.66024351 90.234345 -185.34846 0 464900 -185.34984 -185.34984 -1.6057767 -3.4007896 -2.1157614 0.69922096 -185.34984 0 465000 -185.34987 -185.34987 -3.2475114 -3.67815 -4.7077255 -1.3566588 -185.34987 0 465100 -185.34988 -185.34988 -0.78150837 -1.1874115 -1.0468057 -0.11030794 -185.34988 0 465200 -185.34989 -185.34989 -0.029255662 0.24068149 -0.024578473 -0.30387001 -185.34989 0 465300 -185.34989 -185.34989 -0.19910473 -0.14344788 -0.18347682 -0.27038948 -185.34989 0 465400 -185.34989 -185.34989 0.023950987 0.040679062 0.051039484 -0.019865586 -185.34989 0 465500 -185.34989 -185.34989 -0.0048804836 -0.031332774 -0.053148561 0.069839884 -185.34989 0 465600 -185.34989 -185.34989 -0.010061247 -0.027943673 -0.023885463 0.021645396 -185.34989 0 465700 -185.34989 -185.34989 -0.0065994257 -0.0063456743 -0.0060205976 -0.0074320051 -185.34989 0 465800 -185.34989 -185.34989 0.0026065386 0.0132437 0.0083306363 -0.013754721 -185.34989 0 465900 -185.34989 -185.34989 0.00043678811 -7.3705897e-05 0.0019980146 -0.00061394439 -185.34989 0 466000 -185.34989 -185.34989 -2.6097669e-06 9.2477111e-06 -1.3882845e-05 -3.1941671e-06 -185.34989 0 466100 -185.34989 -185.34989 -7.6955279e-07 -8.0272732e-07 -7.6388218e-07 -7.4204887e-07 -185.34989 0 466200 -185.34989 -185.34989 -2.5463307e-09 -8.283755e-10 -3.4880145e-09 -3.3226021e-09 -185.34989 0 466300 -185.34989 -185.34989 7.7827271e-10 1.9287747e-09 -2.0651063e-09 2.4711498e-09 -185.34989 0 466400 -185.34989 -185.34989 6.500343e-10 -1.346806e-10 1.2090368e-09 8.7574668e-10 -185.34989 0 466457 -185.34989 -185.34989 1.8160541e-10 -5.0550128e-11 3.4056483e-10 2.5480152e-10 -185.34989 0 Loop time of 22.6278 on 1 procs for 1647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.348464593 -185.349886527 -185.349886527 Force two-norm initial, final = 0.4662 1.91373e-12 Force max component initial, final = 0.376447 1.4208e-12 Final line search alpha, max atom move = 1 1.4208e-12 Iterations, force evaluations = 1647 3294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.807 | 18.807 | 18.807 | 0.0 | 83.12 Neigh | 1.6129 | 1.6129 | 1.6129 | 0.0 | 7.13 Comm | 0.67211 | 0.67211 | 0.67211 | 0.0 | 2.97 Output | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.00 Modify | 0.003397 | 0.003397 | 0.003397 | 0.0 | 0.02 Other | | 1.531 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 389 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466457 -185.29356 -185.29356 17.194821 -55.001666 8.7481698 97.837958 -185.29356 0 466500 -185.29498 -185.29498 8.0355094 3.3831999 8.2109014 12.512427 -185.29498 0 466600 -185.29508 -185.29508 5.0482761 6.4683188 6.8428228 1.8336867 -185.29508 0 466700 -185.29512 -185.29512 1.4608183 2.227873 1.8576674 0.29691441 -185.29512 0 466800 -185.29512 -185.29512 0.21616581 0.38573238 0.50856205 -0.24579701 -185.29512 0 466900 -185.29512 -185.29512 -0.027802893 0.13770942 0.42213593 -0.64325403 -185.29512 0 467000 -185.29512 -185.29512 -0.023250775 -0.034288272 -0.02151074 -0.013953313 -185.29512 0 467100 -185.29512 -185.29512 0.0016978283 0.0021823177 -0.00049566576 0.003406833 -185.29512 0 467163 -185.29512 -185.29512 1.3149378e-06 1.3372049e-05 -6.0783234e-06 -3.3489121e-06 -185.29512 0 Loop time of 11.3684 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.293560589 -185.295124257 -185.295124257 Force two-norm initial, final = 0.476462 2.09049e-06 Force max component initial, final = 0.408207 4.59648e-07 Final line search alpha, max atom move = 0.5 2.29824e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5377 | 8.5377 | 8.5377 | 0.0 | 75.10 Neigh | 1.9172 | 1.9172 | 1.9172 | 0.0 | 16.86 Comm | 0.38575 | 0.38575 | 0.38575 | 0.0 | 3.39 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0014889 | 0.0014889 | 0.0014889 | 0.0 | 0.01 Other | | 0.5261 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 500 Dangerous builds = 433 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467163 -185.24201 -185.24201 20.205893 -50.446546 16.272267 94.791957 -185.24201 0 467200 -185.24338 -185.24338 -0.9635806 -2.2779099 -0.66436733 0.051535373 -185.24338 0 467300 -185.24347 -185.24347 0.63879895 1.2020571 0.86516772 -0.15082795 -185.24347 0 467400 -185.24348 -185.24348 0.062987873 0.044303721 0.11008264 0.034577252 -185.24348 0 467500 -185.24348 -185.24348 0.10968248 -0.040409573 0.085242244 0.28421477 -185.24348 0 467600 -185.24348 -185.24348 -0.0026455712 -0.0055697063 -0.0041790239 0.0018120165 -185.24348 0 467700 -185.24349 -185.24349 -0.010544386 -0.013056798 -0.028845512 0.010269151 -185.24349 0 467800 -185.24349 -185.24349 -0.0061198409 -0.0092122621 -0.012536783 0.0033895223 -185.24349 0 467846 -185.24349 -185.24349 -0.0032610019 -0.0047331662 0.0047948422 -0.0098446816 -185.24349 0 Loop time of 9.34303 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.242010338 -185.243485007 -185.243485007 Force two-norm initial, final = 0.459693 5.03374e-05 Force max component initial, final = 0.39558 4.10789e-05 Final line search alpha, max atom move = 1 4.10789e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7397 | 7.7397 | 7.7397 | 0.0 | 82.84 Neigh | 0.66343 | 0.66343 | 0.66343 | 0.0 | 7.10 Comm | 0.28732 | 0.28732 | 0.28732 | 0.0 | 3.08 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.021833 | 0.021833 | 0.021833 | 0.0 | 0.23 Other | | 0.6305 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467846 -185.19611 -185.19611 16.315684 -46.040501 7.0168441 87.97071 -185.19611 0 467900 -185.19723 -185.19723 0.54904521 0.62791536 1.0149488 0.0042714355 -185.19723 0 468000 -185.19729 -185.19729 -4.1971186 -4.5277319 -6.9110883 -1.1525356 -185.19729 0 468100 -185.1973 -185.1973 0.095922148 0.03115116 0.12351976 0.13309553 -185.1973 0 468200 -185.1973 -185.1973 -0.0092554375 0.0066421879 -0.015795881 -0.018612619 -185.1973 0 468300 -185.1973 -185.1973 -0.019491774 0.011666726 -0.030274981 -0.039867068 -185.1973 0 468400 -185.1973 -185.1973 -0.011873772 -0.01972107 -0.026017208 0.010116961 -185.1973 0 468500 -185.1973 -185.1973 0.0030638421 0.0097780846 -0.027796895 0.027210337 -185.1973 0 468600 -185.1973 -185.1973 0.017912321 0.01949133 0.070462 -0.036216366 -185.1973 0 468700 -185.1973 -185.1973 0.003098211 0.0051821355 0.012251564 -0.008139066 -185.1973 0 468800 -185.1973 -185.1973 0.0028233167 0.0084850735 0.0035911543 -0.0036062776 -185.1973 0 468900 -185.1973 -185.1973 0.011520211 0.010337828 -0.0059126167 0.030135421 -185.1973 0 469000 -185.1973 -185.1973 -0.0042336295 -0.0039244672 -0.0045082951 -0.0042681263 -185.1973 0 469096 -185.1973 -185.1973 -4.7302454e-07 5.9221929e-05 -6.7127979e-05 6.4869762e-06 -185.1973 0 Loop time of 16.4371 on 1 procs for 1250 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.196105932 -185.197304371 -185.197304371 Force two-norm initial, final = 0.421077 5.45359e-07 Force max component initial, final = 0.3672 2.80239e-07 Final line search alpha, max atom move = 1 2.80239e-07 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.179 | 14.179 | 14.179 | 0.0 | 86.26 Neigh | 0.68332 | 0.68332 | 0.68332 | 0.0 | 4.16 Comm | 0.32867 | 0.32867 | 0.32867 | 0.0 | 2.00 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.039279 | 0.039279 | 0.039279 | 0.0 | 0.24 Other | | 1.206 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 139 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469096 -185.15827 -185.15827 15.433021 -44.378183 7.2774384 83.399808 -185.15827 0 469100 -185.1586 -185.1586 -86.474874 -86.46202 -85.648314 -87.314289 -185.1586 0 469200 -185.15921 -185.15921 -0.32053458 2.17164 1.7321298 -4.8653735 -185.15921 0 469300 -185.15923 -185.15923 0.56366837 2.1113529 1.812171 -2.2325188 -185.15923 0 469400 -185.15923 -185.15923 0.15324198 0.55144536 -0.11579404 0.024074624 -185.15923 0 469500 -185.15923 -185.15923 0.021707567 0.053804638 0.18314371 -0.17182564 -185.15923 0 469600 -185.15923 -185.15923 -0.0032805568 -0.034051696 0.01305199 0.011158035 -185.15923 0 469700 -185.15923 -185.15923 -0.00092051767 -0.0017314056 -0.0026233379 0.0015931905 -185.15923 0 469800 -185.15923 -185.15923 8.5466199e-05 -0.0012487248 0.0011192266 0.00038589687 -185.15923 0 469900 -185.15923 -185.15923 0.00010956938 0.00010340034 7.8474037e-05 0.00014683377 -185.15923 0 470000 -185.15923 -185.15923 4.4508508e-05 5.2167859e-06 5.130053e-05 7.7008209e-05 -185.15923 0 470039 -185.15923 -185.15923 6.9817633e-07 -3.0748299e-06 -8.044619e-06 1.3213978e-05 -185.15923 0 Loop time of 12.8834 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.158271902 -185.15923389 -185.15923389 Force two-norm initial, final = 0.399774 7.58582e-08 Force max component initial, final = 0.34821 5.5165e-08 Final line search alpha, max atom move = 1 5.5165e-08 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.511 | 10.511 | 10.511 | 0.0 | 81.59 Neigh | 1.0972 | 1.0972 | 1.0972 | 0.0 | 8.52 Comm | 0.34565 | 0.34565 | 0.34565 | 0.0 | 2.68 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.01 Other | | 0.9269 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 215 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 : 470039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470039 -185.12948 -185.12948 12.302108 -39.913763 6.2943653 70.525722 -185.12948 0 470100 -185.13002 -185.13002 1.8127359 3.1645779 1.3769213 0.89670857 -185.13002 0 470200 -185.13007 -185.13007 -2.1985557 -2.7490394 -3.1307678 -0.71585975 -185.13007 0 470300 -185.13009 -185.13009 0.1725845 0.15664428 -0.061878337 0.42298757 -185.13009 0 470400 -185.1301 -185.1301 0.10975752 0.22435389 -0.070934085 0.17585277 -185.1301 0 470500 -185.1301 -185.1301 0.012356931 -0.0070941751 0.020211516 0.023953452 -185.1301 0 470600 -185.1301 -185.1301 -0.002039426 0.002102328 -0.016882607 0.0086620009 -185.1301 0 470700 -185.1301 -185.1301 -0.021283728 -0.0197656 -0.02917127 -0.014914315 -185.1301 0 470800 -185.1301 -185.1301 -0.0004422833 -0.0023436941 0.0014036213 -0.00038677709 -185.1301 0 470849 -185.1301 -185.1301 7.1009289e-05 -0.0013974375 0.0014486766 0.00016178883 -185.1301 0 Loop time of 11.5479 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.129479929 -185.130097654 -185.130097654 Force two-norm initial, final = 0.342277 8.46896e-06 Force max component initial, final = 0.294526 6.05039e-06 Final line search alpha, max atom move = 1 6.05039e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8986 | 8.8986 | 8.8986 | 0.0 | 77.06 Neigh | 1.4656 | 1.4656 | 1.4656 | 0.0 | 12.69 Comm | 0.3722 | 0.3722 | 0.3722 | 0.0 | 3.22 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.01 Other | | 0.8096 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 282 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470849 -185.11108 -185.11108 8.4526348 -18.288372 3.0840608 40.562215 -185.11108 0 470900 -185.11129 -185.11129 0.2691984 0.76021277 0.55707074 -0.50968832 -185.11129 0 471000 -185.1113 -185.1113 -0.37159519 -0.10298697 -0.3294452 -0.6823534 -185.1113 0 471100 -185.1113 -185.1113 -0.18177407 -0.30574139 -0.17227198 -0.067308857 -185.1113 0 471200 -185.1113 -185.1113 0.070320528 0.092010982 0.034677651 0.084272951 -185.1113 0 471300 -185.1113 -185.1113 -0.0012844945 -0.0032670267 -0.0043107214 0.0037242647 -185.1113 0 471400 -185.1113 -185.1113 -0.0018245631 0.0015274872 -0.02263812 0.015636944 -185.1113 0 471500 -185.1113 -185.1113 0.0001977611 0.00010484715 -0.00028076173 0.00076919789 -185.1113 0 471539 -185.1113 -185.1113 -0.00010166054 -0.00013743204 0.0002344737 -0.00040202329 -185.1113 0 Loop time of 8.86455 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 = -185.111075642 -185.111297416 -185.111297416 Force two-norm initial, final = 0.188583 2.04798e-06 Force max component initial, final = 0.169422 1.6791e-06 Final line search alpha, max atom move = 1 1.6791e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9247 | 7.9247 | 7.9247 | 0.0 | 89.40 Neigh | 0.076789 | 0.076789 | 0.076789 | 0.0 | 0.87 Comm | 0.25954 | 0.25954 | 0.25954 | 0.0 | 2.93 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.02 Other | | 0.6019 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 46 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 : 471539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471539 -185.10259 -185.10259 8.9923246 2.8470692 2.0378722 22.092032 -185.10259 0 471600 -185.10266 -185.10266 0.33825534 0.21613524 0.37443859 0.4241922 -185.10266 0 471700 -185.10266 -185.10266 -0.12455004 -0.19506405 -0.1333513 -0.045234787 -185.10266 0 471800 -185.10266 -185.10266 -0.10884788 -0.097916506 -0.23992047 0.011293346 -185.10266 0 471900 -185.10266 -185.10266 0.0036277593 0.010337713 -0.0013049011 0.0018504662 -185.10266 0 472000 -185.10266 -185.10266 -0.00067308098 -0.00093342406 -0.0025597124 0.0014738935 -185.10266 0 472100 -185.10266 -185.10266 0.0023633104 -0.002282254 0.0083519715 0.0010202136 -185.10266 0 472200 -185.10266 -185.10266 -0.00014749487 -0.00017306995 -0.00030640329 3.6988632e-05 -185.10266 0 472300 -185.10266 -185.10266 -5.7227691e-06 -8.4325482e-06 -2.8331915e-06 -5.9025675e-06 -185.10266 0 472400 -185.10266 -185.10266 9.0599301e-06 -6.0918404e-06 2.2305085e-05 1.0966546e-05 -185.10266 0 472453 -185.10266 -185.10266 -3.6989987e-08 -1.4571646e-07 1.5811158e-07 -1.2336509e-07 -185.10266 0 Loop time of 11.6774 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.102591274 -185.102659448 -185.102659448 Force two-norm initial, final = 0.0947152 1.17277e-09 Force max component initial, final = 0.092283 6.6052e-10 Final line search alpha, max atom move = 1 6.6052e-10 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.232 | 10.232 | 10.232 | 0.0 | 87.62 Neigh | 0.22988 | 0.22988 | 0.22988 | 0.0 | 1.97 Comm | 0.36906 | 0.36906 | 0.36906 | 0.0 | 3.16 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.02 Other | | 0.8447 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 44 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 : 472453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472453 -185.10495 -185.10495 1.0071908 -1.5183447 3.7799155 0.76000145 -185.10495 0 472500 -185.10496 -185.10496 0.011626775 -0.010524577 0.012362777 0.033042124 -185.10496 0 472600 -185.10496 -185.10496 -0.0081823206 -0.008770923 -0.0060585715 -0.0097174672 -185.10496 0 472700 -185.10496 -185.10496 0.0012727953 0.0011060591 0.0017955138 0.00091681301 -185.10496 0 472800 -185.10496 -185.10496 -0.000227784 -0.00033798174 -0.00024826507 -9.710518e-05 -185.10496 0 472857 -185.10496 -185.10496 -8.6116142e-10 4.0258417e-07 -4.0770971e-07 2.5420591e-09 -185.10496 0 Loop time of 5.09121 on 1 procs for 404 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.104954466 -185.104957819 -185.104957819 Force two-norm initial, final = 0.0179084 1.0682e-08 Force max component initial, final = 0.0157908 1.9303e-09 Final line search alpha, max atom move = 0.5 9.65148e-10 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5692 | 4.5692 | 4.5692 | 0.0 | 89.75 Neigh | 0.021922 | 0.021922 | 0.021922 | 0.0 | 0.43 Comm | 0.074605 | 0.074605 | 0.074605 | 0.0 | 1.47 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.02 Other | | 0.4245 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 472857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472857 -185.11767 -185.11767 1.442202 15.344646 2.4152651 -13.433305 -185.11767 0 472900 -185.11772 -185.11772 -0.34236323 -0.32107753 -0.52657176 -0.17944039 -185.11772 0 473000 -185.11773 -185.11773 0.20483458 0.074763371 0.38564116 0.15409921 -185.11773 0 473100 -185.11773 -185.11773 0.028527997 -0.0069171833 0.062448756 0.030052419 -185.11773 0 473200 -185.11773 -185.11773 0.016350728 0.074940904 -2.5492509e-05 -0.025863227 -185.11773 0 473300 -185.11773 -185.11773 -0.0015242342 -0.0030987886 -0.001031467 -0.00044244707 -185.11773 0 473400 -185.11773 -185.11773 -0.00054401278 -0.00037102553 -0.0015030653 0.00024205251 -185.11773 0 473500 -185.11773 -185.11773 -0.00044058352 -0.0017839682 -0.00025188412 0.00071410177 -185.11773 0 473600 -185.11773 -185.11773 7.900301e-07 1.5415397e-06 -2.1146965e-08 8.4969758e-07 -185.11773 0 473612 -185.11773 -185.11773 -1.9442005e-08 2.3437735e-09 -1.1287291e-07 5.2203124e-08 -185.11773 0 Loop time of 9.60358 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.117666914 -185.11772588 -185.11772588 Force two-norm initial, final = 0.0875866 2.83829e-08 Force max component initial, final = 0.0641037 6.99709e-09 Final line search alpha, max atom move = 0.5 3.49855e-09 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5502 | 8.5502 | 8.5502 | 0.0 | 89.03 Neigh | 0.13228 | 0.13228 | 0.13228 | 0.0 | 1.38 Comm | 0.24115 | 0.24115 | 0.24115 | 0.0 | 2.51 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.02 Other | | 0.678 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 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 : 473612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473612 -185.14021 -185.14021 0.11450695 34.515604 -3.3899842 -30.782099 -185.14021 0 473700 -185.14042 -185.14042 0.33259898 0.54179589 1.6563176 -1.2003166 -185.14042 0 473800 -185.14042 -185.14042 -0.089525077 -0.15242476 0.18912873 -0.3052792 -185.14042 0 473900 -185.14042 -185.14042 -0.14733758 -0.14159568 0.066622072 -0.36703912 -185.14042 0 474000 -185.14042 -185.14042 -0.061393647 -0.083508011 -0.018467168 -0.082205761 -185.14042 0 474100 -185.14042 -185.14042 -0.011096337 0.02735074 -0.020556197 -0.040083554 -185.14042 0 474200 -185.14042 -185.14042 0.0027222771 -0.00064421125 -0.0081681841 0.016979227 -185.14042 0 474300 -185.14042 -185.14042 0.0053210157 0.0017863178 0.007618779 0.0065579503 -185.14042 0 474331 -185.14042 -185.14042 0.00095584554 -0.00079097022 0.002659885 0.0009986218 -185.14042 0 Loop time of 9.23773 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 = -185.140205438 -185.140421095 -185.140421095 Force two-norm initial, final = 0.196047 1.26806e-05 Force max component initial, final = 0.144193 1.11125e-05 Final line search alpha, max atom move = 1 1.11125e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0978 | 8.0978 | 8.0978 | 0.0 | 87.66 Neigh | 0.2615 | 0.2615 | 0.2615 | 0.0 | 2.83 Comm | 0.22447 | 0.22447 | 0.22447 | 0.0 | 2.43 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.021857 | 0.021857 | 0.021857 | 0.0 | 0.24 Other | | 0.6318 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474331 -185.17169 -185.17169 -8.9267757 31.383942 -4.6927704 -53.471498 -185.17169 0 474400 -185.17216 -185.17216 0.21765795 0.26024624 0.14499959 0.247728 -185.17216 0 474500 -185.17218 -185.17218 0.20157469 0.23363194 0.20203929 0.16905285 -185.17218 0 474600 -185.17218 -185.17218 -0.040451692 -0.076238368 0.074999987 -0.1201167 -185.17218 0 474700 -185.17218 -185.17218 -0.068113751 -0.12862857 -0.14092156 0.065208874 -185.17218 0 474800 -185.17218 -185.17218 -0.0832596 -0.016255855 -0.18287983 -0.050643119 -185.17218 0 474900 -185.17218 -185.17218 0.024588692 0.041569333 0.046126373 -0.013929631 -185.17218 0 475000 -185.17218 -185.17218 0.00015765189 -0.00033559695 -0.00052193941 0.001330492 -185.17218 0 475100 -185.17218 -185.17218 0.00042888262 0.0001856061 0.00060953386 0.00049150789 -185.17218 0 475188 -185.17218 -185.17218 -1.0672043e-05 -1.1136436e-05 -8.298267e-06 -1.2581426e-05 -185.17218 0 Loop time of 11.3701 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.171685054 -185.172183817 -185.172183817 Force two-norm initial, final = 0.263704 7.99867e-08 Force max component initial, final = 0.223379 5.25638e-08 Final line search alpha, max atom move = 1 5.25638e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6882 | 9.6882 | 9.6882 | 0.0 | 85.21 Neigh | 0.70333 | 0.70333 | 0.70333 | 0.0 | 6.19 Comm | 0.29899 | 0.29899 | 0.29899 | 0.0 | 2.63 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.022168 | 0.022168 | 0.022168 | 0.0 | 0.19 Other | | 0.657 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 128 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 : 475188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475188 -185.21141 -185.21141 -21.805909 32.626052 -10.598059 -87.445718 -185.21141 0 475200 -185.21223 -185.21223 -10.993365 -5.9803841 -11.288633 -15.711077 -185.21223 0 475300 -185.21254 -185.21254 -4.439763 -4.764625 -5.1978684 -3.3567957 -185.21254 0 475400 -185.21258 -185.21258 -1.7183133 -2.072488 -1.4160273 -1.6664245 -185.21258 0 475500 -185.21259 -185.21259 -0.06096062 -0.35294137 -0.13432564 0.30438515 -185.21259 0 475600 -185.21259 -185.21259 -0.065024578 -0.084060029 -0.092067818 -0.018945888 -185.21259 0 475700 -185.21259 -185.21259 0.14218668 0.10186443 0.1707726 0.15392302 -185.21259 0 475800 -185.21259 -185.21259 -0.014323982 -0.0080629822 -0.0079966355 -0.026912329 -185.21259 0 475900 -185.21259 -185.21259 0.0031439221 0.0030476616 0.0033896105 0.0029944942 -185.21259 0 475989 -185.21259 -185.21259 -0.0011632037 -0.0024484898 -0.0012682165 0.00022709523 -185.21259 0 Loop time of 11.0919 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.211410395 -185.212592021 -185.212592021 Force two-norm initial, final = 0.396876 1.32232e-05 Force max component initial, final = 0.36527 1.02232e-05 Final line search alpha, max atom move = 1 1.02232e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8369 | 8.8369 | 8.8369 | 0.0 | 79.67 Neigh | 1.2582 | 1.2582 | 1.2582 | 0.0 | 11.34 Comm | 0.31424 | 0.31424 | 0.31424 | 0.0 | 2.83 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 0.02 Other | | 0.6806 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 223 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 : 475989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475989 -185.25864 -185.25864 -24.141563 38.846545 -11.329592 -99.941642 -185.25864 0 476000 -185.25953 -185.25953 31.953156 53.040656 18.455857 24.362954 -185.25953 0 476100 -185.26004 -185.26004 -5.5862729 -3.9527475 -5.6674398 -7.1386315 -185.26004 0 476200 -185.26008 -185.26008 -1.2645482 -1.6808407 -1.264048 -0.84875567 -185.26008 0 476300 -185.26009 -185.26009 0.15220517 -0.60289605 -0.79759169 1.8571033 -185.26009 0 476400 -185.26009 -185.26009 -0.045480277 -0.046151087 -0.044784508 -0.045505236 -185.26009 0 476500 -185.26009 -185.26009 0.036051546 0.13992167 -0.14513792 0.11337089 -185.26009 0 476600 -185.26009 -185.26009 0.014026666 0.0079056217 0.016959191 0.017215186 -185.26009 0 476700 -185.26009 -185.26009 9.5090408e-06 4.1537604e-05 0.00034213018 -0.00035514066 -185.26009 0 476743 -185.26009 -185.26009 -2.0246867e-05 -0.00096460892 0.00037387031 0.00052999801 -185.26009 0 Loop time of 10.7791 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.258639439 -185.260092703 -185.260092703 Force two-norm initial, final = 0.45546 5.33062e-06 Force max component initial, final = 0.417361 4.02608e-06 Final line search alpha, max atom move = 1 4.02608e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8565 | 8.8565 | 8.8565 | 0.0 | 82.16 Neigh | 1.1828 | 1.1828 | 1.1828 | 0.0 | 10.97 Comm | 0.2095 | 0.2095 | 0.2095 | 0.0 | 1.94 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.01 Other | | 0.5284 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 264 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 : 476743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476743 -185.31119 -185.31119 -23.837219 37.975615 -13.393954 -96.093317 -185.31119 0 476800 -185.31257 -185.31257 -7.2977047 -11.398981 -6.329923 -4.16421 -185.31257 0 476900 -185.31264 -185.31264 1.6671515 2.7954383 3.3420524 -1.1360363 -185.31264 0 477000 -185.31269 -185.31269 1.0656496 2.4103878 2.0440534 -1.2574923 -185.31269 0 477100 -185.3127 -185.3127 1.0309624 0.76255239 1.1112976 1.2190371 -185.3127 0 477200 -185.3127 -185.3127 -0.20485451 6.3245448e-05 -0.079473821 -0.53515294 -185.3127 0 477300 -185.3127 -185.3127 -0.09622481 -0.08408505 -0.073985601 -0.13060378 -185.3127 0 477400 -185.3127 -185.3127 -0.0027192314 -0.0051806519 -0.0044697585 0.0014927162 -185.3127 0 477500 -185.3127 -185.3127 0.00097820594 0.00023906737 8.3806524e-06 0.0026871698 -185.3127 0 477600 -185.3127 -185.3127 8.6735994e-07 7.2141898e-06 3.4933483e-06 -8.1054583e-06 -185.3127 0 477628 -185.3127 -185.3127 1.5779556e-05 9.7575355e-07 6.8285265e-06 3.9534389e-05 -185.3127 0 Loop time of 13.2585 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 = -185.311190328 -185.312697245 -185.312697245 Force two-norm initial, final = 0.441267 1.68823e-07 Force max component initial, final = 0.401157 1.65057e-07 Final line search alpha, max atom move = 1 1.65057e-07 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.348 | 10.348 | 10.348 | 0.0 | 78.05 Neigh | 1.7729 | 1.7729 | 1.7729 | 0.0 | 13.37 Comm | 0.50889 | 0.50889 | 0.50889 | 0.0 | 3.84 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.02227 | 0.02227 | 0.02227 | 0.0 | 0.17 Other | | 0.6058 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 430 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477628 -185.36548 -185.36548 -22.215784 48.816576 -14.748652 -100.71528 -185.36548 0 477700 -185.36705 -185.36705 -1.4580706 -2.5227354 -1.4252447 -0.42623168 -185.36705 0 477800 -185.36709 -185.36709 -0.17303037 -1.5675367 -1.4216744 2.47012 -185.36709 0 477900 -185.36709 -185.36709 -0.13228911 -0.039080315 -0.00054136546 -0.35724566 -185.36709 0 478000 -185.36709 -185.36709 0.45418152 0.46436582 0.5306928 0.36748592 -185.36709 0 478100 -185.36709 -185.36709 -0.052667977 -0.063690221 -0.0036116355 -0.090702074 -185.36709 0 478200 -185.36709 -185.36709 0.001774945 -0.0095828162 -0.00042981762 0.015337469 -185.36709 0 478300 -185.36709 -185.36709 0.018784977 0.025636682 0.020372131 0.010346117 -185.36709 0 478400 -185.36709 -185.36709 -3.6434956e-05 -0.00019474971 -0.00014304398 0.00022848882 -185.36709 0 478500 -185.36709 -185.36709 -2.6286206e-05 -8.8127654e-06 -0.00024836056 0.00017831471 -185.36709 0 478526 -185.36709 -185.36709 -8.4316124e-06 -7.4398453e-06 -4.735864e-06 -1.3119128e-05 -185.36709 0 Loop time of 12.1968 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.365484195 -185.367090856 -185.367090856 Force two-norm initial, final = 0.477293 8.06655e-08 Force max component initial, final = 0.420338 5.47618e-08 Final line search alpha, max atom move = 1 5.47618e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 84.32 Neigh | 0.89787 | 0.89787 | 0.89787 | 0.0 | 7.36 Comm | 0.37494 | 0.37494 | 0.37494 | 0.0 | 3.07 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.038457 | 0.038457 | 0.038457 | 0.0 | 0.32 Other | | 0.6014 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 198 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478526 -185.41835 -185.41835 -21.519099 46.522535 -4.4596276 -106.6202 -185.41835 0 478600 -185.41989 -185.41989 1.0856703 0.43331085 -0.28449439 3.1081946 -185.41989 0 478700 -185.41997 -185.41997 0.046265952 0.062406342 0.03292246 0.043469054 -185.41997 0 478800 -185.41997 -185.41997 0.10398234 0.10174471 0.072370635 0.13783168 -185.41997 0 478900 -185.41997 -185.41997 -0.0016417229 0.0062971248 -0.0063327758 -0.0048895178 -185.41997 0 479000 -185.41997 -185.41997 0.0026185682 0.00075220668 -0.013282272 0.02038577 -185.41997 0 479100 -185.41997 -185.41997 0.0026572769 0.00019275926 0.02422652 -0.016447449 -185.41997 0 479200 -185.41997 -185.41997 0.0028873263 0.0033273178 -0.021655509 0.02699017 -185.41997 0 479294 -185.41997 -185.41997 0.0013661829 0.00095915918 0.0016735517 0.0014658378 -185.41997 0 Loop time of 10.5583 on 1 procs for 768 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 = -185.418350343 -185.419973312 -185.419973312 Force two-norm initial, final = 0.491374 1.57321e-05 Force max component initial, final = 0.444884 6.98222e-06 Final line search alpha, max atom move = 1 6.98222e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6822 | 8.6822 | 8.6822 | 0.0 | 82.23 Neigh | 0.83916 | 0.83916 | 0.83916 | 0.0 | 7.95 Comm | 0.3758 | 0.3758 | 0.3758 | 0.0 | 3.56 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.02 Other | | 0.6593 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22473 ave 22473 max 22473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22473 Ave neighs/atom = 193.733 Neighbor list builds = 194 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 : 479294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479294 -185.4664 -185.4664 -19.778016 40.197743 -2.6005695 -96.931223 -185.4664 0 479300 -185.46715 -185.46715 -47.607229 -30.233945 -63.793215 -48.794529 -185.46715 0 479400 -185.46773 -185.46773 -3.3005813 0.78541058 -5.1812225 -5.5059321 -185.46773 0 479500 -185.46776 -185.46776 -0.15302316 -0.041257378 -0.075420294 -0.3423918 -185.46776 0 479600 -185.46776 -185.46776 -0.22365223 -0.19048787 -0.2213284 -0.25914042 -185.46776 0 479700 -185.46776 -185.46776 -0.25515809 -0.32146712 -0.3653218 -0.078685362 -185.46776 0 479800 -185.46776 -185.46776 0.014289958 0.020891507 0.018995481 0.0029828865 -185.46776 0 479900 -185.46776 -185.46776 0.0018761697 0.0036484233 0.010195431 -0.0082153454 -185.46776 0 480000 -185.46776 -185.46776 0.00094582644 0.0017070529 0.00079475387 0.00033567258 -185.46776 0 480100 -185.46776 -185.46776 -6.6089331e-05 -8.4730458e-05 -0.00025058347 0.00013704594 -185.46776 0 480200 -185.46776 -185.46776 -0.0001580002 0.00038216161 -0.00022047316 -0.00063568905 -185.46776 0 480300 -185.46776 -185.46776 -2.5115444e-05 -6.1933507e-05 -4.0050114e-05 2.6637288e-05 -185.46776 0 480400 -185.46776 -185.46776 -2.8158866e-08 2.1115578e-06 -7.9142764e-07 -1.4046067e-06 -185.46776 0 480500 -185.46776 -185.46776 -1.3056343e-08 9.3091771e-09 -2.033785e-08 -2.8140356e-08 -185.46776 0 480576 -185.46776 -185.46776 -4.6540709e-10 -1.005244e-09 6.2636989e-11 -4.5361425e-10 -185.46776 0 Loop time of 16.5489 on 1 procs for 1282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.466403406 -185.467757897 -185.467757897 Force two-norm initial, final = 0.443005 5.15043e-12 Force max component initial, final = 0.404371 4.19167e-12 Final line search alpha, max atom move = 1 4.19167e-12 Iterations, force evaluations = 1282 2563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.543 | 14.543 | 14.543 | 0.0 | 87.88 Neigh | 0.53302 | 0.53302 | 0.53302 | 0.0 | 3.22 Comm | 0.57579 | 0.57579 | 0.57579 | 0.0 | 3.48 Output | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.00 Modify | 0.0026667 | 0.0026667 | 0.0026667 | 0.0 | 0.02 Other | | 0.8943 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 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 : 480576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480576 -185.50551 -185.50551 -12.684886 30.360256 -0.87533535 -67.539578 -185.50551 0 480600 -185.50617 -185.50617 -1.7284774 1.0235719 -2.7291365 -3.4798676 -185.50617 0 480700 -185.50627 -185.50627 1.9363073 -0.23086552 2.3033725 3.736415 -185.50627 0 480800 -185.50629 -185.50629 0.86538668 1.3208578 1.6207915 -0.34548926 -185.50629 0 480900 -185.5063 -185.5063 -0.79219975 -1.3496302 -1.4240815 0.39711243 -185.5063 0 481000 -185.5063 -185.5063 -0.031376712 0.14777837 0.0096467857 -0.25155529 -185.5063 0 481100 -185.5063 -185.5063 -0.025471086 -0.021870224 0.0024394713 -0.056982505 -185.5063 0 481200 -185.5063 -185.5063 0.022087374 0.016708314 0.036069336 0.013484471 -185.5063 0 481299 -185.5063 -185.5063 0.00015129912 8.8351318e-05 0.00010974033 0.00025580571 -185.5063 0 Loop time of 10.3573 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 = -185.505507884 -185.506298181 -185.506298181 Force two-norm initial, final = 0.313531 4.41632e-06 Force max component initial, final = 0.281704 1.06712e-06 Final line search alpha, max atom move = 1 1.06712e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0172 | 8.0172 | 8.0172 | 0.0 | 77.41 Neigh | 1.2159 | 1.2159 | 1.2159 | 0.0 | 11.74 Comm | 0.32584 | 0.32584 | 0.32584 | 0.0 | 3.15 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0014946 | 0.0014946 | 0.0014946 | 0.0 | 0.01 Other | | 0.7965 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 263 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481299 -185.53157 -185.53157 -8.3537574 17.557869 2.8324234 -45.451564 -185.53157 0 481300 -185.5316 -185.5316 5.6297307 8.3386256 3.9314332 4.6191333 -185.5316 0 481400 -185.53193 -185.53193 0.00096483206 0.046247304 -0.18811404 0.14476123 -185.53193 0 481500 -185.53194 -185.53194 0.14035474 0.026658675 -0.52199528 0.91640082 -185.53194 0 481600 -185.53194 -185.53194 -0.00070619405 0.045035155 -0.0079854714 -0.039168266 -185.53194 0 481692 -185.53194 -185.53194 0.0015240346 0.00047488346 0.0022912974 0.0018059229 -185.53194 0 Loop time of 5.35414 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.53157403 -185.531939198 -185.531939198 Force two-norm initial, final = 0.206827 1.74952e-05 Force max component initial, final = 0.189553 9.55514e-06 Final line search alpha, max atom move = 1 9.55514e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4281 | 4.4281 | 4.4281 | 0.0 | 82.70 Neigh | 0.51597 | 0.51597 | 0.51597 | 0.0 | 9.64 Comm | 0.1291 | 0.1291 | 0.1291 | 0.0 | 2.41 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.01 Other | | 0.2801 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 93 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 : 481692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481692 -185.54232 -185.54232 -3.2760868 2.7156687 6.9386325 -19.482562 -185.54232 0 481700 -185.54237 -185.54237 0.02420064 1.3120447 -0.96646122 -0.27298154 -185.54237 0 481800 -185.5424 -185.5424 0.23236308 0.22392134 0.089031947 0.38413594 -185.5424 0 481900 -185.5424 -185.5424 -0.0069097772 -0.07646806 0.015620551 0.040118177 -185.5424 0 482000 -185.5424 -185.5424 0.12452477 0.16200999 0.15737108 0.05419323 -185.5424 0 482100 -185.5424 -185.5424 0.00080644478 -0.0011328185 0.00079546678 0.002756686 -185.5424 0 482129 -185.5424 -185.5424 0.001319374 0.0035980097 -0.0012286781 0.0015887904 -185.5424 0 Loop time of 5.73334 on 1 procs for 437 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.542323005 -185.542397887 -185.542397887 Force two-norm initial, final = 0.088575 1.75177e-05 Force max component initial, final = 0.0812447 1.50034e-05 Final line search alpha, max atom move = 1 1.50034e-05 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9212 | 4.9212 | 4.9212 | 0.0 | 85.83 Neigh | 0.31337 | 0.31337 | 0.31337 | 0.0 | 5.47 Comm | 0.16598 | 0.16598 | 0.16598 | 0.0 | 2.90 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.02 Other | | 0.3317 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 482129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482129 -185.53735 -185.53735 1.8120154 -10.921238 8.757051 7.6002334 -185.53735 0 482200 -185.53737 -185.53737 -0.042129342 -0.029529383 -0.01218955 -0.084669094 -185.53737 0 482300 -185.53737 -185.53737 -0.0039032038 0.035423128 0.031899138 -0.079031878 -185.53737 0 482400 -185.53737 -185.53737 0.1137222 0.15554741 0.14916934 0.036449839 -185.53737 0 482500 -185.53737 -185.53737 0.037807818 0.07264574 0.17637991 -0.1356022 -185.53737 0 482600 -185.53737 -185.53737 0.00038593718 0.0031448871 0.0031727472 -0.0051598228 -185.53737 0 482700 -185.53737 -185.53737 -8.5752013e-06 -0.00061794405 0.00093307519 -0.00034085674 -185.53737 0 482733 -185.53737 -185.53737 9.0746693e-05 0.00036342782 0.00010687531 -0.00019806306 -185.53737 0 Loop time of 7.64421 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.537350213 -185.537373878 -185.537373878 Force two-norm initial, final = 0.0670266 2.49829e-06 Force max component initial, final = 0.0455415 1.51563e-06 Final line search alpha, max atom move = 1 1.51563e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7568 | 6.7568 | 6.7568 | 0.0 | 88.39 Neigh | 0.031049 | 0.031049 | 0.031049 | 0.0 | 0.41 Comm | 0.26539 | 0.26539 | 0.26539 | 0.0 | 3.47 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.28 Other | | 0.5691 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482733 -185.51792 -185.51792 4.4469652 -28.968363 9.6360074 32.673251 -185.51792 0 482800 -185.51813 -185.51813 -1.2382414 -0.96026195 -1.040518 -1.7139442 -185.51813 0 482900 -185.51814 -185.51814 -0.10037165 -0.30526704 -0.10709098 0.11124307 -185.51814 0 483000 -185.51814 -185.51814 0.00092885582 0.010827064 -0.0047504485 -0.0032900483 -185.51814 0 483100 -185.51814 -185.51814 -6.4387739e-06 0.00020161848 0.0024946808 -0.0027156156 -185.51814 0 483157 -185.51814 -185.51814 0.00041684371 0.0070920689 -0.0048029398 -0.0010385979 -185.51814 0 Loop time of 5.70908 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.517917642 -185.518142073 -185.518142073 Force two-norm initial, final = 0.188477 3.609e-05 Force max component initial, final = 0.13625 2.95819e-05 Final line search alpha, max atom move = 1 2.95819e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7026 | 4.7026 | 4.7026 | 0.0 | 82.37 Neigh | 0.3215 | 0.3215 | 0.3215 | 0.0 | 5.63 Comm | 0.30936 | 0.30936 | 0.30936 | 0.0 | 5.42 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.01 Other | | 0.3746 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 483157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483157 -185.4866 -185.4866 4.337841 -46.703798 9.3397944 50.377527 -185.4866 0 483200 -185.48706 -185.48706 0.45070994 0.072587969 1.5503932 -0.2708513 -185.48706 0 483300 -185.4871 -185.4871 1.4809577 0.87478008 0.75771214 2.8103808 -185.4871 0 483400 -185.4871 -185.4871 -0.046931158 -0.0865557 0.16933218 -0.22356996 -185.4871 0 483500 -185.4871 -185.4871 -0.028680571 -0.084560251 0.0090070997 -0.010488561 -185.4871 0 483600 -185.4871 -185.4871 0.003116093 -0.033770534 0.039407935 0.0037108776 -185.4871 0 483700 -185.4871 -185.4871 -0.0073814314 0.0023681905 -0.027926443 0.0034139582 -185.4871 0 483800 -185.4871 -185.4871 0.0095366392 0.012829494 0.024621339 -0.0088409149 -185.4871 0 483827 -185.4871 -185.4871 0.0039461172 0.0079462491 0.0013226091 0.0025694933 -185.4871 0 Loop time of 8.91534 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 = -185.486595777 -185.487100465 -185.487100465 Force two-norm initial, final = 0.29246 4.4317e-05 Force max component initial, final = 0.210093 3.31495e-05 Final line search alpha, max atom move = 1 3.31495e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5002 | 7.5002 | 7.5002 | 0.0 | 84.13 Neigh | 0.46088 | 0.46088 | 0.46088 | 0.0 | 5.17 Comm | 0.30844 | 0.30844 | 0.30844 | 0.0 | 3.46 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.02 Other | | 0.6442 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483827 -185.44635 -185.44635 11.594181 -54.916556 21.835259 67.863841 -185.44635 0 483900 -185.44716 -185.44716 0.38532239 -0.60897415 -4.4181642 6.1831055 -185.44716 0 484000 -185.44719 -185.44719 1.3594261 2.2484898 2.4982295 -0.66844096 -185.44719 0 484100 -185.4472 -185.4472 0.2485853 0.030009223 0.052340487 0.66340619 -185.4472 0 484200 -185.4472 -185.4472 -0.13133634 -0.067792583 -0.25245438 -0.07376205 -185.4472 0 484300 -185.4472 -185.4472 0.074790307 0.10215134 0.050363933 0.071855652 -185.4472 0 484400 -185.4472 -185.4472 -0.019915861 -0.09220993 -0.013934685 0.046397031 -185.4472 0 484500 -185.4472 -185.4472 -0.013563182 0.057657159 -0.13616121 0.037814508 -185.4472 0 484600 -185.4472 -185.4472 0.0026404543 0.0046605983 0.00035642462 0.0029043401 -185.4472 0 484700 -185.4472 -185.4472 0.0010412425 0.0020210795 -0.00060619269 0.0017088407 -185.4472 0 484800 -185.4472 -185.4472 0.0010000626 0.00043785745 0.0010329383 0.0015293921 -185.4472 0 484823 -185.4472 -185.4472 -0.00080771924 -0.00072727804 -0.00084595743 -0.00084992224 -185.4472 0 Loop time of 13.2149 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.446347672 -185.447196978 -185.447196978 Force two-norm initial, final = 0.379677 1.05255e-05 Force max component initial, final = 0.28303 3.54417e-06 Final line search alpha, max atom move = 1 3.54417e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.453 | 11.453 | 11.453 | 0.0 | 86.67 Neigh | 0.4565 | 0.4565 | 0.4565 | 0.0 | 3.45 Comm | 0.44983 | 0.44983 | 0.44983 | 0.0 | 3.40 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.00208 | 0.00208 | 0.00208 | 0.0 | 0.02 Other | | 0.853 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 484823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484823 -185.41824 -185.41824 3.64256 -2.4451386 -33.86355 47.236368 -185.41824 0 484900 -185.41866 -185.41866 4.9418787 5.8605879 5.8992865 3.0657616 -185.41866 0 485000 -185.41868 -185.41868 -0.035075627 0.070920767 -0.075653275 -0.10049437 -185.41868 0 485100 -185.41868 -185.41868 0.11399725 -0.11921191 0.05461565 0.406588 -185.41868 0 485200 -185.41868 -185.41868 -0.00070997287 0.0023996122 -0.0010624585 -0.0034670723 -185.41868 0 485300 -185.41868 -185.41868 -0.00043679527 0.0032501377 -0.002628393 -0.0019321305 -185.41868 0 485400 -185.41868 -185.41868 -3.5743244e-06 -8.2416269e-07 -3.7721075e-06 -6.1267029e-06 -185.41868 0 485500 -185.41868 -185.41868 -2.0749982e-06 -7.4610722e-06 -3.5830804e-06 4.8191579e-06 -185.41868 0 485600 -185.41868 -185.41868 1.888831e-09 -2.6329213e-08 -7.0455088e-10 3.2700257e-08 -185.41868 0 485700 -185.41868 -185.41868 -1.1664903e-09 -1.1806514e-09 -1.5775945e-09 -7.4122512e-10 -185.41868 0 485800 -185.41868 -185.41868 -1.4811802e-09 -1.9279872e-09 -1.6574383e-09 -8.5811514e-10 -185.41868 0 485900 -185.41868 -185.41868 2.3741149e-09 1.5860191e-10 1.8769383e-09 5.0868044e-09 -185.41868 0 485935 -185.41868 -185.41868 -7.7605366e-10 -7.3840663e-10 -1.4578465e-09 -1.3190781e-10 -185.41868 0 Loop time of 14.5425 on 1 procs for 1112 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.418242179 -185.418678352 -185.418678352 Force two-norm initial, final = 0.245941 8.6714e-12 Force max component initial, final = 0.19703 6.08246e-12 Final line search alpha, max atom move = 1 6.08246e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.602 | 12.602 | 12.602 | 0.0 | 86.66 Neigh | 0.4829 | 0.4829 | 0.4829 | 0.0 | 3.32 Comm | 0.32868 | 0.32868 | 0.32868 | 0.0 | 2.26 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.022704 | 0.022704 | 0.022704 | 0.0 | 0.16 Other | | 1.106 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 136 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 : 485935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485935 -185.36846 -185.36846 14.94685 -58.292232 17.462935 85.669846 -185.36846 0 486000 -185.36967 -185.36967 -1.8548311 -2.9975863 4.1249305 -6.6918374 -185.36967 0 486100 -185.36972 -185.36972 -0.1246155 -0.18274213 0.12761933 -0.3187237 -185.36972 0 486200 -185.36972 -185.36972 0.033815882 0.064535906 -0.073396576 0.11030831 -185.36972 0 486300 -185.36972 -185.36972 -0.028797973 -0.23995268 0.31704899 -0.16349023 -185.36972 0 486400 -185.36972 -185.36972 0.056334447 0.032753938 0.094432106 0.041817298 -185.36972 0 486500 -185.36972 -185.36972 -0.00898538 -0.0079317851 -0.018685725 -0.00033862973 -185.36972 0 486600 -185.36972 -185.36972 -0.015752023 -0.013380958 -0.023326796 -0.010548314 -185.36972 0 486700 -185.36972 -185.36972 0.0022447109 0.0073399298 0.0024914176 -0.0030972148 -185.36972 0 486728 -185.36972 -185.36972 -0.0018207343 -0.0013879584 -0.0008978593 -0.0031763851 -185.36972 0 Loop time of 10.3911 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 = -185.368461568 -185.369717837 -185.369717837 Force two-norm initial, final = 0.444056 2.0346e-05 Force max component initial, final = 0.357369 1.32481e-05 Final line search alpha, max atom move = 1 1.32481e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1539 | 9.1539 | 9.1539 | 0.0 | 88.09 Neigh | 0.26734 | 0.26734 | 0.26734 | 0.0 | 2.57 Comm | 0.24442 | 0.24442 | 0.24442 | 0.0 | 2.35 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.04254 | 0.04254 | 0.04254 | 0.0 | 0.41 Other | | 0.6827 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486728 -185.31958 -185.31958 17.013555 -54.423469 18.15974 87.304394 -185.31958 0 486800 -185.32078 -185.32078 -1.2660462 -0.97224641 0.78049672 -3.6063888 -185.32078 0 486900 -185.32084 -185.32084 1.2701983 2.9927726 2.1840166 -1.3661941 -185.32084 0 487000 -185.32086 -185.32086 0.82499939 1.4999344 1.8402474 -0.86518365 -185.32086 0 487100 -185.32087 -185.32087 0.03508488 0.036929343 -0.010871911 0.079197208 -185.32087 0 487200 -185.32087 -185.32087 -0.033551441 0.087176967 -0.0078047351 -0.18002655 -185.32087 0 487300 -185.32087 -185.32087 0.00085880235 -0.002985283 -0.00025091516 0.0058126052 -185.32087 0 487400 -185.32087 -185.32087 -0.00058486187 0.00084941854 -0.00071338182 -0.0018906223 -185.32087 0 487426 -185.32087 -185.32087 -0.00063629177 -0.00057910565 -0.0033890778 0.0020593082 -185.32087 0 Loop time of 10.8372 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 = -185.319582048 -185.320866632 -185.320866632 Force two-norm initial, final = 0.441727 1.69347e-05 Force max component initial, final = 0.364253 1.41401e-05 Final line search alpha, max atom move = 1 1.41401e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7942 | 7.7942 | 7.7942 | 0.0 | 71.92 Neigh | 1.895 | 1.895 | 1.895 | 0.0 | 17.49 Comm | 0.43725 | 0.43725 | 0.43725 | 0.0 | 4.03 Output | 0.041187 | 0.041187 | 0.041187 | 0.0 | 0.38 Modify | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 0.01 Other | | 0.6681 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 410 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487426 -185.27394 -185.27394 22.129825 -38.294659 14.107522 90.576612 -185.27394 0 487500 -185.27508 -185.27508 0.94211804 0.38634578 -0.14003148 2.5800398 -185.27508 0 487600 -185.27511 -185.27511 2.9200628 1.695996 2.1072009 4.9569915 -185.27511 0 487700 -185.27513 -185.27513 1.3432934 0.92892689 0.84241415 2.258539 -185.27513 0 487800 -185.27513 -185.27513 -0.080010619 -0.01565651 -0.05694289 -0.16743246 -185.27513 0 487900 -185.27513 -185.27513 -0.015525191 -0.02613225 -0.011846966 -0.0085963574 -185.27513 0 488000 -185.27513 -185.27513 -0.028153219 -0.016548046 -0.0094016436 -0.058509968 -185.27513 0 488100 -185.27513 -185.27513 -0.0066190255 0.0045067024 -0.018485978 -0.0058778013 -185.27513 0 488200 -185.27513 -185.27513 0.0011641117 -0.0013397218 -0.0014257246 0.0062577816 -185.27513 0 488300 -185.27513 -185.27513 -0.00028538394 0.0022767215 0.0015194072 -0.0046522805 -185.27513 0 488400 -185.27513 -185.27513 -0.00026300357 -0.0015132658 -0.0019849817 0.0027092367 -185.27513 0 488500 -185.27513 -185.27513 -0.0001271428 -0.0039195103 -0.00080936839 0.0043474503 -185.27513 0 488592 -185.27513 -185.27513 -7.7723953e-10 1.3776518e-08 -6.0334551e-09 -1.0074781e-08 -185.27513 0 Loop time of 16.6066 on 1 procs for 1166 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.273936717 -185.275133933 -185.275133933 Force two-norm initial, final = 0.420214 1.05384e-09 Force max component initial, final = 0.377981 2.57994e-10 Final line search alpha, max atom move = 0.5 1.28997e-10 Iterations, force evaluations = 1166 2331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.294 | 13.294 | 13.294 | 0.0 | 80.06 Neigh | 1.7647 | 1.7647 | 1.7647 | 0.0 | 10.63 Comm | 0.56278 | 0.56278 | 0.56278 | 0.0 | 3.39 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 0.01 Other | | 0.9818 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 407 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488592 -185.23399 -185.23399 14.188268 -43.76076 10.511869 75.813694 -185.23399 0 488600 -185.23457 -185.23457 -4.0575119 9.3537253 -7.2768635 -14.249398 -185.23457 0 488700 -185.23485 -185.23485 1.3229676 2.0671895 2.4452918 -0.54357843 -185.23485 0 488800 -185.23486 -185.23486 0.78122787 1.7523217 1.3393678 -0.74800588 -185.23486 0 488900 -185.23486 -185.23486 0.60962541 0.68772564 0.77124047 0.36991013 -185.23486 0 489000 -185.23487 -185.23487 0.37302135 0.080934632 0.11385021 0.92427922 -185.23487 0 489100 -185.23487 -185.23487 -0.10917133 0.0041591146 -0.023337794 -0.30833532 -185.23487 0 489200 -185.23487 -185.23487 -0.013195993 -0.014972664 -0.013876357 -0.010738958 -185.23487 0 489300 -185.23487 -185.23487 0.00012848788 -0.0025215459 -0.0028908131 0.0057978226 -185.23487 0 489400 -185.23487 -185.23487 5.5611601e-06 3.6460282e-05 -3.1506374e-05 1.1729573e-05 -185.23487 0 489500 -185.23487 -185.23487 1.0273523e-08 -8.4994725e-08 1.9663522e-07 -8.0819926e-08 -185.23487 0 489515 -185.23487 -185.23487 -3.2768799e-07 -7.5788758e-07 -1.1879975e-07 -1.0637663e-07 -185.23487 0 Loop time of 12.7167 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 = -185.233988512 -185.234866706 -185.234866706 Force two-norm initial, final = 0.37273 3.33026e-09 Force max component initial, final = 0.316442 3.16452e-09 Final line search alpha, max atom move = 1 3.16452e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 83.50 Neigh | 0.92408 | 0.92408 | 0.92408 | 0.0 | 7.27 Comm | 0.2724 | 0.2724 | 0.2724 | 0.0 | 2.14 Output | 0.041192 | 0.041192 | 0.041192 | 0.0 | 0.32 Modify | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.01 Other | | 0.8582 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 232 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 : 489515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489515 -185.20165 -185.20165 13.51658 -40.148686 8.9041902 71.794235 -185.20165 0 489600 -185.20227 -185.20227 0.18482638 1.8983502 1.347298 -2.6911691 -185.20227 0 489700 -185.20228 -185.20228 -0.82725801 -0.048796871 -0.14327481 -2.2897024 -185.20228 0 489800 -185.20229 -185.20229 -0.46294354 -0.1146707 -0.14551271 -1.1286472 -185.20229 0 489900 -185.20229 -185.20229 -0.050684454 -0.18279665 0.50365956 -0.47291627 -185.20229 0 490000 -185.20229 -185.20229 0.13377788 0.19265302 0.12781416 0.080866463 -185.20229 0 490100 -185.20229 -185.20229 0.061002467 0.032747815 0.065987479 0.084272106 -185.20229 0 490200 -185.20229 -185.20229 0.021062696 -0.012751852 0.015142915 0.060797024 -185.20229 0 490300 -185.20229 -185.20229 0.00057150835 -0.00087407928 -0.00015457367 0.002743178 -185.20229 0 490400 -185.20229 -185.20229 0.0019572114 0.002411221 0.0019701165 0.0014902968 -185.20229 0 490500 -185.20229 -185.20229 1.8911912e-05 4.1086195e-05 3.2701012e-05 -1.705147e-05 -185.20229 0 490600 -185.20229 -185.20229 2.3896502e-06 3.2936226e-06 5.3594149e-06 -1.484087e-06 -185.20229 0 490665 -185.20229 -185.20229 -8.0336637e-06 -3.7764419e-06 -1.5181827e-05 -5.1427222e-06 -185.20229 0 Loop time of 15.8771 on 1 procs for 1150 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.201647616 -185.202291641 -185.202291641 Force two-norm initial, final = 0.348769 7.49567e-08 Force max component initial, final = 0.299708 6.33809e-08 Final line search alpha, max atom move = 1 6.33809e-08 Iterations, force evaluations = 1150 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.904 | 12.904 | 12.904 | 0.0 | 81.27 Neigh | 1.5489 | 1.5489 | 1.5489 | 0.0 | 9.76 Comm | 0.39864 | 0.39864 | 0.39864 | 0.0 | 2.51 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.022764 | 0.022764 | 0.022764 | 0.0 | 0.14 Other | | 1.003 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 294 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490665 -185.1786 -185.1786 8.1368104 -29.739524 6.1876836 47.962272 -185.1786 0 490700 -185.1789 -185.1789 -6.9329223 -5.8223813 -5.0707938 -9.9055918 -185.1789 0 490800 -185.17894 -185.17894 0.15526637 0.33928973 0.09259812 0.033911255 -185.17894 0 490900 -185.17894 -185.17894 0.14904522 0.27612969 0.18565492 -0.014648939 -185.17894 0 491000 -185.17894 -185.17894 0.031384842 0.02492784 0.013844912 0.055381775 -185.17894 0 491100 -185.17894 -185.17894 -0.0076674891 -0.0099130999 -0.013185995 9.6627837e-05 -185.17894 0 491200 -185.17894 -185.17894 -0.00056960986 -0.00093213252 -0.001208722 0.00043202498 -185.17894 0 491300 -185.17894 -185.17894 -6.0868557e-05 -8.8148567e-05 -0.00011166071 1.7203603e-05 -185.17894 0 491400 -185.17894 -185.17894 5.2132603e-09 -1.1585228e-06 -7.0459581e-07 1.8787584e-06 -185.17894 0 491462 -185.17894 -185.17894 -2.1999646e-08 4.6427585e-09 4.4566596e-07 -5.1630765e-07 -185.17894 0 Loop time of 10.4027 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.178600918 -185.178936969 -185.178936969 Force two-norm initial, final = 0.239569 2.8911e-09 Force max component initial, final = 0.200248 2.15547e-09 Final line search alpha, max atom move = 1 2.15547e-09 Iterations, force evaluations = 797 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3208 | 9.3208 | 9.3208 | 0.0 | 89.60 Neigh | 0.18899 | 0.18899 | 0.18899 | 0.0 | 1.82 Comm | 0.19066 | 0.19066 | 0.19066 | 0.0 | 1.83 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0016413 | 0.0016413 | 0.0016413 | 0.0 | 0.02 Other | | 0.7002 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 86 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 : 491462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491462 -185.16541 -185.16541 16.754566 -3.358782 9.3111108 44.311368 -185.16541 0 491500 -185.16558 -185.16558 -4.4931402 -3.1954161 -3.9556221 -6.3283824 -185.16558 0 491600 -185.1656 -185.1656 0.56436729 0.85990044 0.61990353 0.21329789 -185.1656 0 491700 -185.16561 -185.16561 0.10732808 0.17312318 -0.09086193 0.23972298 -185.16561 0 491800 -185.16561 -185.16561 0.0057858453 0.062324865 -0.057915945 0.012948616 -185.16561 0 491900 -185.16561 -185.16561 0.0086575002 0.017546246 -0.019684282 0.028110536 -185.16561 0 492000 -185.16561 -185.16561 0.0017302112 0.0037156454 0.00064800651 0.00082698172 -185.16561 0 492100 -185.16561 -185.16561 6.0339956e-05 0.00048995013 -0.00016437289 -0.00014455737 -185.16561 0 492168 -185.16561 -185.16561 1.1008824e-07 1.8039554e-07 -6.6213565e-08 2.1608275e-07 -185.16561 0 Loop time of 9.60414 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.165409466 -185.165609147 -185.165609147 Force two-norm initial, final = 0.191101 2.49875e-08 Force max component initial, final = 0.185024 5.70896e-09 Final line search alpha, max atom move = 0.5 2.85448e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9573 | 7.9573 | 7.9573 | 0.0 | 82.85 Neigh | 0.49009 | 0.49009 | 0.49009 | 0.0 | 5.10 Comm | 0.26414 | 0.26414 | 0.26414 | 0.0 | 2.75 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.017786 | 0.017786 | 0.017786 | 0.0 | 0.19 Other | | 0.8746 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 158 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 : 492168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492168 -185.16269 -185.16269 -1.192587 0.10530816 -6.3900256 2.7069565 -185.16269 0 492200 -185.1627 -185.1627 0.21374759 0.3983206 0.14295258 0.0999696 -185.1627 0 492300 -185.16271 -185.16271 0.10696319 0.49236204 -0.21628623 0.044813765 -185.16271 0 492400 -185.16271 -185.16271 0.087524268 -0.38155265 0.060372055 0.5837534 -185.16271 0 492500 -185.16271 -185.16271 -0.056969566 -0.0092911369 0.026884104 -0.18850166 -185.16271 0 492600 -185.16271 -185.16271 -0.37989115 -0.33041972 -0.38770916 -0.42154456 -185.16271 0 492700 -185.16271 -185.16271 -0.02431899 0.038989106 0.042325918 -0.15427199 -185.16271 0 492800 -185.16271 -185.16271 -0.0083999361 -0.026712118 0.006883775 -0.0053714657 -185.16271 0 492900 -185.16271 -185.16271 -0.00012140297 -0.00037570423 -8.6025151e-05 9.7520461e-05 -185.16271 0 493000 -185.16271 -185.16271 1.7588567e-05 7.4562759e-05 -4.3867266e-05 2.2070207e-05 -185.16271 0 493100 -185.16271 -185.16271 -7.2050494e-07 -7.2003902e-07 -6.4710954e-07 -7.9436626e-07 -185.16271 0 493200 -185.16271 -185.16271 -4.4883028e-08 -2.8852891e-08 -9.8628254e-08 -7.1679391e-09 -185.16271 0 493268 -185.16271 -185.16271 9.3134549e-10 5.3990252e-09 -1.6595168e-09 -9.4547199e-10 -185.16271 0 Loop time of 13.9796 on 1 procs for 1100 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.162689359 -185.162708795 -185.162708795 Force two-norm initial, final = 0.0299278 2.42745e-11 Force max component initial, final = 0.0266865 2.25479e-11 Final line search alpha, max atom move = 1 2.25479e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.543 | 12.543 | 12.543 | 0.0 | 89.73 Neigh | 0.13012 | 0.13012 | 0.13012 | 0.0 | 0.93 Comm | 0.30114 | 0.30114 | 0.30114 | 0.0 | 2.15 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.018615 | 0.018615 | 0.018615 | 0.0 | 0.13 Other | | 0.986 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 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 : 493268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493268 -185.17038 -185.17038 -2.9411776 1.0290725 -6.705309 -3.1472963 -185.17038 0 493300 -185.1704 -185.1704 -0.12630358 -0.1190622 -0.12641413 -0.13343442 -185.1704 0 493400 -185.1704 -185.1704 -0.12633438 -0.15541919 -0.26290931 0.039325366 -185.1704 0 493500 -185.1704 -185.1704 0.089554878 0.087390022 0.058806448 0.12246816 -185.1704 0 493593 -185.1704 -185.1704 -0.00089516449 0.0038591325 0.0027668187 -0.0093114446 -185.1704 0 Loop time of 4.12463 on 1 procs for 325 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.17037988 -185.170399993 -185.170399993 Force two-norm initial, final = 0.0328554 5.54249e-05 Force max component initial, final = 0.0280039 3.8887e-05 Final line search alpha, max atom move = 1 3.8887e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7228 | 3.7228 | 3.7228 | 0.0 | 90.26 Neigh | 0.064805 | 0.064805 | 0.064805 | 0.0 | 1.57 Comm | 0.095292 | 0.095292 | 0.095292 | 0.0 | 2.31 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.02 Other | | 0.241 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493593 -185.18737 -185.18737 -3.9734128 18.46446 -4.5456145 -25.839084 -185.18737 0 493600 -185.18746 -185.18746 0.73440382 1.4984494 1.3316924 -0.62693032 -185.18746 0 493700 -185.1875 -185.1875 0.61784725 1.8896995 1.8727761 -1.9089338 -185.1875 0 493800 -185.1875 -185.1875 0.061372978 0.029773422 0.064292009 0.090053504 -185.1875 0 493900 -185.1875 -185.1875 -0.0069695665 0.011831453 -0.014949045 -0.017791108 -185.1875 0 494000 -185.1875 -185.1875 -0.0068359338 -0.050593997 0.0034201477 0.026666048 -185.1875 0 494100 -185.1875 -185.1875 0.017323948 0.023557231 -0.0012096906 0.029624303 -185.1875 0 494200 -185.1875 -185.1875 -0.020427035 0.004393456 -0.040594967 -0.025079595 -185.1875 0 494300 -185.1875 -185.1875 -0.00059121216 -0.0043571642 -0.00087836912 0.0034618968 -185.1875 0 494400 -185.1875 -185.1875 5.9219336e-05 9.2510257e-05 -5.6105731e-05 0.00014125348 -185.1875 0 494500 -185.1875 -185.1875 4.4635954e-07 7.7513579e-07 1.1055938e-07 4.5338345e-07 -185.1875 0 494568 -185.1875 -185.1875 -7.3931968e-07 9.5986936e-08 -1.6302508e-06 -6.8369516e-07 -185.1875 0 Loop time of 12.8224 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 = -185.187367331 -185.187500144 -185.187500144 Force two-norm initial, final = 0.136201 7.57546e-09 Force max component initial, final = 0.107911 6.80833e-09 Final line search alpha, max atom move = 1 6.80833e-09 Iterations, force evaluations = 975 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 87.33 Neigh | 0.50153 | 0.50153 | 0.50153 | 0.0 | 3.91 Comm | 0.21405 | 0.21405 | 0.21405 | 0.0 | 1.67 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.022387 | 0.022387 | 0.022387 | 0.0 | 0.17 Other | | 0.8868 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 114 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 : 494568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494568 -185.21365 -185.21365 -1.0744408 35.241906 -6.628267 -31.836962 -185.21365 0 494600 -185.21393 -185.21393 0.24703715 0.60807156 0.20660875 -0.073568875 -185.21393 0 494700 -185.21394 -185.21394 -0.02028782 -0.12017718 0.027856254 0.031457467 -185.21394 0 494800 -185.21394 -185.21394 -0.13364784 -0.29882237 -0.27165224 0.16953109 -185.21394 0 494900 -185.21394 -185.21394 -0.04733058 -0.081159049 0.016748991 -0.077581682 -185.21394 0 495000 -185.21394 -185.21394 -0.03827029 -0.025457841 -0.027463986 -0.061889042 -185.21394 0 495100 -185.21394 -185.21394 0.00029954133 -0.0341341 -0.006046053 0.041078777 -185.21394 0 495200 -185.21394 -185.21394 -0.0048934228 -0.0014966005 0.0074650456 -0.020648713 -185.21394 0 495300 -185.21394 -185.21394 0.00026527192 0.0019735555 0.001268596 -0.0024463358 -185.21394 0 495400 -185.21394 -185.21394 0.00057975884 -0.00012110374 0.0012372016 0.00062317868 -185.21394 0 495464 -185.21394 -185.21394 -5.1612105e-06 0.00050878927 8.7259078e-05 -0.00061153198 -185.21394 0 Loop time of 11.4113 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 = -185.213651439 -185.213944843 -185.213944843 Force two-norm initial, final = 0.203319 3.64152e-06 Force max component initial, final = 0.147173 2.55402e-06 Final line search alpha, max atom move = 1 2.55402e-06 Iterations, force evaluations = 896 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9449 | 9.9449 | 9.9449 | 0.0 | 87.15 Neigh | 0.20184 | 0.20184 | 0.20184 | 0.0 | 1.77 Comm | 0.38414 | 0.38414 | 0.38414 | 0.0 | 3.37 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0018103 | 0.0018103 | 0.0018103 | 0.0 | 0.02 Other | | 0.8783 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495464 -185.24807 -185.24807 -20.034534 27.867466 -11.338565 -76.632503 -185.24807 0 495500 -185.24874 -185.24874 -1.1938816 -0.1082725 -0.0097161676 -3.4636563 -185.24874 0 495600 -185.24882 -185.24882 -0.14109197 -0.29319428 -0.28131745 0.15123582 -185.24882 0 495700 -185.24883 -185.24883 0.64468958 0.72876825 0.72501445 0.48028604 -185.24883 0 495800 -185.24883 -185.24883 0.040245442 -0.017489439 0.21467777 -0.076452008 -185.24883 0 495900 -185.24883 -185.24883 0.016649273 -0.034754019 0.073673481 0.011028356 -185.24883 0 496000 -185.24883 -185.24883 -0.006582755 -0.013977109 0.027644401 -0.033415557 -185.24883 0 496100 -185.24883 -185.24883 0.0061651274 0.0040663672 0.0056413962 0.0087876189 -185.24883 0 496170 -185.24883 -185.24883 -2.7138545e-06 8.5464711e-05 1.7060208e-05 -0.00011066648 -185.24883 0 Loop time of 9.95628 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.248066056 -185.248833148 -185.248833148 Force two-norm initial, final = 0.347595 3.06039e-06 Force max component initial, final = 0.320014 5.88776e-07 Final line search alpha, max atom move = 0.5 2.94388e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9354 | 7.9354 | 7.9354 | 0.0 | 79.70 Neigh | 1.0343 | 1.0343 | 1.0343 | 0.0 | 10.39 Comm | 0.36256 | 0.36256 | 0.36256 | 0.0 | 3.64 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021901 | 0.021901 | 0.021901 | 0.0 | 0.22 Other | | 0.6018 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 218 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496170 -185.2899 -185.2899 -14.344861 45.438787 -12.980237 -75.493133 -185.2899 0 496200 -185.29068 -185.29068 2.8271196 17.853036 10.910953 -20.28263 -185.29068 0 496300 -185.29083 -185.29083 2.8405593 0.92778664 0.45718372 7.1367076 -185.29083 0 496400 -185.29089 -185.29089 1.7700479 0.99259306 1.2036161 3.1139344 -185.29089 0 496500 -185.29091 -185.29091 1.3847683 0.95279295 0.78142564 2.4200864 -185.29091 0 496600 -185.29091 -185.29091 0.14057191 -0.28216306 0.22674408 0.4771347 -185.29091 0 496700 -185.29091 -185.29091 0.00082697696 0.002410888 0.00051784262 -0.00044779977 -185.29091 0 496800 -185.29091 -185.29091 -0.000615432 0.00038204686 0.00011756935 -0.0023459122 -185.29091 0 496855 -185.29091 -185.29091 -0.0014569446 -0.0085587099 0.003493051 0.00069482503 -185.29091 0 Loop time of 11.131 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.289900202 -185.290914508 -185.290914508 Force two-norm initial, final = 0.376467 4.04459e-05 Force max component initial, final = 0.315194 3.5718e-05 Final line search alpha, max atom move = 1 3.5718e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0497 | 8.0497 | 8.0497 | 0.0 | 72.32 Neigh | 2.0735 | 2.0735 | 2.0735 | 0.0 | 18.63 Comm | 0.38513 | 0.38513 | 0.38513 | 0.0 | 3.46 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.01 Other | | 0.621 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 502 Dangerous builds = 389 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496855 -185.33674 -185.33674 -26.064015 38.049849 -16.72547 -99.516423 -185.33674 0 496900 -185.33799 -185.33799 -0.18302527 -1.2872211 -0.76333277 1.501478 -185.33799 0 497000 -185.33808 -185.33808 0.69877468 0.58999827 0.55620646 0.9501193 -185.33808 0 497100 -185.33811 -185.33811 0.35386635 0.30227092 0.33030602 0.42902209 -185.33811 0 497200 -185.33811 -185.33811 0.26663012 0.20496408 0.0065346635 0.58839162 -185.33811 0 497300 -185.33811 -185.33811 0.10543944 0.16626206 -0.10922721 0.25928346 -185.33811 0 497400 -185.33811 -185.33811 -0.0017926401 0.037992486 -0.018689186 -0.02468122 -185.33811 0 497500 -185.33811 -185.33811 -0.0022001658 0.0076817753 -0.019234332 0.0049520588 -185.33811 0 497600 -185.33811 -185.33811 0.00056894818 -0.00045725432 0.0016274268 0.00053667207 -185.33811 0 497622 -185.33811 -185.33811 0.0017825757 0.0019777945 0.0018601028 0.0015098296 -185.33811 0 Loop time of 11.0545 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.33673776 -185.338110874 -185.338110874 Force two-norm initial, final = 0.455197 1.29782e-05 Force max component initial, final = 0.41541 8.2517e-06 Final line search alpha, max atom move = 1 8.2517e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0374 | 9.0374 | 9.0374 | 0.0 | 81.75 Neigh | 1.0696 | 1.0696 | 1.0696 | 0.0 | 9.68 Comm | 0.37047 | 0.37047 | 0.37047 | 0.0 | 3.35 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.01 Other | | 0.5751 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 278 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497622 -185.38602 -185.38602 -18.517546 48.706895 -16.611272 -87.64826 -185.38602 0 497700 -185.38723 -185.38723 1.2466483 -0.71094889 2.7573816 1.6935123 -185.38723 0 497800 -185.38729 -185.38729 0.4744688 -0.24167964 -0.39222378 2.0573098 -185.38729 0 497900 -185.38729 -185.38729 0.54881714 0.68530202 0.35116398 0.60998542 -185.38729 0 498000 -185.38729 -185.38729 -0.071284244 -0.064965992 0.14467052 -0.29355726 -185.38729 0 498100 -185.38729 -185.38729 -0.051544202 -0.020804144 -0.045601553 -0.088226908 -185.38729 0 498200 -185.38729 -185.38729 0.0048168584 0.03143233 0.0094274606 -0.026409215 -185.38729 0 498274 -185.38729 -185.38729 -0.00014700065 -6.5380617e-05 2.1931321e-05 -0.00039755266 -185.38729 0 Loop time of 9.1994 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.386022815 -185.387292305 -185.387292305 Force two-norm initial, final = 0.429658 2.51494e-06 Force max component initial, final = 0.36577 1.6593e-06 Final line search alpha, max atom move = 1 1.6593e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.109 | 7.109 | 7.109 | 0.0 | 77.28 Neigh | 1.1042 | 1.1042 | 1.1042 | 0.0 | 12.00 Comm | 0.33776 | 0.33776 | 0.33776 | 0.0 | 3.67 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.02 Other | | 0.6468 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 197 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 : 498274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498274 -185.43377 -185.43377 -17.828803 47.614533 -16.684393 -84.416548 -185.43377 0 498300 -185.43487 -185.43487 6.2475184 15.405603 16.536341 -13.199389 -185.43487 0 498400 -185.43501 -185.43501 2.2414673 4.5436875 4.5378773 -2.3571628 -185.43501 0 498500 -185.43507 -185.43507 1.1520123 2.4657446 2.4964564 -1.5061642 -185.43507 0 498600 -185.43508 -185.43508 0.30115422 0.6465929 0.64843423 -0.39156447 -185.43508 0 498700 -185.43508 -185.43508 -0.086085901 -0.017586516 -0.019261894 -0.22140929 -185.43508 0 498800 -185.43508 -185.43508 0.33793496 0.40170671 0.38966726 0.22243093 -185.43508 0 498900 -185.43508 -185.43508 -0.080664034 -0.16579742 -0.16783168 0.091637001 -185.43508 0 499000 -185.43509 -185.43509 0.2632087 0.35457311 0.44722601 -0.012173023 -185.43509 0 499100 -185.43509 -185.43509 -0.016975434 -0.0061508608 -0.027734057 -0.017041383 -185.43509 0 499200 -185.43509 -185.43509 4.6953004e-05 9.3697836e-05 5.9629224e-05 -1.2468047e-05 -185.43509 0 499204 -185.43509 -185.43509 7.2106538e-06 -1.3910282e-05 -1.4527164e-05 5.0069407e-05 -185.43509 0 Loop time of 13.8209 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.433765728 -185.435085354 -185.435085354 Force two-norm initial, final = 0.415725 5.34745e-07 Force max component initial, final = 0.352219 2.08942e-07 Final line search alpha, max atom move = 1 2.08942e-07 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 76.74 Neigh | 2.0206 | 2.0206 | 2.0206 | 0.0 | 14.62 Comm | 0.3478 | 0.3478 | 0.3478 | 0.0 | 2.52 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 0.01 Other | | 0.8447 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22469 ave 22469 max 22469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22469 Ave neighs/atom = 193.698 Neighbor list builds = 427 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499204 -185.47695 -185.47695 -12.081614 47.981662 -9.4763801 -74.750124 -185.47695 0 499300 -185.47789 -185.47789 0.73373194 -0.23869118 -0.025653038 2.46554 -185.47789 0 499400 -185.47791 -185.47791 1.2553067 0.94550491 1.1242164 1.6961987 -185.47791 0 499500 -185.47792 -185.47792 0.0041066073 0.064249526 0.0056704076 -0.057600111 -185.47792 0 499600 -185.47792 -185.47792 -0.11591926 -0.19753022 -0.26663362 0.11640607 -185.47792 0 499700 -185.47792 -185.47792 -0.00076625278 -0.016119437 -0.0096072952 0.023427974 -185.47792 0 499800 -185.47792 -185.47792 0.0019851263 -0.0056749527 0.0043675879 0.0072627438 -185.47792 0 499900 -185.47792 -185.47792 0.00085052219 0.000772208 0.0010570133 0.00072234532 -185.47792 0 500000 -185.47792 -185.47792 -0.0005782568 -0.00016946944 -0.00032655759 -0.0012387434 -185.47792 0 500100 -185.47792 -185.47792 2.2650711e-05 -0.00028193492 -0.00022372789 0.00057361494 -185.47792 0 500200 -185.47792 -185.47792 4.3207548e-05 7.2702634e-05 7.5808435e-05 -1.8888426e-05 -185.47792 0 500300 -185.47792 -185.47792 7.5956346e-06 1.4523833e-05 1.0295731e-05 -2.032661e-06 -185.47792 0 500400 -185.47792 -185.47792 1.520674e-09 -1.1283184e-08 8.1085528e-09 7.7366534e-09 -185.47792 0 500451 -185.47792 -185.47792 -8.3131681e-09 -2.9056081e-08 -1.7211759e-08 2.1328336e-08 -185.47792 0 Loop time of 16.6144 on 1 procs for 1247 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.47694509 -185.477917525 -185.477917525 Force two-norm initial, final = 0.377316 1.67493e-10 Force max component initial, final = 0.311816 1.21154e-10 Final line search alpha, max atom move = 1 1.21154e-10 Iterations, force evaluations = 1247 2491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.081 | 14.081 | 14.081 | 0.0 | 84.75 Neigh | 0.88602 | 0.88602 | 0.88602 | 0.0 | 5.33 Comm | 0.49069 | 0.49069 | 0.49069 | 0.0 | 2.95 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.0025623 | 0.0025623 | 0.0025623 | 0.0 | 0.02 Other | | 1.154 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 200 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 : 500451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500451 -185.51155 -185.51155 -13.35941 39.600687 -6.6825323 -72.996385 -185.51155 0 500500 -185.51222 -185.51222 3.6481088 -3.4696799 0.80388168 13.610125 -185.51222 0 500600 -185.51228 -185.51228 -1.4694038 -2.6682512 -3.2590227 1.5190625 -185.51228 0 500700 -185.5123 -185.5123 -0.61310412 -1.3030165 -1.083727 0.5474311 -185.5123 0 500800 -185.5123 -185.5123 -0.10073794 -0.18796953 -0.30139573 0.18715145 -185.5123 0 500900 -185.51231 -185.51231 -0.059582626 0.32816542 0.24721643 -0.75412973 -185.51231 0 501000 -185.51231 -185.51231 0.00036187972 -0.0016277248 0.0014782151 0.0012351489 -185.51231 0 501100 -185.51231 -185.51231 0.00012453621 -0.00039452441 -1.535093e-05 0.00078348397 -185.51231 0 501200 -185.51231 -185.51231 2.4887093e-05 1.7746914e-05 -1.7931507e-06 5.8707515e-05 -185.51231 0 501300 -185.51231 -185.51231 1.8281679e-06 -2.5382743e-05 1.6434149e-05 1.4433097e-05 -185.51231 0 501396 -185.51231 -185.51231 -1.5914075e-06 -2.4892154e-06 -3.0127591e-07 -1.9837312e-06 -185.51231 0 Loop time of 13.4572 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 = -185.511549006 -185.512305953 -185.512305953 Force two-norm initial, final = 0.350847 1.41795e-08 Force max component initial, final = 0.304459 1.03782e-08 Final line search alpha, max atom move = 1 1.03782e-08 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.069 | 11.069 | 11.069 | 0.0 | 82.25 Neigh | 1.2323 | 1.2323 | 1.2323 | 0.0 | 9.16 Comm | 0.30755 | 0.30755 | 0.30755 | 0.0 | 2.29 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0019124 | 0.0019124 | 0.0019124 | 0.0 | 0.01 Other | | 0.8466 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 310 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501396 -185.53404 -185.53404 -7.2664075 24.265616 -7.1382991 -38.926539 -185.53404 0 501400 -185.53411 -185.53411 36.053709 43.040334 27.446896 37.673897 -185.53411 0 501500 -185.53431 -185.53431 -1.4279622 -1.6389277 -0.20815404 -2.4368048 -185.53431 0 501600 -185.53431 -185.53431 0.020899887 0.035740969 0.046297521 -0.019338829 -185.53431 0 501700 -185.53431 -185.53431 -0.069140859 0.019988657 0.11712063 -0.34453186 -185.53431 0 501800 -185.53431 -185.53431 -0.0062662729 -0.00075523491 0.0092528935 -0.027296477 -185.53431 0 501900 -185.53431 -185.53431 -0.00010392614 -7.5536498e-05 0.00027551139 -0.00051175331 -185.53431 0 502000 -185.53431 -185.53431 -4.3480891e-05 -4.5439464e-05 -4.4331236e-05 -4.0671974e-05 -185.53431 0 502096 -185.53431 -185.53431 -7.8595116e-07 -3.7758195e-06 3.6096864e-06 -2.1917204e-06 -185.53431 0 Loop time of 9.27573 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 = -185.534037014 -185.534310391 -185.534310391 Force two-norm initial, final = 0.196108 3.31782e-08 Force max component initial, final = 0.162338 1.57429e-08 Final line search alpha, max atom move = 1 1.57429e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9485 | 7.9485 | 7.9485 | 0.0 | 85.69 Neigh | 0.36429 | 0.36429 | 0.36429 | 0.0 | 3.93 Comm | 0.14573 | 0.14573 | 0.14573 | 0.0 | 1.57 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.02 Other | | 0.8155 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 102 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502096 -185.54126 -185.54126 -2.2351323 9.9649309 -3.4225185 -13.247809 -185.54126 0 502100 -185.54127 -185.54127 11.852227 16.550558 4.4552492 14.550872 -185.54127 0 502200 -185.5413 -185.5413 0.0089647765 0.064803025 0.013300074 -0.05120877 -185.5413 0 502300 -185.5413 -185.5413 -0.13553523 -0.17536176 -0.14155651 -0.089687414 -185.5413 0 502400 -185.5413 -185.5413 -0.0026282922 -0.0017018942 -0.012566713 0.0063837311 -185.5413 0 502500 -185.5413 -185.5413 -0.057770324 -0.06694652 -0.075895391 -0.030469061 -185.5413 0 502600 -185.5413 -185.5413 -0.0051382856 -0.0018904724 -0.012061409 -0.0014629757 -185.5413 0 502700 -185.5413 -185.5413 -0.0021462658 -0.0032443269 -0.0030491108 -0.00014535978 -185.5413 0 502800 -185.5413 -185.5413 4.4440474e-05 0.00021438678 0.0014813234 -0.0015623888 -185.5413 0 502900 -185.5413 -185.5413 1.8130536e-07 -1.1111153e-06 1.2793585e-07 1.5270956e-06 -185.5413 0 502908 -185.5413 -185.5413 -2.2079653e-08 1.365955e-07 -1.9757117e-08 -1.8307734e-07 -185.5413 0 Loop time of 10.4251 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.54126214 -185.541302667 -185.541302667 Force two-norm initial, final = 0.0715937 3.9349e-09 Force max component initial, final = 0.0552445 7.83112e-10 Final line search alpha, max atom move = 0.5 3.91556e-10 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4508 | 9.4508 | 9.4508 | 0.0 | 90.65 Neigh | 0.10932 | 0.10932 | 0.10932 | 0.0 | 1.05 Comm | 0.16388 | 0.16388 | 0.16388 | 0.0 | 1.57 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.02 Other | | 0.699 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502908 -185.53233 -185.53233 3.1466605 -5.4788904 0.63170239 14.28717 -185.53233 0 503000 -185.53238 -185.53238 -0.056960216 0.043328986 -0.14109569 -0.073113939 -185.53238 0 503100 -185.53238 -185.53238 -0.050911636 0.0056783453 -0.007414845 -0.15099841 -185.53238 0 503200 -185.53238 -185.53238 0.0030886733 -0.0854107 0.039274801 0.055401919 -185.53238 0 503300 -185.53238 -185.53238 0.01369286 0.032277819 -0.098359038 0.1071598 -185.53238 0 503399 -185.53238 -185.53238 -0.0054543799 -0.0099125719 -0.010280657 0.0038300888 -185.53238 0 Loop time of 6.34278 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.532329208 -185.532377212 -185.532377212 Force two-norm initial, final = 0.0652783 6.20412e-05 Force max component initial, final = 0.0595775 4.2871e-05 Final line search alpha, max atom move = 1 4.2871e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7045 | 5.7045 | 5.7045 | 0.0 | 89.94 Neigh | 0.16299 | 0.16299 | 0.16299 | 0.0 | 2.57 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 1.67 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.02 Other | | 0.3684 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 32 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 : 503399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503399 -185.50843 -185.50843 12.159436 -15.020478 6.7604082 44.738378 -185.50843 0 503400 -185.50845 -185.50845 -8.47226 -11.741418 -5.6564052 -8.0189566 -185.50845 0 503500 -185.50875 -185.50875 -0.53115212 -0.3493315 -0.21140311 -1.0327218 -185.50875 0 503600 -185.50876 -185.50876 0.62802562 0.67271023 1.0048531 0.20651352 -185.50876 0 503700 -185.50877 -185.50877 -0.064582216 0.0043173062 -0.12232241 -0.075741548 -185.50877 0 503800 -185.50877 -185.50877 -0.00033267272 -0.00014385507 0.00052240756 -0.0013765707 -185.50877 0 503900 -185.50877 -185.50877 -0.00099623322 -0.0020289351 -0.00021453253 -0.000745232 -185.50877 0 503912 -185.50877 -185.50877 -3.4921953e-05 -5.0777091e-05 -1.4980318e-05 -3.9008449e-05 -185.50877 0 Loop time of 7.3153 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.508429065 -185.508765968 -185.508765968 Force two-norm initial, final = 0.201823 5.33417e-07 Force max component initial, final = 0.186564 2.11795e-07 Final line search alpha, max atom move = 1 2.11795e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9393 | 5.9393 | 5.9393 | 0.0 | 81.19 Neigh | 0.7509 | 0.7509 | 0.7509 | 0.0 | 10.26 Comm | 0.24725 | 0.24725 | 0.24725 | 0.0 | 3.38 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.01 Other | | 0.3766 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 174 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 : 503912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503912 -185.47222 -185.47222 10.244867 -34.726089 2.8727299 62.587958 -185.47222 0 504000 -185.47287 -185.47287 -0.3328456 0.47619726 0.55154401 -2.0262781 -185.47287 0 504100 -185.47289 -185.47289 0.63706997 1.40475 1.2902608 -0.78380088 -185.47289 0 504200 -185.4729 -185.4729 0.43201559 0.77545232 0.88093651 -0.36034206 -185.4729 0 504300 -185.4729 -185.4729 -0.17683329 -0.30824411 0.15262056 -0.37487633 -185.4729 0 504400 -185.4729 -185.4729 -0.025051108 -0.017531211 -0.016997564 -0.04062455 -185.4729 0 504500 -185.4729 -185.4729 0.0044180713 -0.0021346673 -0.048669923 0.064058804 -185.4729 0 504600 -185.4729 -185.4729 0.0091081705 0.0081511947 0.010795307 0.0083780098 -185.4729 0 504700 -185.4729 -185.4729 -0.0069573319 -0.0063313096 -0.0059716813 -0.0085690048 -185.4729 0 504800 -185.4729 -185.4729 -0.00053596735 0.00034826677 0.00097487576 -0.0029310446 -185.4729 0 504900 -185.4729 -185.4729 0.0024735785 0.0033888904 0.004103617 -7.1771965e-05 -185.4729 0 505000 -185.4729 -185.4729 -0.00022420148 -0.00022192721 -0.00023875911 -0.00021191812 -185.4729 0 505100 -185.4729 -185.4729 -1.3702468e-07 -1.180535e-07 -4.0886585e-07 1.1584531e-07 -185.4729 0 505200 -185.4729 -185.4729 -6.0382312e-09 -5.8823939e-09 -3.8582163e-09 -8.3740833e-09 -185.4729 0 505257 -185.4729 -185.4729 1.2340546e-08 -2.0345006e-08 4.154449e-08 1.5822153e-08 -185.4729 0 Loop time of 18.6113 on 1 procs for 1345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.47222432 -185.472900941 -185.472900941 Force two-norm initial, final = 0.30308 2.04952e-10 Force max component initial, final = 0.261027 1.73269e-10 Final line search alpha, max atom move = 1 1.73269e-10 Iterations, force evaluations = 1345 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.359 | 15.359 | 15.359 | 0.0 | 82.52 Neigh | 1.3129 | 1.3129 | 1.3129 | 0.0 | 7.05 Comm | 0.67783 | 0.67783 | 0.67783 | 0.0 | 3.64 Output | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.00 Modify | 0.0028205 | 0.0028205 | 0.0028205 | 0.0 | 0.02 Other | | 1.258 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 335 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505257 -185.42717 -185.42717 9.2569674 -50.414302 2.5979858 75.587219 -185.42717 0 505300 -185.42811 -185.42811 4.2810121 7.6696581 -1.0482787 6.2216569 -185.42811 0 505400 -185.42817 -185.42817 -0.22323603 -0.15990032 0.034979555 -0.54478732 -185.42817 0 505500 -185.42818 -185.42818 0.33355163 0.12955764 0.15927645 0.7118208 -185.42818 0 505600 -185.42818 -185.42818 -0.18914771 -0.11038485 -0.33741701 -0.11964128 -185.42818 0 505700 -185.42818 -185.42818 -0.035858864 -0.035044155 0.083510988 -0.15604343 -185.42818 0 505800 -185.42818 -185.42818 -0.047818973 -0.0094664122 -0.038903636 -0.095086872 -185.42818 0 505900 -185.42818 -185.42818 -0.033630149 -0.046133442 0.039019159 -0.093776165 -185.42818 0 506000 -185.42819 -185.42819 0.0020027819 0.0091698596 -0.0022054542 -0.00095605972 -185.42819 0 506100 -185.42819 -185.42819 0.0077458509 0.012425697 0.0014223271 0.0093895286 -185.42819 0 506200 -185.42819 -185.42819 0.00022361607 0.00023845875 0.00021602284 0.00021636661 -185.42819 0 506300 -185.42819 -185.42819 3.3305002e-07 -2.8099982e-05 7.4235678e-07 2.8356775e-05 -185.42819 0 506400 -185.42819 -185.42819 4.3417754e-06 3.1741802e-06 7.2788464e-06 2.5722995e-06 -185.42819 0 506500 -185.42819 -185.42819 5.2734733e-08 3.20737e-07 2.4287794e-07 -4.0541075e-07 -185.42819 0 506600 -185.42819 -185.42819 1.3923528e-09 4.9718992e-09 -8.0749053e-09 7.2800646e-09 -185.42819 0 506650 -185.42819 -185.42819 8.9852338e-09 9.0284968e-09 1.2938933e-08 4.9882715e-09 -185.42819 0 Loop time of 18.2011 on 1 procs for 1393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.427168986 -185.428185012 -185.428185012 Force two-norm initial, final = 0.384428 1.204e-10 Force max component initial, final = 0.315271 5.39681e-11 Final line search alpha, max atom move = 1 5.39681e-11 Iterations, force evaluations = 1393 2785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.65 | 15.65 | 15.65 | 0.0 | 85.99 Neigh | 0.6972 | 0.6972 | 0.6972 | 0.0 | 3.83 Comm | 0.37729 | 0.37729 | 0.37729 | 0.0 | 2.07 Output | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.00 Modify | 0.023341 | 0.023341 | 0.023341 | 0.0 | 0.13 Other | | 1.452 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 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 : 506650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506650 -185.377 -185.377 13.207444 -57.922881 10.903249 86.641963 -185.377 0 506700 -185.37824 -185.37824 3.509855 1.5051833 2.9061081 6.1182734 -185.37824 0 506800 -185.37829 -185.37829 1.0184967 0.80823676 2.4894001 -0.24214669 -185.37829 0 506900 -185.37829 -185.37829 -0.037539903 -0.037319307 -0.022751662 -0.052548739 -185.37829 0 507000 -185.37829 -185.37829 -0.24092151 -0.070950005 -0.36187501 -0.28993951 -185.37829 0 507100 -185.37829 -185.37829 -0.012948471 -0.02773203 -0.0023296959 -0.0087836868 -185.37829 0 507200 -185.37829 -185.37829 -0.015012744 -0.046317761 -0.030702602 0.031982131 -185.37829 0 507300 -185.37829 -185.37829 -0.00075461506 0.0014281117 -0.00090433572 -0.0027876212 -185.37829 0 507400 -185.37829 -185.37829 -1.851031e-06 -1.7853066e-05 9.3139795e-06 2.9859939e-06 -185.37829 0 507457 -185.37829 -185.37829 4.3622094e-07 -9.5284555e-07 -1.107088e-06 3.3685964e-06 -185.37829 0 Loop time of 10.7045 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.377004911 -185.378287372 -185.378287372 Force two-norm initial, final = 0.442988 2.78791e-08 Force max component initial, final = 0.361413 1.40487e-08 Final line search alpha, max atom move = 1 1.40487e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.083 | 9.083 | 9.083 | 0.0 | 84.85 Neigh | 0.56389 | 0.56389 | 0.56389 | 0.0 | 5.27 Comm | 0.27456 | 0.27456 | 0.27456 | 0.0 | 2.56 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.042531 | 0.042531 | 0.042531 | 0.0 | 0.40 Other | | 0.7403 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507457 -185.32553 -185.32553 15.914436 -58.52057 15.344212 90.919665 -185.32553 0 507500 -185.32683 -185.32683 -0.15511135 -3.0843004 4.1059006 -1.4869342 -185.32683 0 507600 -185.3269 -185.3269 -0.28114575 0.25901277 0.87549056 -1.9779406 -185.3269 0 507700 -185.3269 -185.3269 0.024298223 0.21934533 0.33874624 -0.4851969 -185.3269 0 507800 -185.3269 -185.3269 -0.18361659 -0.2673216 -0.28804313 0.0045149559 -185.3269 0 507837 -185.3269 -185.3269 -0.0023950958 -0.0026688033 -0.0020019312 -0.002514553 -185.3269 0 Loop time of 5.25919 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.325529492 -185.32689799 -185.32689799 Force two-norm initial, final = 0.46169 2.77884e-05 Force max component initial, final = 0.379306 1.11393e-05 Final line search alpha, max atom move = 1 1.11393e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2989 | 4.2989 | 4.2989 | 0.0 | 81.74 Neigh | 0.59261 | 0.59261 | 0.59261 | 0.0 | 11.27 Comm | 0.16564 | 0.16564 | 0.16564 | 0.0 | 3.15 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.02 Other | | 0.2011 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507837 -185.2765 -185.2765 27.318643 -40.700798 24.819004 97.837723 -185.2765 0 507900 -185.27786 -185.27786 11.892391 14.536749 13.583133 7.5572915 -185.27786 0 508000 -185.27791 -185.27791 0.14418536 -0.9348547 0.63750837 0.72990242 -185.27791 0 508100 -185.27791 -185.27791 -0.23551124 0.12674768 -0.7558008 -0.077480603 -185.27791 0 508200 -185.27791 -185.27791 0.38093597 0.35182457 0.40442671 0.38655662 -185.27791 0 508300 -185.27791 -185.27791 0.01608094 -0.014170103 0.023298939 0.039113983 -185.27791 0 508400 -185.27791 -185.27791 0.031225082 0.035687922 0.046277883 0.01170944 -185.27791 0 508500 -185.27791 -185.27791 0.06034416 0.027035001 0.079307076 0.074690404 -185.27791 0 508600 -185.27791 -185.27791 0.010634746 0.020833452 0.040742844 -0.029672058 -185.27791 0 508614 -185.27791 -185.27791 0.00088989455 0.0022987971 -0.00092598875 0.0012968753 -185.27791 0 Loop time of 10.5532 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 = -185.276502736 -185.277911607 -185.277911607 Force two-norm initial, final = 0.460188 2.41676e-05 Force max component initial, final = 0.408231 9.5966e-06 Final line search alpha, max atom move = 1 9.5966e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1568 | 9.1568 | 9.1568 | 0.0 | 86.77 Neigh | 0.54733 | 0.54733 | 0.54733 | 0.0 | 5.19 Comm | 0.26382 | 0.26382 | 0.26382 | 0.0 | 2.50 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.017939 | 0.017939 | 0.017939 | 0.0 | 0.17 Other | | 0.567 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 154 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508614 -185.23265 -185.23265 23.646936 -39.490954 18.291696 92.140064 -185.23265 0 508700 -185.23379 -185.23379 -4.4552299 -4.8155156 -6.9789179 -1.5712561 -185.23379 0 508800 -185.23382 -185.23382 -0.15250732 -0.26216343 -0.1972558 0.0018972482 -185.23382 0 508900 -185.23382 -185.23382 0.19546608 0.37837531 0.36332328 -0.15530037 -185.23382 0 509000 -185.23382 -185.23382 0.0012114029 0.011562254 -0.011547908 0.0036198625 -185.23382 0 509100 -185.23382 -185.23382 8.3206766e-06 2.7178298e-05 3.566539e-05 -3.7881658e-05 -185.23382 0 509106 -185.23382 -185.23382 7.8636094e-06 8.2770375e-06 1.3908928e-05 1.4048626e-06 -185.23382 0 Loop time of 7.01406 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.232645847 -185.233819338 -185.233819338 Force two-norm initial, final = 0.430536 5.03796e-07 Force max component initial, final = 0.384556 1.30523e-07 Final line search alpha, max atom move = 1 1.30523e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4807 | 5.4807 | 5.4807 | 0.0 | 78.14 Neigh | 0.88421 | 0.88421 | 0.88421 | 0.0 | 12.61 Comm | 0.24575 | 0.24575 | 0.24575 | 0.0 | 3.50 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.021445 | 0.021445 | 0.021445 | 0.0 | 0.31 Other | | 0.3818 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 163 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 : 509106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509106 -185.19593 -185.19593 15.094769 -38.776431 8.6889501 75.371789 -185.19593 0 509200 -185.19676 -185.19676 2.7159856 5.1878903 1.5885272 1.3715394 -185.19676 0 509300 -185.1968 -185.1968 -0.14782967 0.36566646 -0.64991265 -0.15924283 -185.1968 0 509400 -185.1968 -185.1968 -0.0091414319 0.020056093 0.027352467 -0.074832855 -185.1968 0 509500 -185.1968 -185.1968 0.042423619 0.03510818 0.071801845 0.020360832 -185.1968 0 509600 -185.1968 -185.1968 5.3784113e-05 1.6520596e-05 -0.00022913238 0.00037396412 -185.1968 0 509700 -185.1968 -185.1968 -6.1954055e-05 -1.315255e-05 -0.00010875533 -6.3954284e-05 -185.1968 0 509800 -185.1968 -185.1968 2.1696664e-06 1.1159689e-05 2.9136087e-06 -7.5642987e-06 -185.1968 0 509900 -185.1968 -185.1968 1.5603459e-09 5.4653398e-09 3.8268251e-09 -4.6111272e-09 -185.1968 0 510000 -185.1968 -185.1968 7.830945e-09 1.1111128e-08 7.5427192e-09 4.8389882e-09 -185.1968 0 510040 -185.1968 -185.1968 -3.2980186e-08 -4.626797e-08 -9.1783834e-09 -4.3494205e-08 -185.1968 0 Loop time of 12.3599 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.195933885 -185.196796026 -185.196796026 Force two-norm initial, final = 0.359922 2.69213e-10 Force max component initial, final = 0.314644 1.9322e-10 Final line search alpha, max atom move = 1 1.9322e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.437 | 10.437 | 10.437 | 0.0 | 84.45 Neigh | 0.56106 | 0.56106 | 0.56106 | 0.0 | 4.54 Comm | 0.37227 | 0.37227 | 0.37227 | 0.0 | 3.01 Output | 0.041193 | 0.041193 | 0.041193 | 0.0 | 0.33 Modify | 0.0019054 | 0.0019054 | 0.0019054 | 0.0 | 0.02 Other | | 0.946 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 510040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510040 -185.1679 -185.1679 3.9070495 -42.983334 5.4574064 49.247076 -185.1679 0 510100 -185.16827 -185.16827 -2.3678207 -1.3707714 0.6334305 -6.3661213 -185.16827 0 510200 -185.16828 -185.16828 0.5879979 1.3921634 1.1363573 -0.76452698 -185.16828 0 510300 -185.16829 -185.16829 0.70247163 1.35441 1.5033293 -0.75032449 -185.16829 0 510400 -185.16829 -185.16829 -0.015308368 -0.022495771 -0.028110582 0.0046812481 -185.16829 0 510500 -185.16829 -185.16829 -0.0021545564 -0.0056096513 0.02339213 -0.024246148 -185.16829 0 510600 -185.16829 -185.16829 -0.0061176174 -0.026003859 0.0088478899 -0.0011968826 -185.16829 0 510700 -185.16829 -185.16829 0.010030191 0.014321343 0.0074335661 0.0083356644 -185.16829 0 510800 -185.16829 -185.16829 -0.0013343933 -0.0019586567 -0.00063183807 -0.001412685 -185.16829 0 510900 -185.16829 -185.16829 -4.7785662e-05 -0.00025278726 0.00080621178 -0.00069678151 -185.16829 0 510972 -185.16829 -185.16829 -7.3417836e-05 -0.00035579509 1.460796e-05 0.00012093362 -185.16829 0 Loop time of 13.0001 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.167896206 -185.168294436 -185.168294436 Force two-norm initial, final = 0.276905 1.70687e-06 Force max component initial, final = 0.205623 1.48595e-06 Final line search alpha, max atom move = 1 1.48595e-06 Iterations, force evaluations = 932 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.672 | 10.672 | 10.672 | 0.0 | 82.09 Neigh | 1.2641 | 1.2641 | 1.2641 | 0.0 | 9.72 Comm | 0.41746 | 0.41746 | 0.41746 | 0.0 | 3.21 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.01 Other | | 0.6444 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 258 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 : 510972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510972 -185.14963 -185.14963 16.471995 -16.244828 6.8286872 58.832125 -185.14963 0 511000 -185.1499 -185.1499 -0.87974412 -1.3863624 -0.5666817 -0.68618824 -185.1499 0 511100 -185.14995 -185.14995 0.78425808 -0.32699391 0.44094243 2.2388257 -185.14995 0 511200 -185.14996 -185.14996 -0.25089969 -0.25842531 0.19659173 -0.69086548 -185.14996 0 511300 -185.14996 -185.14996 0.0020489971 0.01222489 0.031365503 -0.037443401 -185.14996 0 511400 -185.14997 -185.14997 -0.063583763 -0.17481118 0.10441177 -0.12035188 -185.14997 0 511500 -185.14997 -185.14997 -0.011225915 0.013705782 -0.050785194 0.0034016679 -185.14997 0 511600 -185.14997 -185.14997 -0.00074095338 -0.0021710534 -0.0010153608 0.00096355406 -185.14997 0 511700 -185.14997 -185.14997 -1.4428193e-05 -1.2093287e-05 -1.1810873e-05 -1.938042e-05 -185.14997 0 511712 -185.14997 -185.14997 -7.945343e-10 4.4214944e-07 -6.6904937e-07 2.2451633e-07 -185.14997 0 Loop time of 9.73033 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.149633567 -185.149965145 -185.149965145 Force two-norm initial, final = 0.258202 1.05089e-08 Force max component initial, final = 0.245657 2.79408e-09 Final line search alpha, max atom move = 0.5 1.39704e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3611 | 8.3611 | 8.3611 | 0.0 | 85.93 Neigh | 0.41425 | 0.41425 | 0.41425 | 0.0 | 4.26 Comm | 0.32717 | 0.32717 | 0.32717 | 0.0 | 3.36 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.02 Other | | 0.626 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511712 -185.14177 -185.14177 14.870451 5.9407814 8.3032716 30.367299 -185.14177 0 511800 -185.14186 -185.14186 0.66461961 0.68648206 0.76717321 0.54020356 -185.14186 0 511900 -185.14186 -185.14186 -0.12282415 -0.17344306 -0.15315272 -0.041876668 -185.14186 0 512000 -185.14186 -185.14186 0.035511045 0.042426084 0.014465917 0.049641133 -185.14186 0 512100 -185.14186 -185.14186 -0.03275361 -0.01931224 -0.029729069 -0.04921952 -185.14186 0 512200 -185.14186 -185.14186 -0.065792171 -0.078916612 -0.090774913 -0.027684987 -185.14186 0 512300 -185.14186 -185.14186 -0.021662202 -0.025552656 -0.0081510299 -0.031282919 -185.14186 0 512400 -185.14186 -185.14186 -0.00073969101 -0.00043010264 -0.0011604248 -0.00062854556 -185.14186 0 512500 -185.14186 -185.14186 0.0048007377 0.0046046965 0.0051363844 0.0046611321 -185.14186 0 512600 -185.14186 -185.14186 -2.0726617e-05 -1.7612313e-05 -2.3036112e-05 -2.1531426e-05 -185.14186 0 512658 -185.14186 -185.14186 1.4518152e-07 2.5985708e-06 -2.7366087e-06 5.7358249e-07 -185.14186 0 Loop time of 12.0065 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 = -185.141766835 -185.141862649 -185.141862649 Force two-norm initial, final = 0.134722 1.7766e-08 Force max component initial, final = 0.126825 1.14304e-08 Final line search alpha, max atom move = 1 1.14304e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.735 | 10.735 | 10.735 | 0.0 | 89.41 Neigh | 0.15078 | 0.15078 | 0.15078 | 0.0 | 1.26 Comm | 0.31708 | 0.31708 | 0.31708 | 0.0 | 2.64 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.001972 | 0.001972 | 0.001972 | 0.0 | 0.02 Other | | 0.8015 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512658 -185.1444 -185.1444 4.9665961 -1.1714361 6.0438975 10.027327 -185.1444 0 512700 -185.14442 -185.14442 -0.39330605 -0.2910128 1.2983431 -2.1872484 -185.14442 0 512800 -185.14443 -185.14443 0.034307524 -0.18968077 0.28718208 0.0054212702 -185.14443 0 512900 -185.14443 -185.14443 0.0060965529 -0.011025939 0.015131562 0.014184036 -185.14443 0 513000 -185.14443 -185.14443 -0.002498123 0.08637343 -0.072791777 -0.021076021 -185.14443 0 513100 -185.14443 -185.14443 5.1358211e-05 0.00084645431 -0.0010143735 0.0003219938 -185.14443 0 513200 -185.14443 -185.14443 0.00019453671 0.0002773504 0.00029072713 1.5532588e-05 -185.14443 0 513230 -185.14443 -185.14443 1.4287257e-05 0.0001056013 -2.6309446e-05 -3.6430082e-05 -185.14443 0 Loop time of 7.42419 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.144403056 -185.144433963 -185.144433963 Force two-norm initial, final = 0.0496926 4.90586e-07 Force max component initial, final = 0.0418835 4.41117e-07 Final line search alpha, max atom move = 1 4.41117e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.455 | 6.455 | 6.455 | 0.0 | 86.94 Neigh | 0.31184 | 0.31184 | 0.31184 | 0.0 | 4.20 Comm | 0.17656 | 0.17656 | 0.17656 | 0.0 | 2.38 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.02 Other | | 0.4794 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 50 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 : 513230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513230 -185.1571 -185.1571 -4.617469 11.518073 -2.9439011 -22.426579 -185.1571 0 513300 -185.15718 -185.15718 -0.03146712 -0.047821438 -0.018128498 -0.028451423 -185.15718 0 513400 -185.15718 -185.15718 0.028022896 0.010862213 0.033603379 0.039603096 -185.15718 0 513500 -185.15718 -185.15718 0.00024314239 -0.0036206398 -0.0027483841 0.007098451 -185.15718 0 513600 -185.15718 -185.15718 -0.0050524512 -0.0035861302 -0.0075251047 -0.0040461186 -185.15718 0 Loop time of 4.84043 on 1 procs for 370 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.157098 -185.15717883 -185.15717883 Force two-norm initial, final = 0.107533 4.16126e-05 Force max component initial, final = 0.0936783 3.14325e-05 Final line search alpha, max atom move = 1 3.14325e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0394 | 4.0394 | 4.0394 | 0.0 | 83.45 Neigh | 0.18228 | 0.18228 | 0.18228 | 0.0 | 3.77 Comm | 0.21857 | 0.21857 | 0.21857 | 0.0 | 4.52 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.02 Other | | 0.3992 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 40 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 : 513600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513600 -185.17914 -185.17914 0.36945296 31.197534 -4.723008 -25.366167 -185.17914 0 513700 -185.17934 -185.17934 -0.23066701 -0.023999798 -0.12032692 -0.54767433 -185.17934 0 513800 -185.17934 -185.17934 0.13698087 0.067406569 0.09547166 0.24806438 -185.17934 0 513900 -185.17934 -185.17934 -0.22300749 -0.26682704 -0.27800815 -0.12418728 -185.17934 0 514000 -185.17934 -185.17934 0.0072359291 0.0066992323 0.024875352 -0.0098667974 -185.17934 0 514100 -185.17934 -185.17934 -0.0096285033 0.0029655201 -0.0084930308 -0.023357999 -185.17934 0 514200 -185.17934 -185.17934 -0.012718082 -0.013237859 -0.010946743 -0.013969644 -185.17934 0 514237 -185.17934 -185.17934 -0.00064006247 -0.0022108959 0.00025809179 3.2616741e-05 -185.17934 0 Loop time of 8.15693 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 = -185.179143444 -185.179339762 -185.179339762 Force two-norm initial, final = 0.171729 2.07071e-05 Force max component initial, final = 0.130309 9.23324e-06 Final line search alpha, max atom move = 1 9.23324e-06 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3616 | 7.3616 | 7.3616 | 0.0 | 90.25 Neigh | 0.24504 | 0.24504 | 0.24504 | 0.0 | 3.00 Comm | 0.15067 | 0.15067 | 0.15067 | 0.0 | 1.85 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.26 Other | | 0.3778 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514237 -185.21001 -185.21001 -14.800656 32.309164 -16.780318 -59.930814 -185.21001 0 514300 -185.21061 -185.21061 0.47867221 0.17381748 0.19754678 1.0646524 -185.21061 0 514400 -185.21064 -185.21064 0.20871183 0.15007911 0.20907685 0.26697953 -185.21064 0 514500 -185.21064 -185.21064 0.17474306 0.076136767 0.26199979 0.18609262 -185.21064 0 514600 -185.21064 -185.21064 0.056158734 0.11782593 0.0075286511 0.043121618 -185.21064 0 514700 -185.21064 -185.21064 0.0040628913 0.0042609306 0.0037270787 0.0042006644 -185.21064 0 514800 -185.21064 -185.21064 -0.0025382644 -0.0065949093 0.0089046453 -0.0099245291 -185.21064 0 514900 -185.21064 -185.21064 -0.00088766026 -0.00097619307 -0.0011470232 -0.00053976451 -185.21064 0 515000 -185.21064 -185.21064 -4.0481062e-05 -5.7318952e-05 -3.2171472e-05 -3.1952763e-05 -185.21064 0 515065 -185.21064 -185.21064 1.9733618e-08 2.7345108e-08 9.6280876e-09 2.222766e-08 -185.21064 0 Loop time of 11.134 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.210006829 -185.210641673 -185.210641673 Force two-norm initial, final = 0.29646 7.05579e-10 Force max component initial, final = 0.250322 1.32152e-10 Final line search alpha, max atom move = 1 1.32152e-10 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5016 | 9.5016 | 9.5016 | 0.0 | 85.34 Neigh | 0.5579 | 0.5579 | 0.5579 | 0.0 | 5.01 Comm | 0.29503 | 0.29503 | 0.29503 | 0.0 | 2.65 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.02212 | 0.02212 | 0.02212 | 0.0 | 0.20 Other | | 0.757 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 153 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 : 515065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515065 -185.24917 -185.24917 -17.534026 33.904052 -10.875759 -75.630372 -185.24917 0 515100 -185.24999 -185.24999 -1.1567472 -2.8778835 -3.5645331 2.972175 -185.24999 0 515200 -185.25013 -185.25013 0.073804304 0.63175115 1.2077947 -1.6181329 -185.25013 0 515300 -185.25016 -185.25016 -0.34907027 -0.53009795 -0.60886903 0.091756167 -185.25016 0 515400 -185.25017 -185.25017 0.049787664 -0.31987146 1.0446597 -0.57542523 -185.25017 0 515500 -185.25018 -185.25018 0.0074174633 -0.20947798 0.045460963 0.18626941 -185.25018 0 515600 -185.25018 -185.25018 0.094268985 0.099091379 0.047086287 0.13662929 -185.25018 0 515700 -185.25018 -185.25018 -0.11297467 -0.14471199 -0.0029901617 -0.19122186 -185.25018 0 515800 -185.25018 -185.25018 0.21762348 0.12646719 0.26416548 0.26223775 -185.25018 0 515900 -185.25018 -185.25018 0.016599643 -0.0052194387 -0.028709653 0.083728021 -185.25018 0 516000 -185.25018 -185.25018 0.008175171 0.0069488769 0.01807065 -0.00049401379 -185.25018 0 516100 -185.25018 -185.25018 0.0054482214 0.011356988 0.0043343221 0.00065335379 -185.25018 0 516200 -185.25018 -185.25018 4.7144116e-05 0.00018835223 0.0001010279 -0.00014794779 -185.25018 0 516216 -185.25018 -185.25018 -1.5304596e-10 1.0847029e-07 -8.8430057e-09 -1.0008642e-07 -185.25018 0 Loop time of 16.14 on 1 procs for 1151 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.249171627 -185.250179914 -185.250179914 Force two-norm initial, final = 0.353604 4.14281e-09 Force max component initial, final = 0.315833 8.91018e-10 Final line search alpha, max atom move = 0.5 4.45509e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.892 | 12.892 | 12.892 | 0.0 | 79.87 Neigh | 1.6884 | 1.6884 | 1.6884 | 0.0 | 10.46 Comm | 0.53709 | 0.53709 | 0.53709 | 0.0 | 3.33 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.0023847 | 0.0023847 | 0.0023847 | 0.0 | 0.01 Other | | 1.02 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 351 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516216 -185.29479 -185.29479 -21.593417 38.876573 -11.014182 -92.642643 -185.29479 0 516300 -185.29605 -185.29605 3.5599209 5.2035046 7.5350578 -2.0587996 -185.29605 0 516400 -185.29611 -185.29611 1.4312126 3.2707693 3.1448806 -2.1220121 -185.29611 0 516500 -185.29613 -185.29613 0.67107464 1.3428259 1.5136232 -0.84322513 -185.29613 0 516600 -185.29614 -185.29614 0.20869024 0.27907199 0.2616646 0.085334147 -185.29614 0 516700 -185.29614 -185.29614 0.21034272 0.10717673 0.23573287 0.28811857 -185.29614 0 516800 -185.29614 -185.29614 0.054708268 -0.12503238 0.14123599 0.14792119 -185.29614 0 516900 -185.29614 -185.29614 -0.26067831 -0.33458378 -0.17132346 -0.27612769 -185.29614 0 517000 -185.29614 -185.29614 -0.12327323 -0.16655258 -0.12218739 -0.081079697 -185.29614 0 517100 -185.29614 -185.29614 -0.029973169 -0.062501382 -0.12310506 0.095686938 -185.29614 0 517200 -185.29614 -185.29614 0.070068159 0.084240998 0.067386402 0.058577076 -185.29614 0 517300 -185.29614 -185.29614 -0.0017291859 0.00045329135 -0.0064106379 0.00076978886 -185.29614 0 517400 -185.29614 -185.29614 0.0014859374 0.0017368451 0.0015445189 0.0011764481 -185.29614 0 517500 -185.29614 -185.29614 1.2674584e-05 0.00020971442 0.0003291189 -0.00050080957 -185.29614 0 517600 -185.29614 -185.29614 -5.6989247e-07 -1.9470513e-06 4.9733838e-07 -2.5996447e-07 -185.29614 0 517681 -185.29614 -185.29614 -3.7566787e-09 3.7105263e-08 -5.3697944e-08 5.3226452e-09 -185.29614 0 Loop time of 20.4244 on 1 procs for 1465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.294793001 -185.296141712 -185.296141712 Force two-norm initial, final = 0.427051 6.45119e-10 Force max component initial, final = 0.386786 2.2415e-10 Final line search alpha, max atom move = 1 2.2415e-10 Iterations, force evaluations = 1465 2930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.874 | 16.874 | 16.874 | 0.0 | 82.62 Neigh | 1.7273 | 1.7273 | 1.7273 | 0.0 | 8.46 Comm | 0.64095 | 0.64095 | 0.64095 | 0.0 | 3.14 Output | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.00 Modify | 0.023344 | 0.023344 | 0.023344 | 0.0 | 0.11 Other | | 1.158 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 410 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517681 -185.34494 -185.34494 -20.965676 43.266859 -15.614203 -90.549683 -185.34494 0 517700 -185.34606 -185.34606 6.8511453 -4.4881313 4.7469085 20.294659 -185.34606 0 517800 -185.34625 -185.34625 -2.4130157 -6.078457 -2.5769109 1.4163207 -185.34625 0 517900 -185.34626 -185.34626 0.056570229 0.34815653 0.29648879 -0.47493463 -185.34626 0 518000 -185.34626 -185.34626 -0.32784026 -0.52320724 -0.41102858 -0.049284947 -185.34626 0 518100 -185.34626 -185.34626 0.1527031 0.25858861 0.088705369 0.11081534 -185.34626 0 518200 -185.34626 -185.34626 -0.0027627318 -0.02130597 0.02354775 -0.010529975 -185.34626 0 518300 -185.34626 -185.34626 0.0011560353 0.0082223965 -0.016340327 0.011586036 -185.34626 0 518400 -185.34626 -185.34626 7.8173971e-05 0.00019440494 -4.8273009e-05 8.8389985e-05 -185.34626 0 518500 -185.34626 -185.34626 3.8341755e-06 3.6970294e-06 4.0727552e-06 3.732742e-06 -185.34626 0 518600 -185.34626 -185.34626 -1.3070111e-08 6.6634397e-09 -3.7461232e-08 -8.4125406e-09 -185.34626 0 518700 -185.34626 -185.34626 2.6349584e-09 3.6666001e-11 2.4447395e-09 5.4234696e-09 -185.34626 0 518773 -185.34626 -185.34626 -2.2529976e-10 -2.9078845e-10 -2.5373951e-10 -1.3137132e-10 -185.34626 0 Loop time of 14.3804 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 = -185.344940564 -185.346260146 -185.346260146 Force two-norm initial, final = 0.429701 2.05826e-12 Force max component initial, final = 0.37794 1.21314e-12 Final line search alpha, max atom move = 1 1.21314e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.458 | 12.458 | 12.458 | 0.0 | 86.63 Neigh | 0.4862 | 0.4862 | 0.4862 | 0.0 | 3.38 Comm | 0.5249 | 0.5249 | 0.5249 | 0.0 | 3.65 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0022433 | 0.0022433 | 0.0022433 | 0.0 | 0.02 Other | | 0.9087 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 150 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 : 518773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518773 -185.39575 -185.39575 -19.00141 48.058393 -14.693709 -90.368915 -185.39575 0 518800 -185.39691 -185.39691 -3.338589 -12.746277 -1.6169168 4.3474266 -185.39691 0 518900 -185.3971 -185.3971 -1.6210096 -1.8319253 -2.5835127 -0.44759082 -185.3971 0 519000 -185.39711 -185.39711 0.38381468 0.12706588 0.53825575 0.4861224 -185.39711 0 519100 -185.39711 -185.39711 -0.03226403 -0.070009199 0.062940998 -0.089723888 -185.39711 0 519200 -185.39711 -185.39711 0.0013714534 0.064171889 -0.011687837 -0.048369691 -185.39711 0 519300 -185.39711 -185.39711 -0.0012114193 -0.0035373567 0.0068138937 -0.0069107949 -185.39711 0 519332 -185.39711 -185.39711 -0.00018973112 -0.00021410495 -0.0001901374 -0.00016495102 -185.39711 0 Loop time of 7.72827 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 = -185.395754852 -185.397113743 -185.397113743 Force two-norm initial, final = 0.43729 1.8568e-06 Force max component initial, final = 0.377107 8.93021e-07 Final line search alpha, max atom move = 1 8.93021e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3611 | 6.3611 | 6.3611 | 0.0 | 82.31 Neigh | 0.73987 | 0.73987 | 0.73987 | 0.0 | 9.57 Comm | 0.19818 | 0.19818 | 0.19818 | 0.0 | 2.56 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.01 Other | | 0.4277 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 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 : 519332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519332 -185.44394 -185.44394 -21.969621 44.085798 -11.274026 -98.720636 -185.44394 0 519400 -185.44524 -185.44524 6.1228295 5.053704 7.0777928 6.2369918 -185.44524 0 519500 -185.44532 -185.44532 -2.3697869 -1.4651838 -1.6388682 -4.0053086 -185.44532 0 519600 -185.44533 -185.44533 -1.0204265 -0.4780904 -0.76176235 -1.8214267 -185.44533 0 519700 -185.44533 -185.44533 -0.0032027106 -0.001326267 0.0014801548 -0.0097620195 -185.44533 0 519800 -185.44533 -185.44533 -0.27709738 -0.34872902 -0.37708959 -0.10547352 -185.44533 0 519900 -185.44533 -185.44533 0.034321242 0.00057026064 0.056924579 0.045468886 -185.44533 0 520000 -185.44533 -185.44533 0.0088657264 0.0085491543 0.025645048 -0.0075970227 -185.44533 0 520100 -185.44533 -185.44533 -0.00016210506 0.00031792061 -0.00032673084 -0.00047750495 -185.44533 0 520200 -185.44533 -185.44533 -0.00020750998 -0.00048096356 -0.00023255324 9.098687e-05 -185.44533 0 520211 -185.44533 -185.44533 9.6538029e-07 1.7760927e-05 2.8847931e-06 -1.774958e-05 -185.44533 0 Loop time of 12.4553 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.443943457 -185.44533439 -185.44533439 Force two-norm initial, final = 0.458627 1.28093e-07 Force max component initial, final = 0.411881 7.40679e-08 Final line search alpha, max atom move = 1 7.40679e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6385 | 9.6385 | 9.6385 | 0.0 | 77.38 Neigh | 1.4471 | 1.4471 | 1.4471 | 0.0 | 11.62 Comm | 0.52321 | 0.52321 | 0.52321 | 0.0 | 4.20 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0019438 | 0.0019438 | 0.0019438 | 0.0 | 0.02 Other | | 0.8442 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22465 ave 22465 max 22465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22465 Ave neighs/atom = 193.664 Neighbor list builds = 286 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520211 -185.4862 -185.4862 -15.789931 43.913226 -5.0353233 -86.247696 -185.4862 0 520300 -185.48719 -185.48719 -4.8250532 -8.4626256 -3.2126075 -2.7999264 -185.48719 0 520400 -185.48725 -185.48725 -0.86844003 -0.9933607 0.8239554 -2.4359148 -185.48725 0 520500 -185.48727 -185.48727 0.081926362 0.11427825 0.09435636 0.037144472 -185.48727 0 520600 -185.48727 -185.48727 0.017146955 -0.062281848 0.06514169 0.048581023 -185.48727 0 520700 -185.48727 -185.48727 0.00014710722 -0.00093986984 -0.0013890834 0.0027702749 -185.48727 0 520800 -185.48727 -185.48727 0.0009693731 0.0063414436 0.00052945699 -0.0039627813 -185.48727 0 520889 -185.48727 -185.48727 0.00053565995 0.00056817866 -2.9998221e-05 0.0010687994 -185.48727 0 Loop time of 9.52754 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.486199443 -185.487271328 -185.487271328 Force two-norm initial, final = 0.408518 5.196e-06 Force max component initial, final = 0.359766 4.45921e-06 Final line search alpha, max atom move = 1 4.45921e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7111 | 7.7111 | 7.7111 | 0.0 | 80.93 Neigh | 0.93927 | 0.93927 | 0.93927 | 0.0 | 9.86 Comm | 0.27016 | 0.27016 | 0.27016 | 0.0 | 2.84 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.01 Other | | 0.6054 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 203 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 : 520889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520889 -185.51862 -185.51862 -10.541689 30.291768 -5.9790665 -55.937768 -185.51862 0 520900 -185.51905 -185.51905 6.6741839 7.2794147 0.6275243 12.115613 -185.51905 0 521000 -185.51916 -185.51916 -0.15200157 0.54140337 -1.9665952 0.96918713 -185.51916 0 521100 -185.51917 -185.51917 -0.043595261 -0.055628658 -0.077988861 0.002831736 -185.51917 0 521200 -185.51917 -185.51917 -0.018508786 -0.00063863923 -0.01499254 -0.03989518 -185.51917 0 521300 -185.51917 -185.51917 -0.0018448038 -0.044890197 0.15402913 -0.11467334 -185.51917 0 521400 -185.51917 -185.51917 0.0027681661 0.005696132 0.00099262059 0.0016157457 -185.51917 0 521436 -185.51917 -185.51917 8.0755216e-05 -6.825502e-05 0.0016193064 -0.0013087858 -185.51917 0 Loop time of 7.33402 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 = -185.518620877 -185.519170246 -185.519170246 Force two-norm initial, final = 0.270187 8.72639e-06 Force max component initial, final = 0.233299 6.75348e-06 Final line search alpha, max atom move = 1 6.75348e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1482 | 6.1482 | 6.1482 | 0.0 | 83.83 Neigh | 0.5602 | 0.5602 | 0.5602 | 0.0 | 7.64 Comm | 0.19053 | 0.19053 | 0.19053 | 0.0 | 2.60 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.01 Other | | 0.4338 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 96 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521436 -185.53721 -185.53721 -5.9603637 17.191708 -2.4700791 -32.60272 -185.53721 0 521500 -185.53739 -185.53739 -3.1725616 -4.5828412 -2.5498526 -2.3849909 -185.53739 0 521600 -185.5374 -185.5374 -0.32507444 -0.33217229 -0.1928343 -0.45021672 -185.5374 0 521700 -185.5374 -185.5374 -0.12565711 0.017108797 -0.035730843 -0.35834927 -185.5374 0 521800 -185.5374 -185.5374 -0.37294168 -0.65918295 0.027414129 -0.48705623 -185.5374 0 521900 -185.5374 -185.5374 0.00036594666 0.00161262 -0.0026931212 0.0021783411 -185.5374 0 522000 -185.5374 -185.5374 0.00030270459 0.00029703746 0.0010044693 -0.00039339295 -185.5374 0 522007 -185.5374 -185.5374 -0.001292671 -0.0014486003 -0.0004952808 -0.001934132 -185.5374 0 Loop time of 7.37861 on 1 procs for 571 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 = -185.537207995 -185.537401171 -185.537401171 Force two-norm initial, final = 0.156311 1.02938e-05 Force max component initial, final = 0.135962 8.06653e-06 Final line search alpha, max atom move = 1 8.06653e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3447 | 6.3447 | 6.3447 | 0.0 | 85.99 Neigh | 0.38677 | 0.38677 | 0.38677 | 0.0 | 5.24 Comm | 0.14807 | 0.14807 | 0.14807 | 0.0 | 2.01 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.02 Other | | 0.4977 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 522007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522007 -185.54006 -185.54006 -0.74357215 2.1819555 1.5086474 -5.9213194 -185.54006 0 522100 -185.54008 -185.54008 0.00084020299 0.028239377 -0.0078105584 -0.017908209 -185.54008 0 522200 -185.54008 -185.54008 -0.0045916793 0.015889349 0.010350309 -0.040014696 -185.54008 0 522300 -185.54008 -185.54008 -0.0013181817 -0.00050537622 -0.0033554322 -9.373661e-05 -185.54008 0 522386 -185.54008 -185.54008 -8.9515465e-08 2.651629e-05 -4.0992626e-05 1.420779e-05 -185.54008 0 Loop time of 4.90082 on 1 procs for 379 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.54006019 -185.540076379 -185.540076379 Force two-norm initial, final = 0.0281377 5.02497e-07 Force max component initial, final = 0.0246922 1.70939e-07 Final line search alpha, max atom move = 1 1.70939e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3608 | 4.3608 | 4.3608 | 0.0 | 88.98 Neigh | 0.20662 | 0.20662 | 0.20662 | 0.0 | 4.22 Comm | 0.16513 | 0.16513 | 0.16513 | 0.0 | 3.37 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.02 Other | | 0.1673 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522386 -185.52709 -185.52709 8.5296619 -7.7376108 7.8408542 25.485742 -185.52709 0 522400 -185.52718 -185.52718 -0.34185902 -0.4632322 0.70991542 -1.2722603 -185.52718 0 522500 -185.52721 -185.52721 -0.59716366 -0.62426302 -0.50769587 -0.65953208 -185.52721 0 522600 -185.52721 -185.52721 -0.18491097 -0.30224528 -0.27631636 0.023828733 -185.52721 0 522700 -185.52721 -185.52721 -0.0039660824 0.0046707947 0.084218905 -0.10078795 -185.52721 0 522800 -185.52721 -185.52721 -0.032010372 -0.023556371 -0.002813945 -0.0696608 -185.52721 0 522900 -185.52721 -185.52721 -0.026057707 -0.084739747 0.015404047 -0.0088374215 -185.52721 0 523000 -185.52721 -185.52721 -0.0040808859 -0.010020553 0.0020575614 -0.0042796658 -185.52721 0 523100 -185.52721 -185.52721 4.3599541e-05 0.00083124089 0.0013451044 -0.0020455467 -185.52721 0 523169 -185.52721 -185.52721 -2.2197446e-05 -2.6513284e-05 -3.0310198e-05 -9.7688561e-06 -185.52721 0 Loop time of 10.1318 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.527094599 -185.527212689 -185.527212689 Force two-norm initial, final = 0.117464 7.10972e-07 Force max component initial, final = 0.106276 1.59519e-07 Final line search alpha, max atom move = 0.5 7.97593e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9488 | 8.9488 | 8.9488 | 0.0 | 88.32 Neigh | 0.28105 | 0.28105 | 0.28105 | 0.0 | 2.77 Comm | 0.28276 | 0.28276 | 0.28276 | 0.0 | 2.79 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.02 Other | | 0.6172 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 523169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523169 -185.50007 -185.50007 9.139215 -25.534716 6.6134148 46.338947 -185.50007 0 523200 -185.50041 -185.50041 2.5760589 4.2878027 -0.65005421 4.0904282 -185.50041 0 523300 -185.50045 -185.50045 0.50057057 0.32220096 0.88215214 0.29735861 -185.50045 0 523400 -185.50045 -185.50045 0.030378357 0.021073369 -4.8746022e-05 0.070110447 -185.50045 0 523500 -185.50045 -185.50045 -0.0021422984 0.0011567633 0.020979213 -0.028562871 -185.50045 0 523600 -185.50045 -185.50045 0.0018784574 0.0022343488 0.0013828183 0.0020182051 -185.50045 0 523662 -185.50045 -185.50045 1.3708683e-05 2.7395811e-05 -4.6877454e-06 1.8417982e-05 -185.50045 0 Loop time of 6.57446 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.500074049 -185.500454972 -185.500454972 Force two-norm initial, final = 0.225606 7.08973e-07 Force max component initial, final = 0.193249 1.60475e-07 Final line search alpha, max atom move = 1 1.60475e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5728 | 5.5728 | 5.5728 | 0.0 | 84.76 Neigh | 0.38371 | 0.38371 | 0.38371 | 0.0 | 5.84 Comm | 0.1496 | 0.1496 | 0.1496 | 0.0 | 2.28 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.02 Other | | 0.4672 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523662 -185.46209 -185.46209 4.687435 -49.578495 1.9500134 61.690787 -185.46209 0 523700 -185.46272 -185.46272 3.5165046 5.8779403 5.8947714 -1.2231981 -185.46272 0 523800 -185.46277 -185.46277 -1.1435997 -0.3601166 -0.22513825 -2.8455443 -185.46277 0 523900 -185.46279 -185.46279 -1.0765824 -0.11849555 -0.25599894 -2.8552526 -185.46279 0 524000 -185.4628 -185.4628 -0.83895511 -0.36243904 -0.3077583 -1.846668 -185.4628 0 524100 -185.4628 -185.4628 0.21617302 0.17752686 0.073414216 0.39757798 -185.4628 0 524200 -185.4628 -185.4628 -0.034189553 0.011157506 -0.068111457 -0.045614709 -185.4628 0 524300 -185.4628 -185.4628 -0.028350924 -0.033314727 -0.031167916 -0.020570128 -185.4628 0 524400 -185.4628 -185.4628 -0.0010680161 -0.0016450494 -0.0012221127 -0.00033688629 -185.4628 0 524500 -185.4628 -185.4628 -0.0015812873 -0.0014433083 -0.0020278438 -0.0012727098 -185.4628 0 524600 -185.4628 -185.4628 -3.1213291e-06 -3.862111e-06 -5.7798433e-06 2.7796708e-07 -185.4628 0 524621 -185.4628 -185.4628 1.0611962e-06 1.7854963e-06 1.1636391e-06 2.3445315e-07 -185.4628 0 Loop time of 14.3391 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 = -185.462086985 -185.462800105 -185.462800105 Force two-norm initial, final = 0.334391 1.76103e-08 Force max component initial, final = 0.257292 7.44923e-09 Final line search alpha, max atom move = 1 7.44923e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 76.95 Neigh | 2.0443 | 2.0443 | 2.0443 | 0.0 | 14.26 Comm | 0.40107 | 0.40107 | 0.40107 | 0.0 | 2.80 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.001991 | 0.001991 | 0.001991 | 0.0 | 0.01 Other | | 0.8575 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 472 Dangerous builds = 384 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524621 -185.41644 -185.41644 11.506546 -55.723526 12.735998 77.507165 -185.41644 0 524700 -185.41749 -185.41749 0.078233742 -3.0417595 5.0721323 -1.7956716 -185.41749 0 524800 -185.41752 -185.41752 -0.17024461 -0.27509267 -0.4714616 0.23582044 -185.41752 0 524900 -185.41752 -185.41752 0.01516201 -0.027748306 -0.029126944 0.10236128 -185.41752 0 525000 -185.41752 -185.41752 0.027325062 0.033779541 0.034769885 0.013425759 -185.41752 0 525100 -185.41752 -185.41752 0.012114074 0.017361766 0.0038013922 0.015179064 -185.41752 0 525200 -185.41752 -185.41752 0.0053133175 -0.0052188134 0.0025990928 0.018559673 -185.41752 0 525300 -185.41752 -185.41752 0.0019075975 0.0023599875 0.0026502774 0.00071252771 -185.41752 0 525400 -185.41752 -185.41752 -0.00013261258 -0.00021309192 -3.4995401e-05 -0.00014975041 -185.41752 0 525402 -185.41752 -185.41752 2.5532437e-06 6.4673938e-06 -1.6004351e-06 2.7927724e-06 -185.41752 0 Loop time of 10.1875 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.41643545 -185.417522437 -185.417522437 Force two-norm initial, final = 0.406896 1.84608e-07 Force max component initial, final = 0.323273 3.60776e-08 Final line search alpha, max atom move = 0.5 1.80388e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7874 | 8.7874 | 8.7874 | 0.0 | 86.26 Neigh | 0.3654 | 0.3654 | 0.3654 | 0.0 | 3.59 Comm | 0.22246 | 0.22246 | 0.22246 | 0.0 | 2.18 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0016117 | 0.0016117 | 0.0016117 | 0.0 | 0.02 Other | | 0.8104 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525402 -185.38903 -185.38903 9.6119825 -0.95306477 -21.714959 51.503971 -185.38903 0 525500 -185.38944 -185.38944 1.1908905 0.41266195 0.75639618 2.4036133 -185.38944 0 525600 -185.38944 -185.38944 0.70140791 0.081127205 -0.079890415 2.1029869 -185.38944 0 525700 -185.38945 -185.38945 -0.0097468049 0.15693927 0.1581819 -0.34436158 -185.38945 0 525800 -185.38945 -185.38945 0.0077375795 -0.069741333 0.1313254 -0.03837133 -185.38945 0 525900 -185.38945 -185.38945 -0.00043146548 0.0016188091 -0.0018075666 -0.0011056389 -185.38945 0 525914 -185.38945 -185.38945 -0.00095136241 -0.0022762421 -0.0005819973 4.1521744e-06 -185.38945 0 Loop time of 7.58783 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.389028309 -185.389450233 -185.389450233 Force two-norm initial, final = 0.236739 1.26549e-05 Force max component initial, final = 0.214848 9.49615e-06 Final line search alpha, max atom move = 1 9.49615e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2288 | 6.2288 | 6.2288 | 0.0 | 82.09 Neigh | 0.70966 | 0.70966 | 0.70966 | 0.0 | 9.35 Comm | 0.25154 | 0.25154 | 0.25154 | 0.0 | 3.32 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.01 Other | | 0.3966 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 242 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 : 525914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525914 -185.33505 -185.33505 14.402291 -59.127973 9.2501999 93.084648 -185.33505 0 526000 -185.33641 -185.33641 2.1240762 0.93280785 0.84233495 4.5970859 -185.33641 0 526100 -185.33646 -185.33646 1.3694502 -0.21754388 -0.25837351 4.5842681 -185.33646 0 526200 -185.33648 -185.33648 0.83744775 -0.27006447 0.063788915 2.7186188 -185.33648 0 526300 -185.33648 -185.33648 0.040913206 0.1733604 0.12240554 -0.17302632 -185.33648 0 526400 -185.33648 -185.33648 -0.0024413734 -0.0017907985 0.0048537924 -0.010387114 -185.33648 0 526500 -185.33648 -185.33648 -0.00014161606 7.4822334e-05 -0.00072944919 0.00022977868 -185.33648 0 526600 -185.33648 -185.33648 -6.0002898e-07 6.3158643e-05 -0.00018152741 0.00011656868 -185.33648 0 526620 -185.33648 -185.33648 -2.5450094e-07 -1.3995974e-06 3.4337373e-07 2.9272083e-07 -185.33648 0 Loop time of 11.4846 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.335045398 -185.33648434 -185.33648434 Force two-norm initial, final = 0.467989 8.5867e-08 Force max component initial, final = 0.388337 1.85131e-08 Final line search alpha, max atom move = 0.5 9.25657e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2783 | 8.2783 | 8.2783 | 0.0 | 72.08 Neigh | 2.2746 | 2.2746 | 2.2746 | 0.0 | 19.81 Comm | 0.40862 | 0.40862 | 0.40862 | 0.0 | 3.56 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0014844 | 0.0014844 | 0.0014844 | 0.0 | 0.01 Other | | 0.5214 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 532 Dangerous builds = 475 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526620 -185.28296 -185.28296 20.309166 -51.78482 18.342556 94.369761 -185.28296 0 526700 -185.28434 -185.28434 3.2086792 -3.4809844 4.0457495 9.0612725 -185.28434 0 526800 -185.28438 -185.28438 -0.12368843 0.35593604 0.36765086 -1.0946522 -185.28438 0 526900 -185.28439 -185.28439 -0.0065131836 -0.015310816 -0.025281847 0.021053112 -185.28439 0 527000 -185.28439 -185.28439 0.044245998 0.050543344 0.085307016 -0.0031123651 -185.28439 0 527100 -185.28439 -185.28439 -0.0010973468 -0.006142589 -0.0071465652 0.0099971138 -185.28439 0 527200 -185.28439 -185.28439 0.00075807693 0.002413381 0.0027210569 -0.0028602071 -185.28439 0 527300 -185.28439 -185.28439 0.03750034 0.035626971 0.053587 0.023287048 -185.28439 0 527400 -185.28439 -185.28439 -0.0022906637 0.00030000033 -0.0020253579 -0.0051466334 -185.28439 0 527500 -185.28439 -185.28439 -8.93481e-05 -0.00010738886 -7.3394469e-05 -8.7260971e-05 -185.28439 0 527600 -185.28439 -185.28439 -4.6999746e-08 -6.7932603e-08 -9.1089285e-08 1.802265e-08 -185.28439 0 527634 -185.28439 -185.28439 -4.2264066e-07 -3.5041577e-07 -4.7116773e-07 -4.4633849e-07 -185.28439 0 Loop time of 13.8216 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.282961606 -185.284393479 -185.284393479 Force two-norm initial, final = 0.462073 3.08303e-09 Force max component initial, final = 0.393755 1.96602e-09 Final line search alpha, max atom move = 1 1.96602e-09 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.781 | 11.781 | 11.781 | 0.0 | 85.24 Neigh | 0.95542 | 0.95542 | 0.95542 | 0.0 | 6.91 Comm | 0.26409 | 0.26409 | 0.26409 | 0.0 | 1.91 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.018416 | 0.018416 | 0.018416 | 0.0 | 0.13 Other | | 0.8018 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 218 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 : 527634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527634 -185.23522 -185.23522 26.973689 -37.475159 18.574817 99.821408 -185.23522 0 527700 -185.23653 -185.23653 7.144003 -0.33824352 13.099115 8.6711374 -185.23653 0 527800 -185.23659 -185.23659 0.15540757 0.13323315 -0.018461306 0.35145087 -185.23659 0 527900 -185.2366 -185.2366 0.063538765 0.064528146 0.054882976 0.071205174 -185.2366 0 528000 -185.2366 -185.2366 0.0081455065 0.0067516672 0.010930844 0.0067540078 -185.2366 0 528100 -185.2366 -185.2366 -0.00038508745 -0.00067473862 -5.267992e-05 -0.00042784381 -185.2366 0 528200 -185.2366 -185.2366 -1.6340901e-05 -2.3757322e-05 3.4391672e-06 -2.8704548e-05 -185.2366 0 528207 -185.2366 -185.2366 3.052114e-05 2.3230361e-05 5.2203726e-05 1.6129334e-05 -185.2366 0 Loop time of 7.88922 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.235217971 -185.236600427 -185.236600427 Force two-norm initial, final = 0.45755 2.49739e-07 Force max component initial, final = 0.416584 2.1789e-07 Final line search alpha, max atom move = 1 2.1789e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3718 | 6.3718 | 6.3718 | 0.0 | 80.77 Neigh | 0.69632 | 0.69632 | 0.69632 | 0.0 | 8.83 Comm | 0.21964 | 0.21964 | 0.21964 | 0.0 | 2.78 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.27 Other | | 0.5797 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 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 : 528207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528207 -185.19404 -185.19404 18.734455 -42.729001 15.446178 83.48619 -185.19404 0 528300 -185.19507 -185.19507 1.3424443 -0.2033951 6.8280274 -2.5972995 -185.19507 0 528400 -185.1951 -185.1951 0.18822928 0.14139652 -0.52319275 0.94648408 -185.1951 0 528500 -185.1951 -185.1951 0.074378971 0.11855432 0.0093331151 0.095249473 -185.1951 0 528600 -185.1951 -185.1951 -0.0096954301 -0.011483487 -0.01229411 -0.005308693 -185.1951 0 528700 -185.1951 -185.1951 0.0034132926 0.0027524151 0.0044780309 0.003009432 -185.1951 0 528782 -185.1951 -185.1951 1.6779244e-06 -6.5997865e-06 7.0388405e-06 4.5947191e-06 -185.1951 0 Loop time of 7.8844 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.194042371 -185.19510387 -185.19510387 Force two-norm initial, final = 0.401681 5.35197e-08 Force max component initial, final = 0.348502 2.93863e-08 Final line search alpha, max atom move = 1 2.93863e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2775 | 6.2775 | 6.2775 | 0.0 | 79.62 Neigh | 0.88365 | 0.88365 | 0.88365 | 0.0 | 11.21 Comm | 0.23569 | 0.23569 | 0.23569 | 0.0 | 2.99 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.27 Other | | 0.4658 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 149 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 : 528782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528782 -185.16134 -185.16134 7.5811838 -41.659911 5.412801 58.990662 -185.16134 0 528800 -185.16185 -185.16185 0.10914404 -1.0190785 -0.90204576 2.2485564 -185.16185 0 528900 -185.16191 -185.16191 0.32217441 0.52345396 0.37660588 0.066463377 -185.16191 0 529000 -185.16192 -185.16192 -0.32975438 -0.28611145 -0.11667782 -0.58647386 -185.16192 0 529100 -185.16192 -185.16192 0.0077030316 -0.054219614 -0.030844579 0.10817329 -185.16192 0 529200 -185.16192 -185.16192 0.011137298 0.01517899 0.028706868 -0.010473963 -185.16192 0 529300 -185.16192 -185.16192 0.022350908 0.075341152 0.014344967 -0.022633395 -185.16192 0 529400 -185.16192 -185.16192 0.00080800287 -0.0083670845 0.01573188 -0.0049407869 -185.16192 0 529500 -185.16192 -185.16192 0.00040084095 0.0055109627 -0.011240667 0.0069322274 -185.16192 0 529600 -185.16192 -185.16192 6.44387e-05 0.00037556254 -0.00047317985 0.00029093341 -185.16192 0 529646 -185.16192 -185.16192 1.8787686e-05 -8.719216e-05 0.00012257842 2.09768e-05 -185.16192 0 Loop time of 11.3772 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.161337518 -185.161919013 -185.161919013 Force two-norm initial, final = 0.306236 1.29657e-06 Force max component initial, final = 0.246308 5.11824e-07 Final line search alpha, max atom move = 1 5.11824e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6551 | 9.6551 | 9.6551 | 0.0 | 84.86 Neigh | 0.62939 | 0.62939 | 0.62939 | 0.0 | 5.53 Comm | 0.37194 | 0.37194 | 0.37194 | 0.0 | 3.27 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.02 Other | | 0.7186 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 529646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529646 -185.13796 -185.13796 18.341332 -26.175712 8.3018185 72.897888 -185.13796 0 529700 -185.1384 -185.1384 -0.18015887 -1.2354319 1.1611199 -0.4661646 -185.1384 0 529800 -185.13846 -185.13846 -1.7424462 -1.0282628 -1.2219633 -2.9771124 -185.13846 0 529900 -185.13846 -185.13846 -0.46591993 -0.4977188 -0.59819125 -0.30184975 -185.13846 0 530000 -185.13846 -185.13846 -0.011390819 -0.013955992 -0.012100464 -0.0081160001 -185.13846 0 530100 -185.13846 -185.13846 -0.0023385284 0.025375139 -0.0254079 -0.0069828245 -185.13846 0 530200 -185.13846 -185.13846 -0.00024214582 -0.00024170778 -0.0001866781 -0.00029805157 -185.13846 0 530235 -185.13846 -185.13846 4.0834254e-05 -0.0003141404 -0.00036424298 0.00080088614 -185.13846 0 Loop time of 8.09204 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.137956576 -185.138462734 -185.138462734 Force two-norm initial, final = 0.327537 3.90455e-06 Force max component initial, final = 0.304408 3.34409e-06 Final line search alpha, max atom move = 1 3.34409e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.794 | 6.794 | 6.794 | 0.0 | 83.96 Neigh | 0.64046 | 0.64046 | 0.64046 | 0.0 | 7.91 Comm | 0.17556 | 0.17556 | 0.17556 | 0.0 | 2.17 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021558 | 0.021558 | 0.021558 | 0.0 | 0.27 Other | | 0.4602 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 148 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 : 530235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530235 -185.12503 -185.12503 12.642434 -7.3685139 5.2278939 40.067921 -185.12503 0 530300 -185.12518 -185.12518 1.3119396 1.7556145 2.0028168 0.17738756 -185.12518 0 530400 -185.1252 -185.1252 1.5355511 1.5136205 0.72532413 2.3677088 -185.1252 0 530500 -185.1252 -185.1252 0.019550279 -0.0040147353 0.022987123 0.039678449 -185.1252 0 530600 -185.1252 -185.1252 0.45915663 0.17344841 0.73285094 0.47117056 -185.1252 0 530700 -185.1252 -185.1252 0.0049454798 0.0057424151 0.0027360972 0.0063579271 -185.1252 0 530800 -185.1252 -185.1252 -0.00046699925 -0.00077538973 -0.00029263943 -0.0003329686 -185.1252 0 Loop time of 7.95054 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.12502522 -185.125204997 -185.125204997 Force two-norm initial, final = 0.173158 4.13525e-06 Force max component initial, final = 0.167349 3.23903e-06 Final line search alpha, max atom move = 1 3.23903e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4481 | 6.4481 | 6.4481 | 0.0 | 81.10 Neigh | 0.79371 | 0.79371 | 0.79371 | 0.0 | 9.98 Comm | 0.18384 | 0.18384 | 0.18384 | 0.0 | 2.31 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.02 Other | | 0.5234 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 530800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530800 -185.12246 -185.12246 6.859927 3.8999792 5.5857314 11.09407 -185.12246 0 530900 -185.12247 -185.12247 0.13411673 -0.28826322 0.32909236 0.36152107 -185.12247 0 531000 -185.12247 -185.12247 0.042480123 0.033125686 0.13063562 -0.03632094 -185.12247 0 531100 -185.12247 -185.12247 0.016620502 0.047967095 0.00098800299 0.00090640769 -185.12247 0 531200 -185.12247 -185.12247 0.020501018 0.027572585 0.049425544 -0.015495074 -185.12247 0 531300 -185.12247 -185.12247 0.0096175345 0.0088121454 0.0099459183 0.01009454 -185.12247 0 531400 -185.12247 -185.12247 4.7741595e-05 -0.0001050136 6.2693288e-06 0.00024196905 -185.12247 0 531500 -185.12247 -185.12247 7.3425623e-05 5.8153375e-05 0.00018700537 -2.4881876e-05 -185.12247 0 531600 -185.12247 -185.12247 -2.1869693e-09 -1.0306551e-07 -1.044589e-07 2.009635e-07 -185.12247 0 531700 -185.12247 -185.12247 -5.2579912e-08 -9.7579219e-08 -2.0186925e-08 -3.9973592e-08 -185.12247 0 531800 -185.12247 -185.12247 -4.7961858e-09 -7.2045788e-09 -4.9962703e-09 -2.1877082e-09 -185.12247 0 531821 -185.12247 -185.12247 -9.4261747e-11 -9.8734231e-11 -1.952681e-11 -1.645242e-10 -185.12247 0 Loop time of 12.9906 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.122458512 -185.122474099 -185.122474099 Force two-norm initial, final = 0.0548911 1.6498e-12 Force max component initial, final = 0.0463414 6.8726e-13 Final line search alpha, max atom move = 1 6.8726e-13 Iterations, force evaluations = 1021 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.43 | 11.43 | 11.43 | 0.0 | 87.99 Neigh | 0.15115 | 0.15115 | 0.15115 | 0.0 | 1.16 Comm | 0.35449 | 0.35449 | 0.35449 | 0.0 | 2.73 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0021145 | 0.0021145 | 0.0021145 | 0.0 | 0.02 Other | | 1.052 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 42 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 : 531821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531821 -185.13046 -185.13046 -1.0150759 4.0848307 2.5676672 -9.6977256 -185.13046 0 531900 -185.13049 -185.13049 -0.070273161 -0.0091207513 0.052245331 -0.25394406 -185.13049 0 532000 -185.13049 -185.13049 0.17243292 0.1313221 0.16026891 0.22570775 -185.13049 0 532100 -185.13049 -185.13049 0.10107602 0.39940205 0.068550359 -0.16472435 -185.13049 0 532200 -185.13049 -185.13049 0.03316893 0.062722234 -0.19342461 0.23020917 -185.13049 0 532300 -185.13049 -185.13049 0.0026830519 -0.022860141 0.012871577 0.01803772 -185.13049 0 532400 -185.13049 -185.13049 0.0075160887 -0.033049451 0.05016406 0.0054336575 -185.13049 0 532449 -185.13049 -185.13049 -0.00073520735 -0.0033119345 2.9325671e-05 0.0010769868 -185.13049 0 Loop time of 8.03103 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 = -185.130461468 -185.130490341 -185.130490341 Force two-norm initial, final = 0.0465952 2.27555e-05 Force max component initial, final = 0.0405111 1.38349e-05 Final line search alpha, max atom move = 1 1.38349e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0853 | 7.0853 | 7.0853 | 0.0 | 88.22 Neigh | 0.16174 | 0.16174 | 0.16174 | 0.0 | 2.01 Comm | 0.14508 | 0.14508 | 0.14508 | 0.0 | 1.81 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.02 Other | | 0.6375 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532449 -185.14817 -185.14817 1.8101661 25.940634 -3.2908143 -17.219321 -185.14817 0 532500 -185.14828 -185.14828 0.18948158 0.29271886 0.70927252 -0.43354663 -185.14828 0 532600 -185.14829 -185.14829 0.17862779 0.32520843 0.21488913 -0.0042141777 -185.14829 0 532700 -185.14829 -185.14829 0.10389689 0.094413308 0.12255735 0.094720008 -185.14829 0 532800 -185.14829 -185.14829 0.074375722 0.070405431 0.073765758 0.078955979 -185.14829 0 532900 -185.14829 -185.14829 0.0047996662 -0.047343512 0.00030645175 0.061436059 -185.14829 0 533000 -185.14829 -185.14829 0.0039993286 0.0049739893 0.0027830089 0.0042409877 -185.14829 0 533100 -185.14829 -185.14829 4.0215515e-05 6.1762601e-05 0.00029083797 -0.00023195403 -185.14829 0 533199 -185.14829 -185.14829 1.7781863e-06 -2.5370834e-06 -6.5600178e-07 8.527644e-06 -185.14829 0 Loop time of 9.55183 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.148169685 -185.148288007 -185.148288007 Force two-norm initial, final = 0.132904 7.4012e-08 Force max component initial, final = 0.108363 3.5625e-08 Final line search alpha, max atom move = 0.5 1.78125e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4523 | 8.4523 | 8.4523 | 0.0 | 88.49 Neigh | 0.18085 | 0.18085 | 0.18085 | 0.0 | 1.89 Comm | 0.19675 | 0.19675 | 0.19675 | 0.0 | 2.06 Output | 0.020704 | 0.020704 | 0.020704 | 0.0 | 0.22 Modify | 0.021935 | 0.021935 | 0.021935 | 0.0 | 0.23 Other | | 0.6793 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533199 -185.17525 -185.17525 -7.482355 31.871945 -4.9697324 -49.349277 -185.17525 0 533200 -185.17529 -185.17529 6.098329 7.9830483 0.56948913 9.7424496 -185.17529 0 533300 -185.17563 -185.17563 0.57887884 0.79677386 0.82618179 0.11368086 -185.17563 0 533400 -185.17564 -185.17564 0.083858416 -0.11094822 0.11148369 0.25103978 -185.17564 0 533500 -185.17564 -185.17564 0.19215506 0.28079466 0.079542322 0.21612818 -185.17564 0 533600 -185.17564 -185.17564 -0.0022755155 0.014078389 -0.0098913132 -0.011013622 -185.17564 0 533686 -185.17564 -185.17564 -0.0031858002 -0.0057789834 -0.0069517287 0.0031733115 -185.17564 0 Loop time of 6.67422 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.175254688 -185.175636583 -185.175636583 Force two-norm initial, final = 0.249271 4.30479e-05 Force max component initial, final = 0.206149 2.90391e-05 Final line search alpha, max atom move = 1 2.90391e-05 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4961 | 5.4961 | 5.4961 | 0.0 | 82.35 Neigh | 0.59146 | 0.59146 | 0.59146 | 0.0 | 8.86 Comm | 0.11583 | 0.11583 | 0.11583 | 0.0 | 1.74 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.01 Other | | 0.4697 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 126 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 : 533686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533686 -185.21072 -185.21072 -10.207822 33.323532 -8.7847592 -55.162238 -185.21072 0 533700 -185.21131 -185.21131 4.8217855 -2.0915564 -4.2064191 20.763332 -185.21131 0 533800 -185.21142 -185.21142 -3.0876645 -4.2108199 -2.716097 -2.3360766 -185.21142 0 533900 -185.21147 -185.21147 -0.16467276 -0.19645806 -0.13191886 -0.16564136 -185.21147 0 534000 -185.21148 -185.21148 0.22705508 -0.1975965 0.52966423 0.34909751 -185.21148 0 534100 -185.21149 -185.21149 0.0009334763 -0.0055105684 -0.0053786693 0.013689667 -185.21149 0 534200 -185.21149 -185.21149 0.01044714 0.0057530991 0.039141527 -0.013553207 -185.21149 0 534300 -185.21149 -185.21149 0.0095537582 0.010723975 0.008059608 0.0098776913 -185.21149 0 534400 -185.21149 -185.21149 0.0006063762 0.0036914226 -0.0022500313 0.00037773731 -185.21149 0 534500 -185.21149 -185.21149 -5.9503567e-05 -0.00014047704 0.0002529857 -0.00029101936 -185.21149 0 534600 -185.21149 -185.21149 1.4085472e-05 2.8182601e-05 1.2363325e-06 1.2837482e-05 -185.21149 0 534700 -185.21149 -185.21149 6.9542239e-06 -1.3754777e-06 3.2647905e-06 1.8973359e-05 -185.21149 0 534719 -185.21149 -185.21149 -5.7095915e-07 -6.6633805e-07 -5.1390308e-07 -5.3263634e-07 -185.21149 0 Loop time of 14.0638 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.210723286 -185.211486141 -185.211486141 Force two-norm initial, final = 0.276378 4.66596e-09 Force max component initial, final = 0.230412 2.78229e-09 Final line search alpha, max atom move = 1 2.78229e-09 Iterations, force evaluations = 1033 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.67 | 11.67 | 11.67 | 0.0 | 82.98 Neigh | 1.1399 | 1.1399 | 1.1399 | 0.0 | 8.10 Comm | 0.42538 | 0.42538 | 0.42538 | 0.0 | 3.02 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.022498 | 0.022498 | 0.022498 | 0.0 | 0.16 Other | | 0.8054 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 228 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 : 534719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534719 -185.25413 -185.25413 -25.064466 36.793601 -19.109241 -92.877757 -185.25413 0 534800 -185.25526 -185.25526 2.3924577 -0.20909915 -0.3410744 7.7275466 -185.25526 0 534900 -185.2553 -185.2553 0.55157481 0.091361483 0.1457238 1.4176391 -185.2553 0 535000 -185.25531 -185.25531 1.1913943 1.3417795 1.3253266 0.90707683 -185.25531 0 535100 -185.25531 -185.25531 0.092355433 0.040091442 0.11958771 0.11738715 -185.25531 0 535200 -185.25531 -185.25531 0.045131472 0.13672333 0.071377925 -0.072706833 -185.25531 0 535300 -185.25531 -185.25531 0.08487591 0.11204001 0.07411535 0.06847237 -185.25531 0 535400 -185.25531 -185.25531 0.0012645491 -0.0021252614 -0.001420577 0.0073394857 -185.25531 0 535500 -185.25531 -185.25531 0.0069772858 0.0029504231 0.01510796 0.0028734742 -185.25531 0 535600 -185.25531 -185.25531 1.3754836e-05 -4.7161341e-05 -8.5080026e-05 0.00017350587 -185.25531 0 535622 -185.25531 -185.25531 -4.0840967e-07 3.1193856e-07 -3.8565247e-06 2.3193571e-06 -185.25531 0 Loop time of 12.4506 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.254134655 -185.255306512 -185.255306512 Force two-norm initial, final = 0.429409 1.34229e-07 Force max component initial, final = 0.38787 3.3464e-08 Final line search alpha, max atom move = 0.5 1.6732e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.098 | 10.098 | 10.098 | 0.0 | 81.11 Neigh | 1.1861 | 1.1861 | 1.1861 | 0.0 | 9.53 Comm | 0.52045 | 0.52045 | 0.52045 | 0.0 | 4.18 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 0.02 Other | | 0.6434 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 231 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 : 535622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535622 -185.30313 -185.30313 -36.884389 37.174318 -24.939672 -122.88782 -185.30313 0 535700 -185.3048 -185.3048 -3.9272579 -5.6345966 -9.9806376 3.8334605 -185.3048 0 535800 -185.30489 -185.30489 0.059878132 -0.035055794 -0.012491731 0.22718192 -185.30489 0 535900 -185.3049 -185.3049 0.14024751 0.57845353 0.25841746 -0.41612847 -185.3049 0 536000 -185.3049 -185.3049 -0.023478425 0.0050966345 -0.059078677 -0.016453231 -185.3049 0 536100 -185.3049 -185.3049 -0.0055522494 -0.0010279733 -0.038766799 0.023138024 -185.3049 0 536200 -185.3049 -185.3049 -0.00031118743 -0.00029270084 -0.00021162174 -0.00042923972 -185.3049 0 536300 -185.3049 -185.3049 -9.6321782e-05 0.00013920518 -0.00040897646 -1.9194062e-05 -185.3049 0 536368 -185.3049 -185.3049 1.3006242e-05 -2.9429599e-06 4.4375532e-06 3.7524131e-05 -185.3049 0 Loop time of 10.4268 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.303131246 -185.304900668 -185.304900668 Force two-norm initial, final = 0.55093 1.59082e-07 Force max component initial, final = 0.51307 1.56682e-07 Final line search alpha, max atom move = 1 1.56682e-07 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.391 | 8.391 | 8.391 | 0.0 | 80.47 Neigh | 1.0664 | 1.0664 | 1.0664 | 0.0 | 10.23 Comm | 0.2784 | 0.2784 | 0.2784 | 0.0 | 2.67 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.01 Other | | 0.6893 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 212 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 : 536368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536368 -185.35599 -185.35599 -21.717191 43.391242 -14.098613 -94.444204 -185.35599 0 536400 -185.35727 -185.35727 -5.2709049 -2.0306272 -4.7952209 -8.9868665 -185.35727 0 536500 -185.35742 -185.35742 1.570082 0.31042416 0.5556074 3.8442146 -185.35742 0 536600 -185.35744 -185.35744 -0.16089754 1.1048174 0.95432449 -2.5418345 -185.35744 0 536700 -185.35744 -185.35744 0.041565525 -0.14774692 -0.079268793 0.35171229 -185.35744 0 536800 -185.35744 -185.35744 -0.0036000207 0.076112729 2.2904856e-05 -0.086935696 -185.35744 0 536900 -185.35744 -185.35744 0.00011350995 0.00020938072 0.00058186419 -0.00045071506 -185.35744 0 537000 -185.35744 -185.35744 1.2387751e-05 4.3548984e-05 0.00010221448 -0.00010860022 -185.35744 0 537100 -185.35744 -185.35744 4.273978e-06 -9.0613741e-06 -5.7953218e-06 2.767863e-05 -185.35744 0 537133 -185.35744 -185.35744 -9.5971741e-06 -2.9381307e-05 -8.085921e-06 8.6757062e-06 -185.35744 0 Loop time of 10.963 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 = -185.355994129 -185.357441441 -185.357441441 Force two-norm initial, final = 0.443913 1.35474e-07 Force max component initial, final = 0.394176 1.22568e-07 Final line search alpha, max atom move = 1 1.22568e-07 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8346 | 8.8346 | 8.8346 | 0.0 | 80.59 Neigh | 1.0781 | 1.0781 | 1.0781 | 0.0 | 9.83 Comm | 0.3566 | 0.3566 | 0.3566 | 0.0 | 3.25 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.01 Other | | 0.6919 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 273 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537133 -185.40779 -185.40779 -21.214408 46.457489 -9.25669 -100.84402 -185.40779 0 537200 -185.40927 -185.40927 -1.530588 -1.0115195 -1.1708155 -2.409429 -185.40927 0 537300 -185.40933 -185.40933 3.4418024 3.7044918 5.447825 1.1730905 -185.40933 0 537400 -185.40936 -185.40936 -0.75282242 -0.064095016 -0.11657353 -2.0777987 -185.40936 0 537500 -185.40936 -185.40936 0.1434787 0.22887994 0.20303903 -0.001482871 -185.40936 0 537600 -185.40936 -185.40936 0.0052133124 0.097371783 -0.091561144 0.0098292979 -185.40936 0 537700 -185.40936 -185.40936 0.019846401 0.053863281 0.037391298 -0.031715377 -185.40936 0 537800 -185.40936 -185.40936 0.00028302369 0.00015292948 2.4630492e-05 0.00067151111 -185.40936 0 537809 -185.40936 -185.40936 -0.0026715737 -0.0068638702 -0.00087920951 -0.00027164134 -185.40936 0 Loop time of 10.1035 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.407791846 -185.409360293 -185.409360293 Force two-norm initial, final = 0.470662 2.91433e-05 Force max component initial, final = 0.420796 2.86263e-05 Final line search alpha, max atom move = 1 2.86263e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7964 | 7.7964 | 7.7964 | 0.0 | 77.17 Neigh | 1.4378 | 1.4378 | 1.4378 | 0.0 | 14.23 Comm | 0.3517 | 0.3517 | 0.3517 | 0.0 | 3.48 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.021858 | 0.021858 | 0.021858 | 0.0 | 0.22 Other | | 0.4954 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22461 ave 22461 max 22461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22461 Ave neighs/atom = 193.629 Neighbor list builds = 330 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537809 -185.45607 -185.45607 -11.751048 50.187172 -2.3250467 -83.115269 -185.45607 0 537900 -185.45719 -185.45719 -2.2678417 -3.1611743 -3.3545586 -0.28779208 -185.45719 0 538000 -185.45724 -185.45724 -1.3256236 -2.6332332 -2.5079318 1.1642943 -185.45724 0 538100 -185.45725 -185.45725 -0.83890757 -1.6064183 -1.7053557 0.79505131 -185.45725 0 538200 -185.45726 -185.45726 0.12891044 0.24734317 0.25186372 -0.11247557 -185.45726 0 538300 -185.45726 -185.45726 0.04867741 -0.023938729 -0.026845792 0.19681675 -185.45726 0 538400 -185.45726 -185.45726 0.087252212 -0.0034495822 -0.006536706 0.27174292 -185.45726 0 538500 -185.45726 -185.45726 0.082650673 0.0076097282 0.004871531 0.23547076 -185.45726 0 538600 -185.45726 -185.45726 0.0058927708 0.038105135 -0.038442254 0.018015432 -185.45726 0 538603 -185.45726 -185.45726 0.0053035578 0.012126892 0.005436227 -0.0016524451 -185.45726 0 Loop time of 12.0581 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 = -185.456073715 -185.457258981 -185.457258981 Force two-norm initial, final = 0.410471 6.09535e-05 Force max component initial, final = 0.34674 5.05694e-05 Final line search alpha, max atom move = 1 5.05694e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7413 | 8.7413 | 8.7413 | 0.0 | 72.49 Neigh | 2.1406 | 2.1406 | 2.1406 | 0.0 | 17.75 Comm | 0.47066 | 0.47066 | 0.47066 | 0.0 | 3.90 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0016179 | 0.0016179 | 0.0016179 | 0.0 | 0.01 Other | | 0.7036 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 422 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538603 -185.49666 -185.49666 -19.408986 32.386675 -6.1426936 -84.470938 -185.49666 0 538700 -185.49762 -185.49762 2.0826181 3.3691134 -1.6282139 4.5069548 -185.49762 0 538800 -185.49767 -185.49767 -2.38457 -1.8909761 -1.8641362 -3.3985976 -185.49767 0 538900 -185.49767 -185.49767 -0.12041275 -0.47536595 -0.43284262 0.5469703 -185.49767 0 539000 -185.49768 -185.49768 -0.028524939 -0.088567464 -0.030142417 0.033135065 -185.49768 0 539100 -185.49768 -185.49768 -0.010515199 -0.032273711 0.20643259 -0.20570447 -185.49768 0 539200 -185.49768 -185.49768 -0.0061061613 -0.0088258837 -0.0063251128 -0.0031674872 -185.49768 0 539300 -185.49768 -185.49768 -0.0067157831 -0.0016069273 -0.026318276 0.0077778535 -185.49768 0 539351 -185.49768 -185.49768 0.00010500604 0.0002026606 -0.00012473029 0.00023708779 -185.49768 0 Loop time of 10.1234 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.496657134 -185.497675273 -185.497675273 Force two-norm initial, final = 0.382553 3.33251e-06 Force max component initial, final = 0.352354 9.89124e-07 Final line search alpha, max atom move = 1 9.89124e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7615 | 8.7615 | 8.7615 | 0.0 | 86.55 Neigh | 0.45426 | 0.45426 | 0.45426 | 0.0 | 4.49 Comm | 0.23676 | 0.23676 | 0.23676 | 0.0 | 2.34 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 0.02 Other | | 0.669 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 539351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539351 -185.52578 -185.52578 -9.3726044 23.868623 -1.6586335 -50.327802 -185.52578 0 539400 -185.52618 -185.52618 -1.1301694 -2.4882097 -1.1041727 0.20187401 -185.52618 0 539500 -185.52622 -185.52622 0.29212372 -0.27657132 1.6532065 -0.50026398 -185.52622 0 539600 -185.52623 -185.52623 -0.017508237 0.016434091 -0.19428958 0.12533077 -185.52623 0 539700 -185.52623 -185.52623 -0.042707978 -0.14128268 -0.052653145 0.065811888 -185.52623 0 539800 -185.52623 -185.52623 2.2743261e-06 -0.00090192735 0.0010491997 -0.0001404494 -185.52623 0 539900 -185.52623 -185.52623 -3.9387636e-06 -7.2036988e-06 -2.9168301e-06 -1.6957619e-06 -185.52623 0 540000 -185.52623 -185.52623 3.8793619e-08 4.1895721e-08 3.6900569e-08 3.7584567e-08 -185.52623 0 540070 -185.52623 -185.52623 -2.6772639e-09 4.9173426e-08 -1.6656895e-08 -4.0548323e-08 -185.52623 0 Loop time of 9.64769 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 = -185.525780213 -185.52622627 -185.52622627 Force two-norm initial, final = 0.235885 2.7496e-10 Force max component initial, final = 0.209895 2.05028e-10 Final line search alpha, max atom move = 1 2.05028e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5492 | 8.5492 | 8.5492 | 0.0 | 88.61 Neigh | 0.27577 | 0.27577 | 0.27577 | 0.0 | 2.86 Comm | 0.28293 | 0.28293 | 0.28293 | 0.0 | 2.93 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.02 Other | | 0.5381 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 540070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540070 -185.54008 -185.54008 -4.4980839 9.7182807 2.2106933 -25.423226 -185.54008 0 540100 -185.54019 -185.54019 1.877121 -2.1283644 3.5976731 4.1620545 -185.54019 0 540200 -185.5402 -185.5402 -0.60885275 -1.0634028 -0.85575417 0.092598721 -185.5402 0 540300 -185.5402 -185.5402 0.044295514 -0.14564112 0.11311412 0.16541354 -185.5402 0 540400 -185.5402 -185.5402 -0.032082384 -0.011679061 -0.098252886 0.013684795 -185.5402 0 540500 -185.5402 -185.5402 -0.0012299497 0.019821167 -0.045171101 0.021660085 -185.5402 0 540600 -185.5402 -185.5402 0.00029185294 0.00012709562 0.00051469309 0.00023377011 -185.5402 0 540679 -185.5402 -185.5402 1.0687758e-05 1.6309698e-05 6.4167705e-06 9.3368058e-06 -185.5402 0 Loop time of 7.93267 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.540084227 -185.540204628 -185.540204628 Force two-norm initial, final = 0.115809 8.29089e-08 Force max component initial, final = 0.10602 6.8007e-08 Final line search alpha, max atom move = 1 6.8007e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8067 | 6.8067 | 6.8067 | 0.0 | 85.81 Neigh | 0.31136 | 0.31136 | 0.31136 | 0.0 | 3.93 Comm | 0.21566 | 0.21566 | 0.21566 | 0.0 | 2.72 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.02 Other | | 0.5974 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 60 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 : 540679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540679 -185.53843 -185.53843 4.8223659 -0.12997164 8.6917244 5.905345 -185.53843 0 540700 -185.53844 -185.53844 2.0405868 0.11771187 2.733017 3.2710314 -185.53844 0 540800 -185.53845 -185.53845 0.0028592193 -0.072394747 -0.032658435 0.11363084 -185.53845 0 540900 -185.53845 -185.53845 -0.072106522 0.020308303 -0.038183737 -0.19844413 -185.53845 0 541000 -185.53845 -185.53845 0.0079419684 0.0040966271 0.01126339 0.0084658881 -185.53845 0 541100 -185.53845 -185.53845 5.8426344e-06 1.5744811e-05 5.8675978e-05 -5.6892886e-05 -185.53845 0 541200 -185.53845 -185.53845 1.8004089e-08 8.2341759e-08 7.1259236e-08 -9.9588729e-08 -185.53845 0 541264 -185.53845 -185.53845 6.4625583e-09 3.1991101e-09 1.8674121e-09 1.4321153e-08 -185.53845 0 Loop time of 7.53959 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.538425555 -185.53844818 -185.53844818 Force two-norm initial, final = 0.0445005 8.62542e-11 Force max component initial, final = 0.0362447 5.97209e-11 Final line search alpha, max atom move = 1 5.97209e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.52 | 6.52 | 6.52 | 0.0 | 86.48 Neigh | 0.13778 | 0.13778 | 0.13778 | 0.0 | 1.83 Comm | 0.26966 | 0.26966 | 0.26966 | 0.0 | 3.58 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.017548 | 0.017548 | 0.017548 | 0.0 | 0.23 Other | | 0.5944 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541264 -185.52155 -185.52155 5.7430118 -18.832717 7.7589055 28.302846 -185.52155 0 541300 -185.52168 -185.52168 0.25229836 0.25782885 -0.39770212 0.89676836 -185.52168 0 541400 -185.5217 -185.5217 -0.374975 -0.43939583 -0.24989041 -0.43563877 -185.5217 0 541500 -185.5217 -185.5217 0.027420065 0.019955362 0.019461865 0.042842968 -185.5217 0 541600 -185.5217 -185.5217 0.0078341188 0.016906977 0.0073242157 -0.00072883624 -185.5217 0 541700 -185.5217 -185.5217 -0.00012614216 -0.00085159497 -0.0015034062 0.0019765747 -185.5217 0 541717 -185.5217 -185.5217 0.0003007174 0.00078074328 0.0014057972 -0.0012843883 -185.5217 0 Loop time of 6.03223 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.521549031 -185.521698597 -185.521698597 Force two-norm initial, final = 0.147338 8.60874e-06 Force max component initial, final = 0.118028 5.86235e-06 Final line search alpha, max atom move = 1 5.86235e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9802 | 4.9802 | 4.9802 | 0.0 | 82.56 Neigh | 0.3907 | 0.3907 | 0.3907 | 0.0 | 6.48 Comm | 0.22029 | 0.22029 | 0.22029 | 0.0 | 3.65 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.021304 | 0.021304 | 0.021304 | 0.0 | 0.35 Other | | 0.4195 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 68 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 : 541717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541717 -185.49184 -185.49184 1.8133255 -44.480199 3.465422 46.454754 -185.49184 0 541800 -185.49226 -185.49226 2.2469556 2.2442205 1.6013777 2.8952685 -185.49226 0 541900 -185.49227 -185.49227 0.55296968 0.68748094 0.68346563 0.28796248 -185.49227 0 542000 -185.49227 -185.49227 0.040713353 0.036936237 -0.03239996 0.11760378 -185.49227 0 542100 -185.49227 -185.49227 -0.027818776 -0.04968137 -0.037267051 0.0034920917 -185.49227 0 542200 -185.49227 -185.49227 -5.0164542e-05 -4.7712831e-05 -8.0117309e-05 -2.2663484e-05 -185.49227 0 542300 -185.49227 -185.49227 1.5452312e-07 -5.0136584e-07 3.3084271e-08 9.3185091e-07 -185.49227 0 542400 -185.49227 -185.49227 2.2233931e-08 1.2863511e-08 2.7475303e-08 2.6362979e-08 -185.49227 0 542500 -185.49227 -185.49227 -1.2902128e-10 1.8715313e-10 -6.8652377e-11 -5.055646e-10 -185.49227 0 542503 -185.49227 -185.49227 -1.3708747e-09 -4.3489194e-09 3.2202862e-09 -2.9839909e-09 -185.49227 0 Loop time of 10.4721 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.491838248 -185.492273864 -185.492273864 Force two-norm initial, final = 0.271715 2.58524e-11 Force max component initial, final = 0.193735 1.81419e-11 Final line search alpha, max atom move = 1 1.81419e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8371 | 8.8371 | 8.8371 | 0.0 | 84.39 Neigh | 0.55362 | 0.55362 | 0.55362 | 0.0 | 5.29 Comm | 0.33135 | 0.33135 | 0.33135 | 0.0 | 3.16 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.017929 | 0.017929 | 0.017929 | 0.0 | 0.17 Other | | 0.7318 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542503 -185.45225 -185.45225 13.334976 -44.665122 14.487622 70.182429 -185.45225 0 542600 -185.45309 -185.45309 -3.7342897 1.9497467 -6.6877289 -6.464887 -185.45309 0 542700 -185.4531 -185.4531 0.016192646 0.044169126 0.04154661 -0.037137798 -185.4531 0 542800 -185.4531 -185.4531 -0.057143783 -0.087960818 0.0080387811 -0.091509313 -185.4531 0 542900 -185.4531 -185.4531 -0.0009451325 -0.0044886334 -0.0031877139 0.0048409498 -185.4531 0 543000 -185.4531 -185.4531 -0.0001715122 -0.00036125737 -0.00024153637 8.8257141e-05 -185.4531 0 543100 -185.4531 -185.4531 -3.3244683e-05 0.00011470699 0.00012138536 -0.0003358264 -185.4531 0 543200 -185.4531 -185.4531 -1.3689336e-06 -1.0892857e-05 -4.8256955e-06 1.1611751e-05 -185.4531 0 543209 -185.4531 -185.4531 -6.1901996e-09 -2.0369635e-07 2.1418254e-07 -2.9056791e-08 -185.4531 0 Loop time of 9.50936 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.452253783 -185.453100944 -185.453100944 Force two-norm initial, final = 0.356744 2.13798e-08 Force max component initial, final = 0.292695 4.47074e-09 Final line search alpha, max atom move = 0.5 2.23537e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1281 | 8.1281 | 8.1281 | 0.0 | 85.48 Neigh | 0.52899 | 0.52899 | 0.52899 | 0.0 | 5.56 Comm | 0.20088 | 0.20088 | 0.20088 | 0.0 | 2.11 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.021859 | 0.021859 | 0.021859 | 0.0 | 0.23 Other | | 0.6292 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 130 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 : 543209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543209 -185.40657 -185.40657 13.62744 -57.177718 19.52998 78.530057 -185.40657 0 543300 -185.40767 -185.40767 3.9568259 2.110424 1.69275 8.0673037 -185.40767 0 543400 -185.4077 -185.4077 2.2611235 1.1127243 1.6494276 4.0212185 -185.4077 0 543500 -185.40771 -185.40771 0.44291707 0.26679191 0.11017248 0.95178683 -185.40771 0 543600 -185.40771 -185.40771 0.0014660141 -0.077422986 0.015602005 0.066219023 -185.40771 0 543700 -185.40771 -185.40771 6.8346125e-05 -0.017551365 0.028670015 -0.010913611 -185.40771 0 543800 -185.40771 -185.40771 0.0084348415 0.00018994424 0.016804517 0.0083100637 -185.40771 0 543900 -185.40771 -185.40771 -0.0012869383 -0.0044704751 -0.00030043496 0.00091009513 -185.40771 0 544000 -185.40771 -185.40771 -0.0014644148 0.00074297352 0.00027646739 -0.0054126853 -185.40771 0 544100 -185.40771 -185.40771 -4.7500482e-06 -0.00024396316 0.00012700292 0.00010271009 -185.40771 0 544185 -185.40771 -185.40771 -2.5474977e-05 -2.5567366e-05 -4.8053758e-05 -2.803807e-06 -185.40771 0 Loop time of 13.8523 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.406566513 -185.407708267 -185.407708267 Force two-norm initial, final = 0.418459 2.5722e-07 Force max component initial, final = 0.327549 2.00424e-07 Final line search alpha, max atom move = 1 2.00424e-07 Iterations, force evaluations = 976 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.395 | 11.395 | 11.395 | 0.0 | 82.26 Neigh | 1.1835 | 1.1835 | 1.1835 | 0.0 | 8.54 Comm | 0.46113 | 0.46113 | 0.46113 | 0.0 | 3.33 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 0.01 Other | | 0.8104 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 318 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544185 -185.35904 -185.35904 18.458896 -59.341958 27.063289 87.655356 -185.35904 0 544200 -185.36004 -185.36004 -3.718266 -4.1002013 -1.5926582 -5.4619386 -185.36004 0 544300 -185.36026 -185.36026 -0.63901876 -0.8079164 -0.81981796 -0.28932192 -185.36026 0 544400 -185.36029 -185.36029 -1.3096311 -1.0320639 -0.83942931 -2.0574 -185.36029 0 544500 -185.36029 -185.36029 -1.0795005 -0.63629432 -0.84277969 -1.7594274 -185.36029 0 544600 -185.36029 -185.36029 -0.02866892 -0.0079730975 0.019662195 -0.097695858 -185.36029 0 544700 -185.36029 -185.36029 -0.055786021 0.0090521736 -0.041328266 -0.13508197 -185.36029 0 544800 -185.36029 -185.36029 -0.016028353 -0.016118253 -0.029136024 -0.002830783 -185.36029 0 544900 -185.36029 -185.36029 -8.5142759e-05 -0.00010282843 -0.00027863608 0.00012603623 -185.36029 0 544925 -185.36029 -185.36029 0.0037324969 0.004970141 0.005219686 0.0010076636 -185.36029 0 Loop time of 10.8948 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.359039673 -185.360294267 -185.360294267 Force two-norm initial, final = 0.461118 3.07586e-05 Force max component initial, final = 0.365671 2.17743e-05 Final line search alpha, max atom move = 1 2.17743e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4802 | 8.4802 | 8.4802 | 0.0 | 77.84 Neigh | 1.4914 | 1.4914 | 1.4914 | 0.0 | 13.69 Comm | 0.28148 | 0.28148 | 0.28148 | 0.0 | 2.58 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.01 Other | | 0.6398 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 326 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544925 -185.31286 -185.31286 14.122547 -47.77641 8.0990392 82.045013 -185.31286 0 545000 -185.31399 -185.31399 0.30080271 -0.16587896 -0.22108348 1.2893706 -185.31399 0 545100 -185.31402 -185.31402 -0.037743211 -0.032694498 -0.010546366 -0.069988769 -185.31402 0 545200 -185.31402 -185.31402 -0.012548647 0.030719546 -0.017551913 -0.050813574 -185.31402 0 545300 -185.31402 -185.31402 -0.0013812676 -0.0030557265 -0.00037874996 -0.00070932634 -185.31402 0 545400 -185.31402 -185.31402 -0.0035997743 -0.0018843779 -0.0029283857 -0.0059865593 -185.31402 0 545491 -185.31402 -185.31402 -8.7661932e-05 -0.00020065347 8.3440694e-05 -0.00014577302 -185.31402 0 Loop time of 7.71436 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 = -185.312858802 -185.314015808 -185.314015808 Force two-norm initial, final = 0.403242 1.10793e-06 Force max component initial, final = 0.342326 8.37574e-07 Final line search alpha, max atom move = 1 8.37574e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0951 | 6.0951 | 6.0951 | 0.0 | 79.01 Neigh | 0.82362 | 0.82362 | 0.82362 | 0.0 | 10.68 Comm | 0.23456 | 0.23456 | 0.23456 | 0.0 | 3.04 Output | 0.020524 | 0.020524 | 0.020524 | 0.0 | 0.27 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.02 Other | | 0.5394 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 126 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 : 545491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545491 -185.27086 -185.27086 16.829994 -36.214769 7.2311913 79.47356 -185.27086 0 545500 -185.27156 -185.27156 8.7838195 17.788096 34.849876 -26.286514 -185.27156 0 545600 -185.27181 -185.27181 -1.3059969 -2.0710946 -2.0532954 0.20639946 -185.27181 0 545700 -185.27183 -185.27183 -1.322389 -2.649153 -2.472516 1.1545019 -185.27183 0 545800 -185.27184 -185.27184 -0.44936926 -0.7723744 -0.75713782 0.18140444 -185.27184 0 545900 -185.27184 -185.27184 0.47741157 0.38959542 0.36067273 0.68196657 -185.27184 0 546000 -185.27184 -185.27184 0.0044718773 0.0030601524 0.0092259083 0.0011295711 -185.27184 0 546100 -185.27184 -185.27184 0.023654101 0.018099998 0.017929022 0.034933284 -185.27184 0 546200 -185.27184 -185.27184 0.0083579831 0.0049454797 0.0070902535 0.013038216 -185.27184 0 546300 -185.27184 -185.27184 -0.0031219953 -0.00047599086 -0.0013156674 -0.0075743277 -185.27184 0 546400 -185.27184 -185.27184 -3.1347776e-05 -5.2290811e-05 -5.3219762e-05 1.1467246e-05 -185.27184 0 546500 -185.27184 -185.27184 -1.9890143e-08 -7.0740006e-08 1.5886319e-08 -4.816743e-09 -185.27184 0 546600 -185.27184 -185.27184 7.2058172e-09 4.9005656e-09 1.4788671e-08 1.928215e-09 -185.27184 0 546661 -185.27184 -185.27184 -2.0171687e-10 -1.7710071e-10 -1.2044877e-09 7.764378e-10 -185.27184 0 Loop time of 16.5288 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 = -185.270864695 -185.271844203 -185.271844203 Force two-norm initial, final = 0.370971 9.17893e-12 Force max component initial, final = 0.331655 5.02702e-12 Final line search alpha, max atom move = 1 5.02702e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.512 | 13.512 | 13.512 | 0.0 | 81.75 Neigh | 1.5988 | 1.5988 | 1.5988 | 0.0 | 9.67 Comm | 0.49891 | 0.49891 | 0.49891 | 0.0 | 3.02 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 0.01 Other | | 0.9167 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 374 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546661 -185.23541 -185.23541 4.4621991 -40.604759 -4.5820197 58.573376 -185.23541 0 546700 -185.23599 -185.23599 -3.0389544 -2.673918 -2.4134081 -4.0295372 -185.23599 0 546800 -185.23603 -185.23603 -3.532696 -2.3796409 -2.5685316 -5.6499155 -185.23603 0 546900 -185.23605 -185.23605 -1.5999636 -1.0747983 -1.0785493 -2.6465432 -185.23605 0 547000 -185.23606 -185.23606 -0.81634182 -0.46563977 -0.53404795 -1.4493377 -185.23606 0 547100 -185.23607 -185.23607 0.047602752 0.14298855 0.1142658 -0.11444609 -185.23607 0 547200 -185.23607 -185.23607 -0.12582139 -0.093018853 -0.076197087 -0.20824824 -185.23607 0 547300 -185.23607 -185.23607 0.050837769 0.031738741 0.027977073 0.092797492 -185.23607 0 547400 -185.23607 -185.23607 -0.018760696 -0.016009372 -0.026359636 -0.01391308 -185.23607 0 547500 -185.23607 -185.23607 -0.00027614496 -0.0054032986 0.0014554709 0.0031193928 -185.23607 0 547600 -185.23607 -185.23607 -0.00029659664 0.00037455571 -0.00046293881 -0.00080140681 -185.23607 0 547638 -185.23607 -185.23607 5.6485803e-05 -0.00012228981 0.00011482217 0.00017692505 -185.23607 0 Loop time of 14.387 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.235412395 -185.236066008 -185.236066008 Force two-norm initial, final = 0.302393 1.02829e-06 Force max component initial, final = 0.244484 7.38383e-07 Final line search alpha, max atom move = 1 7.38383e-07 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.688 | 10.688 | 10.688 | 0.0 | 74.29 Neigh | 2.2163 | 2.2163 | 2.2163 | 0.0 | 15.40 Comm | 0.44434 | 0.44434 | 0.44434 | 0.0 | 3.09 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.02241 | 0.02241 | 0.02241 | 0.0 | 0.16 Other | | 1.016 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 418 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547638 -185.20817 -185.20817 5.5646519 -41.184308 0.78263979 57.095623 -185.20817 0 547700 -185.20856 -185.20856 -5.9442606 -7.1278541 -5.1507148 -5.5542128 -185.20856 0 547800 -185.20859 -185.20859 0.57845491 0.97599449 0.94564678 -0.18627653 -185.20859 0 547900 -185.2086 -185.2086 0.13040594 0.14471439 0.14375954 0.10274388 -185.2086 0 548000 -185.2086 -185.2086 0.063526674 0.084981083 0.032403785 0.073195154 -185.2086 0 548100 -185.2086 -185.2086 0.18772628 0.29164099 0.091764078 0.17977376 -185.2086 0 548200 -185.2086 -185.2086 -0.080878143 -0.088916232 -0.075911852 -0.077806346 -185.2086 0 548300 -185.2086 -185.2086 -0.0040059404 -0.0098804 -0.0023200252 0.00018260401 -185.2086 0 548400 -185.2086 -185.2086 1.1894384e-05 9.1066506e-05 0.00010354138 -0.00015892474 -185.2086 0 548500 -185.2086 -185.2086 1.7536932e-08 -3.5910067e-08 5.2260136e-08 3.6260727e-08 -185.2086 0 548600 -185.2086 -185.2086 1.4126692e-08 -6.2398377e-08 -2.2855211e-08 1.2763366e-07 -185.2086 0 548637 -185.2086 -185.2086 -7.3079932e-09 -7.9863994e-09 3.7079892e-09 -1.7645569e-08 -185.2086 0 Loop time of 13.4269 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.208173715 -185.208603493 -185.208603493 Force two-norm initial, final = 0.296545 8.24264e-11 Force max component initial, final = 0.238339 7.36484e-11 Final line search alpha, max atom move = 1 7.36484e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.45 | 11.45 | 11.45 | 0.0 | 85.28 Neigh | 0.71034 | 0.71034 | 0.71034 | 0.0 | 5.29 Comm | 0.35426 | 0.35426 | 0.35426 | 0.0 | 2.64 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.002064 | 0.002064 | 0.002064 | 0.0 | 0.02 Other | | 0.91 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 548637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548637 -185.19061 -185.19061 10.164521 -18.259661 5.7580117 42.995211 -185.19061 0 548700 -185.19082 -185.19082 -3.4784358 -4.4610578 -4.5556999 -1.4185498 -185.19082 0 548800 -185.19085 -185.19085 0.10888693 0.12864875 0.1043106 0.093701439 -185.19085 0 548900 -185.19085 -185.19085 -0.0092395472 0.056487875 -0.10878539 0.024578878 -185.19085 0 549000 -185.19085 -185.19085 0.044077691 0.025617198 0.08246454 0.024151335 -185.19085 0 549100 -185.19085 -185.19085 -0.011055754 0.0054433238 -0.015794276 -0.022816309 -185.19085 0 549200 -185.19085 -185.19085 -3.8236036e-05 -0.00050999803 -0.00031697934 0.00071226925 -185.19085 0 549300 -185.19085 -185.19085 -4.5737344e-05 -2.0699747e-05 -8.4022069e-06 -0.00010811008 -185.19085 0 549337 -185.19085 -185.19085 -6.0372695e-10 -5.8331843e-06 1.342046e-06 4.4893272e-06 -185.19085 0 Loop time of 9.32954 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.190605645 -185.190849523 -185.190849523 Force two-norm initial, final = 0.198368 5.47464e-08 Force max component initial, final = 0.17949 2.43568e-08 Final line search alpha, max atom move = 1 2.43568e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9414 | 7.9414 | 7.9414 | 0.0 | 85.12 Neigh | 0.57752 | 0.57752 | 0.57752 | 0.0 | 6.19 Comm | 0.27723 | 0.27723 | 0.27723 | 0.0 | 2.97 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.02 Other | | 0.5317 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 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 : 549337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549337 -185.18331 -185.18331 12.545614 5.7683717 7.4417156 24.426755 -185.18331 0 549400 -185.18337 -185.18337 0.35663174 0.38752676 0.60677825 0.075590219 -185.18337 0 549500 -185.18338 -185.18338 -0.12499955 0.34630051 -0.057828627 -0.66347051 -185.18338 0 549600 -185.18338 -185.18338 -0.010320998 0.044372313 -0.012679273 -0.062656034 -185.18338 0 549700 -185.18338 -185.18338 0.0012151765 0.0006302464 0.0013149578 0.0017003253 -185.18338 0 549800 -185.18338 -185.18338 1.7840868e-05 -0.00012008165 -9.1276122e-05 0.00026488038 -185.18338 0 549900 -185.18338 -185.18338 4.3503192e-08 -1.9253738e-07 -1.2126148e-07 4.4430843e-07 -185.18338 0 550000 -185.18338 -185.18338 6.8956607e-09 5.5493769e-09 8.8726963e-09 6.2649089e-09 -185.18338 0 550060 -185.18338 -185.18338 -7.8147746e-10 2.1789395e-11 -6.6520493e-10 -1.7010168e-09 -185.18338 0 Loop time of 9.29645 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 = -185.18330994 -185.183378623 -185.183378623 Force two-norm initial, final = 0.110289 1.59447e-11 Force max component initial, final = 0.101987 7.1024e-12 Final line search alpha, max atom move = 1 7.1024e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2152 | 8.2152 | 8.2152 | 0.0 | 88.37 Neigh | 0.29748 | 0.29748 | 0.29748 | 0.0 | 3.20 Comm | 0.22481 | 0.22481 | 0.22481 | 0.0 | 2.42 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.02 Other | | 0.5573 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550060 -185.18622 -185.18622 0.78495932 -1.0146248 3.2940477 0.075455121 -185.18622 0 550100 -185.18623 -185.18623 -0.12687505 -0.073504998 -0.04592012 -0.26120002 -185.18623 0 550200 -185.18623 -185.18623 -0.014119209 0.12355014 -0.11156149 -0.05434628 -185.18623 0 550300 -185.18623 -185.18623 -0.12194474 -0.10229977 -0.29376912 0.030234662 -185.18623 0 550400 -185.18623 -185.18623 -0.081851303 -0.070710918 -0.16300979 -0.011833207 -185.18623 0 550500 -185.18623 -185.18623 0.010009934 0.044470253 0.087357099 -0.10179755 -185.18623 0 550600 -185.18623 -185.18623 -0.0030432964 -0.014446758 0.028820559 -0.02350369 -185.18623 0 550700 -185.18623 -185.18623 0.0011549076 -0.0012525533 0.013129071 -0.0084117945 -185.18623 0 550800 -185.18623 -185.18623 0.0032841612 0.0053339812 0.00070464804 0.0038138543 -185.18623 0 550856 -185.18623 -185.18623 -1.462534e-05 -4.9421989e-05 -6.4265259e-05 6.9811227e-05 -185.18623 0 Loop time of 10.054 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.1862229 -185.186234538 -185.186234538 Force two-norm initial, final = 0.0156429 7.05111e-07 Force max component initial, final = 0.0137549 2.91512e-07 Final line search alpha, max atom move = 1 2.91512e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0566 | 9.0566 | 9.0566 | 0.0 | 90.08 Neigh | 0.071357 | 0.071357 | 0.071357 | 0.0 | 0.71 Comm | 0.26708 | 0.26708 | 0.26708 | 0.0 | 2.66 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0016339 | 0.0016339 | 0.0016339 | 0.0 | 0.02 Other | | 0.657 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550856 -185.19877 -185.19877 -2.4837582 12.301862 -2.7106736 -17.042463 -185.19877 0 550900 -185.19883 -185.19883 -0.43334424 -0.15919624 0.2469969 -1.3878334 -185.19883 0 551000 -185.19883 -185.19883 0.15771627 0.065563955 0.16799061 0.23959423 -185.19883 0 551100 -185.19883 -185.19883 0.021693151 0.049712961 0.034963946 -0.019597454 -185.19883 0 551200 -185.19883 -185.19883 0.0082537585 -0.0034520996 0.0078606469 0.020352728 -185.19883 0 551300 -185.19883 -185.19883 -5.7161194e-06 0.00021337538 0.00011135185 -0.00034187559 -185.19883 0 551400 -185.19883 -185.19883 2.016377e-05 -4.6689596e-06 8.9507117e-05 -2.4346849e-05 -185.19883 0 551500 -185.19883 -185.19883 5.7840964e-08 6.600004e-07 3.0134723e-07 -7.8782474e-07 -185.19883 0 551600 -185.19883 -185.19883 -3.7574088e-08 -5.6617912e-08 -2.0911865e-08 -3.5192487e-08 -185.19883 0 551650 -185.19883 -185.19883 7.1479321e-09 6.7211048e-09 4.0482497e-09 1.0674442e-08 -185.19883 0 Loop time of 10.2132 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 = -185.198767054 -185.198833371 -185.198833371 Force two-norm initial, final = 0.0902885 5.80319e-11 Force max component initial, final = 0.0711645 4.45747e-11 Final line search alpha, max atom move = 1 4.45747e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9986 | 8.9986 | 8.9986 | 0.0 | 88.11 Neigh | 0.14292 | 0.14292 | 0.14292 | 0.0 | 1.40 Comm | 0.31063 | 0.31063 | 0.31063 | 0.0 | 3.04 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.21 Other | | 0.7388 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 58 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 : 551650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551650 -185.22027 -185.22027 4.7252542 32.557391 -3.9510588 -14.43057 -185.22027 0 551700 -185.22043 -185.22043 -1.2910398 0.24990085 -1.23244 -2.8905802 -185.22043 0 551800 -185.22044 -185.22044 0.61758123 0.38797849 0.76608197 0.69868324 -185.22044 0 551900 -185.22045 -185.22045 -0.18614819 -0.11686733 -0.1830815 -0.25849574 -185.22045 0 552000 -185.22045 -185.22045 0.007586092 0.020938067 0.025212207 -0.023391997 -185.22045 0 552100 -185.22045 -185.22045 -0.057780233 -0.064003486 0.043205161 -0.15254237 -185.22045 0 552151 -185.22045 -185.22045 -1.5732057e-05 2.4922348e-05 -0.0057459772 0.0056738587 -185.22045 0 Loop time of 6.78536 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.220273038 -185.220446413 -185.220446413 Force two-norm initial, final = 0.152247 3.74912e-05 Force max component initial, final = 0.135946 2.39952e-05 Final line search alpha, max atom move = 1 2.39952e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6092 | 5.6092 | 5.6092 | 0.0 | 82.67 Neigh | 0.64556 | 0.64556 | 0.64556 | 0.0 | 9.51 Comm | 0.21267 | 0.21267 | 0.21267 | 0.0 | 3.13 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.02 Other | | 0.3167 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 103 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 : 552151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552151 -185.25055 -185.25055 -10.533253 32.256475 -10.121837 -53.734397 -185.25055 0 552200 -185.25107 -185.25107 1.4516104 -0.2450846 1.2295706 3.3703454 -185.25107 0 552300 -185.25111 -185.25111 -1.240496 -2.6085396 -1.924821 0.81187261 -185.25111 0 552400 -185.25114 -185.25114 -0.28483755 -2.5545141 1.003388 0.69661346 -185.25114 0 552500 -185.25115 -185.25115 -0.32973426 -0.23107575 -0.70788778 -0.05023925 -185.25115 0 552600 -185.25115 -185.25115 0.64087195 0.61452328 1.05049 0.2576026 -185.25115 0 552700 -185.25115 -185.25115 -0.02026395 -0.032928063 -0.011715451 -0.016148337 -185.25115 0 552800 -185.25115 -185.25115 -0.0036707168 -0.02359879 0.028774122 -0.016187482 -185.25115 0 552900 -185.25115 -185.25115 0.0033325309 0.0033021134 0.0026446312 0.0040508481 -185.25115 0 552971 -185.25115 -185.25115 -3.3517567e-05 3.2011152e-05 7.5489643e-05 -0.0002080535 -185.25115 0 Loop time of 12.0433 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.250551081 -185.251148071 -185.251148071 Force two-norm initial, final = 0.268672 1.0068e-06 Force max component initial, final = 0.224379 8.68839e-07 Final line search alpha, max atom move = 1 8.68839e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9183 | 8.9183 | 8.9183 | 0.0 | 74.05 Neigh | 1.859 | 1.859 | 1.859 | 0.0 | 15.44 Comm | 0.3898 | 0.3898 | 0.3898 | 0.0 | 3.24 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.01 Other | | 0.8742 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 358 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552971 -185.28872 -185.28872 -9.0674841 38.839309 -12.27876 -53.763002 -185.28872 0 553000 -185.28932 -185.28932 1.0458227 0.93574223 3.3844701 -1.1827443 -185.28932 0 553100 -185.28936 -185.28936 -5.0581662 -4.0818546 -5.6761722 -5.4164717 -185.28936 0 553200 -185.2894 -185.2894 -0.32033254 -0.08833305 -0.45064286 -0.4220217 -185.2894 0 553300 -185.28941 -185.28941 0.072994608 0.06689263 0.21563139 -0.063540201 -185.28941 0 553400 -185.28941 -185.28941 -0.044810535 -0.090067301 -0.06098474 0.016620437 -185.28941 0 553500 -185.28941 -185.28941 0.0096217139 0.059415303 -0.01434468 -0.016205481 -185.28941 0 553600 -185.28941 -185.28941 -0.037614842 0.058470163 -0.27307561 0.10176092 -185.28941 0 553700 -185.28941 -185.28941 -0.00054629124 -0.0054906098 0.0069168386 -0.0030651026 -185.28941 0 553800 -185.28941 -185.28941 0.00037400585 -7.8618321e-05 0.00031038118 0.00089025467 -185.28941 0 553900 -185.28941 -185.28941 2.3937825e-08 -7.6185232e-08 8.8217783e-08 5.9780923e-08 -185.28941 0 554000 -185.28941 -185.28941 -1.431615e-09 -3.8244125e-08 -1.7778007e-08 5.1727287e-08 -185.28941 0 554100 -185.28941 -185.28941 -1.5679011e-09 -5.9443955e-10 -2.8103499e-09 -1.2989138e-09 -185.28941 0 554113 -185.28941 -185.28941 6.4155773e-11 4.7594359e-10 -3.2324406e-10 3.976779e-11 -185.28941 0 Loop time of 15.474 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 = -185.288715072 -185.289405813 -185.289405813 Force two-norm initial, final = 0.286583 3.91285e-12 Force max component initial, final = 0.224458 1.98627e-12 Final line search alpha, max atom move = 1 1.98627e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 84.03 Neigh | 1.0578 | 1.0578 | 1.0578 | 0.0 | 6.84 Comm | 0.46318 | 0.46318 | 0.46318 | 0.0 | 2.99 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0023625 | 0.0023625 | 0.0023625 | 0.0 | 0.02 Other | | 0.9469 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 240 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554113 -185.33243 -185.33243 -19.018247 41.243946 -14.258033 -84.040654 -185.33243 0 554200 -185.3335 -185.3335 -1.52354 -0.78217478 -0.13438693 -3.6540583 -185.3335 0 554300 -185.33354 -185.33354 0.064602461 0.10999625 0.2396541 -0.15584297 -185.33354 0 554400 -185.33354 -185.33354 0.21874625 0.16392584 0.25875609 0.23355682 -185.33354 0 554500 -185.33354 -185.33354 -0.044563276 0.041240397 -0.17439191 -0.00053831698 -185.33354 0 554600 -185.33354 -185.33354 -0.0041596137 0.0013883127 -0.0073096152 -0.0065575386 -185.33354 0 554700 -185.33354 -185.33354 -0.00030733012 -0.0029791195 0.0045717912 -0.0025146621 -185.33354 0 554800 -185.33354 -185.33354 0.00024466208 0.00054740273 -2.1615436e-05 0.00020819896 -185.33354 0 554863 -185.33354 -185.33354 4.4212312e-08 1.0119869e-05 9.8200947e-06 -1.9807327e-05 -185.33354 0 Loop time of 10.1895 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.332434857 -185.333542669 -185.333542669 Force two-norm initial, final = 0.400042 2.17357e-07 Force max component initial, final = 0.350799 8.26889e-08 Final line search alpha, max atom move = 1 8.26889e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3589 | 8.3589 | 8.3589 | 0.0 | 82.03 Neigh | 0.5687 | 0.5687 | 0.5687 | 0.0 | 5.58 Comm | 0.43321 | 0.43321 | 0.43321 | 0.0 | 4.25 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.042252 | 0.042252 | 0.042252 | 0.0 | 0.41 Other | | 0.7862 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 162 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 : 554863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554863 -185.37964 -185.37964 -17.932438 46.006021 -15.564261 -84.239076 -185.37964 0 554900 -185.38071 -185.38071 6.4711302 11.082808 15.349569 -7.0189865 -185.38071 0 555000 -185.38082 -185.38082 -0.68629042 -1.0455841 -1.0063433 -0.0069439128 -185.38082 0 555100 -185.38084 -185.38084 -0.019919171 0.11229073 0.073587164 -0.24563541 -185.38084 0 555200 -185.38084 -185.38084 -0.020457264 -0.019763143 -0.039488021 -0.0021206285 -185.38084 0 555300 -185.38084 -185.38084 -0.00026152124 0.0017200342 -0.0054338931 0.0029292951 -185.38084 0 555391 -185.38084 -185.38084 0.0006892727 0.00094076666 0.00051734905 0.0006097024 -185.38084 0 Loop time of 7.89216 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.379642434 -185.380840341 -185.380840341 Force two-norm initial, final = 0.41109 5.1714e-06 Force max component initial, final = 0.351542 3.92412e-06 Final line search alpha, max atom move = 1 3.92412e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1434 | 6.1434 | 6.1434 | 0.0 | 77.84 Neigh | 0.96903 | 0.96903 | 0.96903 | 0.0 | 12.28 Comm | 0.28151 | 0.28151 | 0.28151 | 0.0 | 3.57 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.021518 | 0.021518 | 0.021518 | 0.0 | 0.27 Other | | 0.4766 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 252 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555391 -185.42652 -185.42652 -15.519195 49.375751 -17.576387 -78.356949 -185.42652 0 555400 -185.42727 -185.42727 -18.149143 -22.138266 -12.804645 -19.504518 -185.42727 0 555500 -185.42763 -185.42763 -2.5074421 -1.6629899 -2.0986653 -3.760671 -185.42763 0 555600 -185.42766 -185.42766 -1.7814578 -1.1604017 -1.1765308 -3.0074409 -185.42766 0 555700 -185.42768 -185.42768 -1.3154859 -1.0104843 -0.78796786 -2.1480054 -185.42768 0 555800 -185.42768 -185.42768 -0.048556868 -0.097710569 0.04183526 -0.089795295 -185.42768 0 555900 -185.42768 -185.42768 0.093337522 0.0609842 -0.0098949631 0.22892333 -185.42768 0 556000 -185.42768 -185.42768 0.0012536432 0.004601439 -0.0013743847 0.00053387532 -185.42768 0 556100 -185.42768 -185.42768 6.4446802e-05 -0.00031293949 0.00025583178 0.00025044812 -185.42768 0 556200 -185.42768 -185.42768 6.9502506e-08 -3.6162627e-06 -2.2734355e-06 6.0982058e-06 -185.42768 0 556300 -185.42768 -185.42768 8.3506509e-06 1.1551483e-05 1.189152e-05 1.608949e-06 -185.42768 0 556400 -185.42768 -185.42768 2.0627394e-08 3.462142e-07 3.7076657e-07 -6.5509858e-07 -185.42768 0 556500 -185.42768 -185.42768 4.8899019e-07 2.3138024e-07 1.1518369e-06 8.3753389e-08 -185.42768 0 556536 -185.42768 -185.42768 -9.3312625e-09 -1.2291194e-08 -6.181614e-09 -9.5209791e-09 -185.42768 0 Loop time of 16.4598 on 1 procs for 1145 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.426516565 -185.42767912 -185.42767912 Force two-norm initial, final = 0.398768 9.96481e-11 Force max component initial, final = 0.326931 5.12577e-11 Final line search alpha, max atom move = 1 5.12577e-11 Iterations, force evaluations = 1145 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.627 | 12.627 | 12.627 | 0.0 | 76.72 Neigh | 2.1627 | 2.1627 | 2.1627 | 0.0 | 13.14 Comm | 0.46921 | 0.46921 | 0.46921 | 0.0 | 2.85 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.022824 | 0.022824 | 0.022824 | 0.0 | 0.14 Other | | 1.177 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 436 Dangerous builds = 348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556536 -185.46983 -185.46983 -14.204879 45.580755 -12.544484 -75.650907 -185.46983 0 556600 -185.47087 -185.47087 -1.1394411 -1.7298024 -0.55815187 -1.130369 -185.47087 0 556700 -185.47094 -185.47094 0.027182743 0.28504566 0.036977734 -0.24047517 -185.47094 0 556800 -185.47094 -185.47094 0.21608974 0.16449785 0.16651683 0.31725453 -185.47094 0 556900 -185.47094 -185.47094 0.15888227 -0.0079605192 0.37072095 0.11388637 -185.47094 0 557000 -185.47094 -185.47094 0.00080371775 -0.0028816656 0.0080870811 -0.0027942623 -185.47094 0 557100 -185.47094 -185.47094 2.8748197e-06 -6.0283951e-05 5.1005521e-05 1.790289e-05 -185.47094 0 557200 -185.47094 -185.47094 1.1368512e-06 7.9283696e-07 9.3816891e-07 1.6795479e-06 -185.47094 0 557283 -185.47094 -185.47094 1.4105777e-07 5.3376699e-08 3.1902923e-07 5.076738e-08 -185.47094 0 Loop time of 10.0028 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.469832742 -185.470939461 -185.470939461 Force two-norm initial, final = 0.376984 1.51654e-09 Force max component initial, final = 0.315581 1.33077e-09 Final line search alpha, max atom move = 1 1.33077e-09 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2932 | 8.2932 | 8.2932 | 0.0 | 82.91 Neigh | 0.62206 | 0.62206 | 0.62206 | 0.0 | 6.22 Comm | 0.28487 | 0.28487 | 0.28487 | 0.0 | 2.85 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.02 Other | | 0.8009 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 Neighbor list builds = 136 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 : 557283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557283 -185.50593 -185.50593 -9.6468578 42.103863 -8.9041361 -62.140301 -185.50593 0 557300 -185.50649 -185.50649 -5.6759247 3.9113498 5.5977013 -26.536825 -185.50649 0 557400 -185.50662 -185.50662 1.9946739 0.9143826 2.1417238 2.9279152 -185.50662 0 557500 -185.50665 -185.50665 -0.12099939 0.41122355 0.80265903 -1.5768808 -185.50665 0 557600 -185.50666 -185.50666 -0.40735395 -0.85520421 -1.141625 0.77476736 -185.50666 0 557700 -185.50666 -185.50666 0.031774565 0.029948878 0.01248734 0.052887477 -185.50666 0 557800 -185.50666 -185.50666 8.4764951e-05 0.0002104434 -5.7253404e-05 0.00010110486 -185.50666 0 557829 -185.50666 -185.50666 -0.00025886497 2.9545614e-05 -0.00015060433 -0.0006555362 -185.50666 0 Loop time of 8.18376 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.50592561 -185.506664511 -185.506664511 Force two-norm initial, final = 0.319152 2.8492e-06 Force max component initial, final = 0.259172 2.73454e-06 Final line search alpha, max atom move = 1 2.73454e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3498 | 6.3498 | 6.3498 | 0.0 | 77.59 Neigh | 1.1234 | 1.1234 | 1.1234 | 0.0 | 13.73 Comm | 0.31656 | 0.31656 | 0.31656 | 0.0 | 3.87 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.01 Other | | 0.3927 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 278 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557829 -185.53127 -185.53127 -0.12720869 34.506596 -5.4684708 -29.419751 -185.53127 0 557900 -185.53152 -185.53152 -0.63707221 -1.0464058 -0.46386542 -0.40094537 -185.53152 0 558000 -185.53153 -185.53153 -0.010367828 0.010162914 -0.033172061 -0.0080943379 -185.53153 0 558100 -185.53153 -185.53153 -0.009202544 0.21742794 -0.0569234 -0.18811217 -185.53153 0 558200 -185.53153 -185.53153 -0.064338485 -0.093209254 -0.25700348 0.15719727 -185.53153 0 558300 -185.53153 -185.53153 -0.0057989405 -0.0047080982 -0.020978307 0.008289584 -185.53153 0 558400 -185.53153 -185.53153 -0.0058196016 -0.0049537586 0.0099580218 -0.022463068 -185.53153 0 558500 -185.53153 -185.53153 -0.0020111137 -0.0040798709 -0.0025385556 0.00058508546 -185.53153 0 558600 -185.53153 -185.53153 -4.6599271e-05 -0.002064135 0.0016738204 0.00025051686 -185.53153 0 558640 -185.53153 -185.53153 -1.9801493e-07 5.8387357e-07 -8.3863191e-07 -3.3928644e-07 -185.53153 0 Loop time of 10.4196 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.531266576 -185.53153264 -185.53153264 Force two-norm initial, final = 0.19336 1.73885e-08 Force max component initial, final = 0.143898 4.25559e-09 Final line search alpha, max atom move = 1 4.25559e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0309 | 9.0309 | 9.0309 | 0.0 | 86.67 Neigh | 0.33099 | 0.33099 | 0.33099 | 0.0 | 3.18 Comm | 0.33583 | 0.33583 | 0.33583 | 0.0 | 3.22 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0016665 | 0.0016665 | 0.0016665 | 0.0 | 0.02 Other | | 0.7199 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558640 -185.5421 -185.5421 -3.4999019 16.825085 -7.9158519 -19.408939 -185.5421 0 558700 -185.54217 -185.54217 -0.87985268 -0.91050307 -1.7309204 0.0018654027 -185.54217 0 558800 -185.54218 -185.54218 0.018888238 0.21750175 -0.07966778 -0.081169258 -185.54218 0 558900 -185.54218 -185.54218 0.0057985557 0.0096865613 0.0042459122 0.0034631936 -185.54218 0 558905 -185.54218 -185.54218 -0.0022767498 -0.0022089874 -0.004220322 -0.00040093998 -185.54218 0 Loop time of 3.61695 on 1 procs for 265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.542101506 -185.542178488 -185.542178488 Force two-norm initial, final = 0.113259 2.60277e-05 Force max component initial, final = 0.0809376 1.75998e-05 Final line search alpha, max atom move = 1 1.75998e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9463 | 2.9463 | 2.9463 | 0.0 | 81.46 Neigh | 0.29764 | 0.29764 | 0.29764 | 0.0 | 8.23 Comm | 0.13631 | 0.13631 | 0.13631 | 0.0 | 3.77 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.020934 | 0.020934 | 0.020934 | 0.0 | 0.58 Other | | 0.2157 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 558905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558905 -185.537 -185.537 1.8226494 1.650623 -3.9948379 7.8121632 -185.537 0 559000 -185.53703 -185.53703 -0.34602 -0.72045137 -0.51984719 0.20223856 -185.53703 0 559100 -185.53703 -185.53703 -0.044078438 0.033898504 -0.20965346 0.043519639 -185.53703 0 559200 -185.53703 -185.53703 0.085694147 -0.048542135 0.059175322 0.24644925 -185.53703 0 559300 -185.53703 -185.53703 -0.0698806 -0.08692106 -0.042044402 -0.080676336 -185.53703 0 559400 -185.53703 -185.53703 0.034760647 0.034147373 0.035473201 0.034661366 -185.53703 0 559500 -185.53703 -185.53703 -0.055480887 -0.041634843 -0.078338389 -0.046469429 -185.53703 0 559600 -185.53703 -185.53703 0.025049059 0.028730297 0.030995748 0.01542113 -185.53703 0 559700 -185.53703 -185.53703 -0.00047553176 -0.00039401892 -0.00022437199 -0.00080820438 -185.53703 0 559720 -185.53703 -185.53703 6.9843195e-06 5.1978526e-06 1.4307817e-05 1.4472893e-06 -185.53703 0 Loop time of 10.1898 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.537003955 -185.537026644 -185.537026644 Force two-norm initial, final = 0.038384 2.79515e-07 Force max component initial, final = 0.0325766 5.96657e-08 Final line search alpha, max atom move = 0.5 2.98328e-08 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.083 | 9.083 | 9.083 | 0.0 | 89.14 Neigh | 0.064441 | 0.064441 | 0.064441 | 0.0 | 0.63 Comm | 0.25466 | 0.25466 | 0.25466 | 0.0 | 2.50 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.02 Other | | 0.7858 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 559720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559720 -185.51619 -185.51619 11.146218 -8.0832449 2.3589271 39.162973 -185.51619 0 559800 -185.51644 -185.51644 -0.71616104 -0.65887132 0.56857298 -2.0581848 -185.51644 0 559900 -185.51645 -185.51645 0.13105653 0.013951311 0.23287628 0.146342 -185.51645 0 560000 -185.51645 -185.51645 0.14802947 0.13606199 0.17578803 0.13223838 -185.51645 0 560100 -185.51645 -185.51645 0.082268771 0.15408789 0.025561095 0.067157332 -185.51645 0 560200 -185.51645 -185.51645 0.0043216252 0.0091669161 0.0049863248 -0.0011883651 -185.51645 0 560300 -185.51645 -185.51645 -0.00014122434 -0.00052006775 -0.00065467532 0.00075107005 -185.51645 0 560326 -185.51645 -185.51645 0.0017402553 -0.0046547305 0.0026220457 0.0072534508 -185.51645 0 Loop time of 8.10441 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.516193118 -185.516452963 -185.516452963 Force two-norm initial, final = 0.169794 3.77667e-05 Force max component initial, final = 0.163312 3.02456e-05 Final line search alpha, max atom move = 1 3.02456e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8403 | 6.8403 | 6.8403 | 0.0 | 84.40 Neigh | 0.51664 | 0.51664 | 0.51664 | 0.0 | 6.37 Comm | 0.1535 | 0.1535 | 0.1535 | 0.0 | 1.89 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.02 Other | | 0.5924 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 560326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560326 -185.48193 -185.48193 15.716888 -22.260856 6.0039255 63.407594 -185.48193 0 560400 -185.48256 -185.48256 -1.8370537 -2.1922957 -3.8391151 0.52024969 -185.48256 0 560500 -185.48258 -185.48258 0.045123898 0.11452339 0.0868005 -0.065952193 -185.48258 0 560600 -185.48258 -185.48258 0.006411505 0.051267307 -0.030665371 -0.0013674211 -185.48258 0 560700 -185.48258 -185.48258 -0.00087274446 -0.00083572357 -0.0017347622 -4.7747567e-05 -185.48258 0 560800 -185.48258 -185.48258 -2.6486033e-05 8.2832847e-05 5.0494112e-05 -0.00021278506 -185.48258 0 560900 -185.48258 -185.48258 -2.6380094e-05 -3.2466825e-05 -1.2371789e-05 -3.4301667e-05 -185.48258 0 560967 -185.48258 -185.48258 -5.7719882e-07 -7.3195995e-07 -1.0394617e-06 3.9825154e-08 -185.48258 0 Loop time of 8.56834 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.48193205 -185.482583293 -185.482583293 Force two-norm initial, final = 0.285662 2.45786e-08 Force max component initial, final = 0.264439 5.6853e-09 Final line search alpha, max atom move = 0.5 2.84265e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3079 | 7.3079 | 7.3079 | 0.0 | 85.29 Neigh | 0.62759 | 0.62759 | 0.62759 | 0.0 | 7.32 Comm | 0.23321 | 0.23321 | 0.23321 | 0.0 | 2.72 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.017535 | 0.017535 | 0.017535 | 0.0 | 0.20 Other | | 0.3819 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560967 -185.43766 -185.43766 9.0366163 -45.863261 -0.64470671 73.617816 -185.43766 0 561000 -185.43851 -185.43851 -2.8691595 -5.4241814 -3.4714102 0.28811307 -185.43851 0 561100 -185.43858 -185.43858 1.6485295 -0.94961503 -0.43097358 6.3261771 -185.43858 0 561200 -185.43861 -185.43861 0.92877065 0.17861833 -0.33378349 2.9414771 -185.43861 0 561300 -185.43862 -185.43862 0.35226418 0.051769958 0.023573712 0.98144886 -185.43862 0 561400 -185.43862 -185.43862 0.04773612 0.084189247 0.066769736 -0.007750622 -185.43862 0 561500 -185.43862 -185.43862 -0.0052413403 -0.0042874183 -0.003798721 -0.0076378817 -185.43862 0 561600 -185.43862 -185.43862 -0.00175715 -0.0031266705 -0.0031951495 0.00105037 -185.43862 0 561700 -185.43862 -185.43862 -0.00043236914 0.0037353303 0.00033946288 -0.0053719006 -185.43862 0 561800 -185.43862 -185.43862 9.166911e-08 1.1432636e-07 3.5719599e-06 -3.4112789e-06 -185.43862 0 561900 -185.43862 -185.43862 1.6153233e-07 1.0036848e-06 1.7908723e-07 -6.98175e-07 -185.43862 0 562000 -185.43862 -185.43862 5.396002e-08 1.3710557e-07 1.4696002e-07 -1.2218553e-07 -185.43862 0 562100 -185.43862 -185.43862 9.2409927e-10 1.0853279e-09 1.1267866e-09 5.6018336e-10 -185.43862 0 562200 -185.43862 -185.43862 3.6677085e-10 1.7108675e-09 -1.0414675e-10 -5.0640819e-10 -185.43862 0 562208 -185.43862 -185.43862 1.725485e-10 -4.3012938e-10 3.3763325e-10 6.1014162e-10 -185.43862 0 Loop time of 17.6674 on 1 procs for 1241 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.437657107 -185.438620099 -185.438620099 Force two-norm initial, final = 0.367084 4.09252e-12 Force max component initial, final = 0.307063 2.5444e-12 Final line search alpha, max atom move = 1 2.5444e-12 Iterations, force evaluations = 1241 2481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.075 | 14.075 | 14.075 | 0.0 | 79.67 Neigh | 1.9073 | 1.9073 | 1.9073 | 0.0 | 10.80 Comm | 0.52387 | 0.52387 | 0.52387 | 0.0 | 2.97 Output | 0.020799 | 0.020799 | 0.020799 | 0.0 | 0.12 Modify | 0.002573 | 0.002573 | 0.002573 | 0.0 | 0.01 Other | | 1.138 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 453 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562208 -185.38691 -185.38691 11.378844 -53.690403 1.1389957 86.687939 -185.38691 0 562300 -185.38814 -185.38814 -2.7861239 -3.6196746 -6.1419223 1.4032251 -185.38814 0 562400 -185.38818 -185.38818 -2.4888337 -3.5101928 -3.0139948 -0.94231344 -185.38818 0 562500 -185.38819 -185.38819 -1.579774 -2.1833627 -1.9766752 -0.57928403 -185.38819 0 562600 -185.3882 -185.3882 0.064441724 0.094741146 0.094584819 0.0039992091 -185.3882 0 562700 -185.3882 -185.3882 0.041192204 0.084983312 0.084730126 -0.046136826 -185.3882 0 562800 -185.3882 -185.3882 0.046221616 0.075982022 0.080436864 -0.017754036 -185.3882 0 562900 -185.3882 -185.3882 0.08070926 0.11318109 0.10671761 0.022229079 -185.3882 0 563000 -185.3882 -185.3882 0.001218209 -0.0046538104 0.011575081 -0.0032666435 -185.3882 0 563100 -185.3882 -185.3882 0.00074452044 0.00066289702 -5.6111756e-05 0.0016267761 -185.3882 0 563200 -185.3882 -185.3882 0.001515989 -0.00098463786 0.0036565098 0.001876095 -185.3882 0 563265 -185.3882 -185.3882 2.9374381e-07 3.4583825e-06 -5.5230125e-06 2.9458614e-06 -185.3882 0 Loop time of 15.7482 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.386914145 -185.388199924 -185.388199924 Force two-norm initial, final = 0.431441 4.85465e-07 Force max component initial, final = 0.361611 1.1695e-07 Final line search alpha, max atom move = 0.5 5.84752e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.124 | 12.124 | 12.124 | 0.0 | 76.99 Neigh | 2.2206 | 2.2206 | 2.2206 | 0.0 | 14.10 Comm | 0.58337 | 0.58337 | 0.58337 | 0.0 | 3.70 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.022518 | 0.022518 | 0.022518 | 0.0 | 0.14 Other | | 0.7971 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 521 Dangerous builds = 456 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563265 -185.3606 -185.3606 13.405678 2.2575472 -16.469262 54.428749 -185.3606 0 563300 -185.361 -185.361 1.0039372 1.0006099 0.57970271 1.431499 -185.361 0 563400 -185.36103 -185.36103 0.24247378 0.25457685 0.33707435 0.13577015 -185.36103 0 563500 -185.36103 -185.36103 -0.0044263095 -0.022469187 -0.0043726399 0.013562898 -185.36103 0 563600 -185.36103 -185.36103 -0.0053382107 -0.0060458048 -0.0028096147 -0.0071592127 -185.36103 0 563700 -185.36103 -185.36103 -0.00012003729 0.0031266429 -0.0018857483 -0.0016010065 -185.36103 0 563800 -185.36103 -185.36103 2.9730891e-06 -0.00010150177 -2.2668425e-05 0.00013308946 -185.36103 0 563900 -185.36103 -185.36103 -8.1040658e-05 -7.5514167e-05 -2.1921743e-05 -0.00014568606 -185.36103 0 564000 -185.36103 -185.36103 -3.7210246e-05 -3.5986518e-05 -3.6837402e-05 -3.8806817e-05 -185.36103 0 564100 -185.36103 -185.36103 -3.3595962e-09 -6.7098761e-09 -3.2861742e-09 -8.2738181e-11 -185.36103 0 564176 -185.36103 -185.36103 -1.0950557e-09 -1.3884496e-10 -8.5495557e-10 -2.2913666e-09 -185.36103 0 Loop time of 12.0496 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.36060294 -185.361034762 -185.361034762 Force two-norm initial, final = 0.240841 1.09516e-11 Force max component initial, final = 0.227071 9.55861e-12 Final line search alpha, max atom move = 1 9.55861e-12 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.151 | 10.151 | 10.151 | 0.0 | 84.24 Neigh | 0.51357 | 0.51357 | 0.51357 | 0.0 | 4.26 Comm | 0.53365 | 0.53365 | 0.53365 | 0.0 | 4.43 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.02 Other | | 0.8495 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564176 -185.30269 -185.30269 11.810371 -61.330177 0.44023329 96.321058 -185.30269 0 564200 -185.3041 -185.3041 4.6720985 5.9864389 1.8402555 6.189601 -185.3041 0 564300 -185.30424 -185.30424 -0.31375135 -0.45922908 -0.248234 -0.23379097 -185.30424 0 564400 -185.30425 -185.30425 -0.20039662 -0.27465109 -0.31368067 -0.012858107 -185.30425 0 564500 -185.30425 -185.30425 -0.2306204 -0.13989838 -0.099923277 -0.45203956 -185.30425 0 564600 -185.30425 -185.30425 -0.0042697247 -0.0098811215 0.00068298222 -0.0036110349 -185.30425 0 564678 -185.30425 -185.30425 -6.6144907e-05 -7.1507593e-05 -6.9537267e-05 -5.7389859e-05 -185.30425 0 Loop time of 6.92025 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.302685269 -185.304251677 -185.304251677 Force two-norm initial, final = 0.483335 6.21933e-07 Force max component initial, final = 0.401891 2.98494e-07 Final line search alpha, max atom move = 1 2.98494e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5508 | 5.5508 | 5.5508 | 0.0 | 80.21 Neigh | 0.78053 | 0.78053 | 0.78053 | 0.0 | 11.28 Comm | 0.13281 | 0.13281 | 0.13281 | 0.0 | 1.92 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.01 Other | | 0.4549 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 132 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564678 -185.24792 -185.24792 19.292581 -50.184402 8.4504186 99.611727 -185.24792 0 564700 -185.24929 -185.24929 -9.9472099 23.342886 -22.250667 -30.933849 -185.24929 0 564800 -185.24943 -185.24943 -2.1670961 -4.0870236 -3.6334819 1.2192173 -185.24943 0 564900 -185.24947 -185.24947 0.062787926 -1.4426794 -0.17947883 1.810522 -185.24947 0 565000 -185.24948 -185.24948 -0.02091257 0.0089013288 -0.019649988 -0.051989051 -185.24948 0 565100 -185.24948 -185.24948 -0.0087608824 -0.042915131 -0.026490587 0.043123071 -185.24948 0 565200 -185.24948 -185.24948 -0.0033579081 0.034471949 -0.029986756 -0.014558917 -185.24948 0 565300 -185.24948 -185.24948 -0.00070414143 0.005669082 -0.003455718 -0.0043257883 -185.24948 0 565400 -185.24948 -185.24948 -0.00056677818 -0.0026757849 0.00095203167 2.3418702e-05 -185.24948 0 565500 -185.24948 -185.24948 -0.00015858613 -8.6416464e-05 0.00016469456 -0.00055403649 -185.24948 0 565534 -185.24948 -185.24948 0.0019156772 0.0025565302 0.001651441 0.0015390604 -185.24948 0 Loop time of 12.1178 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.247924202 -185.24948098 -185.24948098 Force two-norm initial, final = 0.473717 1.42622e-05 Force max component initial, final = 0.415673 1.06732e-05 Final line search alpha, max atom move = 1 1.06732e-05 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7301 | 9.7301 | 9.7301 | 0.0 | 80.30 Neigh | 1.1281 | 1.1281 | 1.1281 | 0.0 | 9.31 Comm | 0.37786 | 0.37786 | 0.37786 | 0.0 | 3.12 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.022015 | 0.022015 | 0.022015 | 0.0 | 0.18 Other | | 0.8594 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 284 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565534 -185.19835 -185.19835 25.655293 -37.642141 14.252076 100.35594 -185.19835 0 565600 -185.19972 -185.19972 1.4330695 0.73306925 1.8265848 1.7395545 -185.19972 0 565700 -185.19979 -185.19979 -0.65733858 0.0017867084 -0.13287338 -1.8409291 -185.19979 0 565800 -185.19979 -185.19979 -0.19157432 -0.28903372 -0.37845575 0.092766498 -185.19979 0 565900 -185.1998 -185.1998 -0.097793258 -0.04139585 -0.1116217 -0.14036222 -185.1998 0 566000 -185.1998 -185.1998 -0.056348454 -0.077536849 -0.076100926 -0.015407587 -185.1998 0 566100 -185.1998 -185.1998 -0.021599877 -0.035930846 -0.0035148944 -0.025353891 -185.1998 0 566200 -185.1998 -185.1998 -0.016270586 -0.012835705 -0.014131291 -0.021844761 -185.1998 0 566300 -185.1998 -185.1998 0.0010925199 0.0052011668 -0.013735063 0.011811456 -185.1998 0 566400 -185.1998 -185.1998 -0.00014259392 0.00078734053 -0.0028037492 0.0015886269 -185.1998 0 566427 -185.1998 -185.1998 5.2394272e-05 -2.747855e-05 5.2079506e-05 0.00013258186 -185.1998 0 Loop time of 12.3347 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.198352641 -185.19979572 -185.19979572 Force two-norm initial, final = 0.457604 9.71746e-07 Force max component initial, final = 0.41886 5.53314e-07 Final line search alpha, max atom move = 1 5.53314e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9693 | 9.9693 | 9.9693 | 0.0 | 80.82 Neigh | 1.0691 | 1.0691 | 1.0691 | 0.0 | 8.67 Comm | 0.47813 | 0.47813 | 0.47813 | 0.0 | 3.88 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0018167 | 0.0018167 | 0.0018167 | 0.0 | 0.01 Other | | 0.816 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 233 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566427 -185.15619 -185.15619 21.085454 -39.815072 6.8676502 96.203784 -185.15619 0 566500 -185.15738 -185.15738 -0.99100609 1.4986424 -2.2892224 -2.1824382 -185.15738 0 566600 -185.15747 -185.15747 0.15724263 0.41700765 0.45740314 -0.40268288 -185.15747 0 566700 -185.15747 -185.15747 -0.085540102 -0.10761623 -0.090545459 -0.058458616 -185.15747 0 566800 -185.15747 -185.15747 0.020568411 0.04193076 0.023029215 -0.0032547416 -185.15747 0 566900 -185.15747 -185.15747 0.078107301 0.096007978 0.0046165376 0.13369739 -185.15747 0 567000 -185.15747 -185.15747 0.04246698 0.030796228 0.0535043 0.043100414 -185.15747 0 567100 -185.15747 -185.15747 0.012777374 0.023906453 0.011770715 0.0026549558 -185.15747 0 567200 -185.15747 -185.15747 -0.00049958661 -0.0014106149 0.00018601772 -0.00027416268 -185.15747 0 567300 -185.15747 -185.15747 -0.00062541221 0.00298129 -0.0057615987 0.00090407207 -185.15747 0 567400 -185.15747 -185.15747 -9.7046882e-05 -4.70938e-05 0.00024902861 -0.00049307545 -185.15747 0 567500 -185.15747 -185.15747 -1.8344251e-05 -0.00012231022 1.4138885e-05 5.3138576e-05 -185.15747 0 567600 -185.15747 -185.15747 3.5194947e-07 4.4810974e-06 -5.9438075e-06 2.5185585e-06 -185.15747 0 567700 -185.15747 -185.15747 3.2245329e-07 -1.4491503e-07 5.2736644e-07 5.8490846e-07 -185.15747 0 567800 -185.15747 -185.15747 1.0830822e-07 7.1518097e-09 1.4154356e-07 1.7622928e-07 -185.15747 0 567815 -185.15747 -185.15747 -5.6925747e-08 -2.1528627e-08 -1.0607641e-07 -4.3172201e-08 -185.15747 0 Loop time of 18.1687 on 1 procs for 1388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.156193842 -185.157469648 -185.157469648 Force two-norm initial, final = 0.440438 6.1547e-10 Force max component initial, final = 0.401637 4.42932e-10 Final line search alpha, max atom move = 1 4.42932e-10 Iterations, force evaluations = 1388 2775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.725 | 15.725 | 15.725 | 0.0 | 86.55 Neigh | 0.87328 | 0.87328 | 0.87328 | 0.0 | 4.81 Comm | 0.42996 | 0.42996 | 0.42996 | 0.0 | 2.37 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.023108 | 0.023108 | 0.023108 | 0.0 | 0.13 Other | | 1.117 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 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 : 567815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567815 -185.12302 -185.12302 13.933528 -39.849459 6.5103141 75.139729 -185.12302 0 567900 -185.12375 -185.12375 2.2661317 4.4223578 2.7323203 -0.35628305 -185.12375 0 568000 -185.12379 -185.12379 1.4736674 3.110154 3.7790595 -2.4682114 -185.12379 0 568100 -185.12381 -185.12381 0.78288097 1.8869467 1.3846721 -0.92297592 -185.12381 0 568200 -185.12382 -185.12382 0.28809664 0.30699546 0.32641161 0.23088286 -185.12382 0 568300 -185.12382 -185.12382 0.13638324 0.10797231 0.054567052 0.24661037 -185.12382 0 568400 -185.12382 -185.12382 -0.0066400177 -0.089151069 0.08356895 -0.014337934 -185.12382 0 568500 -185.12382 -185.12382 0.027680985 -0.030885302 0.13186601 -0.017937755 -185.12382 0 568600 -185.12383 -185.12383 0.012307576 0.020687262 0.0011552113 0.015080253 -185.12383 0 568700 -185.12383 -185.12383 0.0011355734 0.003917087 -0.0018057522 0.0012953854 -185.12383 0 568800 -185.12383 -185.12383 0.00067275082 0.00051477404 0.0011194809 0.0003839975 -185.12383 0 568900 -185.12383 -185.12383 0.00058582674 0.00063772305 0.00062589675 0.00049386041 -185.12383 0 569000 -185.12383 -185.12383 1.111113e-07 9.8657939e-08 1.1112621e-07 1.2354975e-07 -185.12383 0 569093 -185.12383 -185.12383 1.567178e-08 2.4674844e-08 6.8555057e-09 1.5484991e-08 -185.12383 0 Loop time of 18.2061 on 1 procs for 1278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.123022605 -185.123825076 -185.123825076 Force two-norm initial, final = 0.359872 1.37491e-10 Force max component initial, final = 0.313792 1.03088e-10 Final line search alpha, max atom move = 1 1.03088e-10 Iterations, force evaluations = 1278 2555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.815 | 14.815 | 14.815 | 0.0 | 81.37 Neigh | 1.8857 | 1.8857 | 1.8857 | 0.0 | 10.36 Comm | 0.52125 | 0.52125 | 0.52125 | 0.0 | 2.86 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.0026436 | 0.0026436 | 0.0026436 | 0.0 | 0.01 Other | | 0.9812 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 452 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569093 -185.09989 -185.09989 8.1677564 -27.598791 2.9845483 49.117512 -185.09989 0 569100 -185.10011 -185.10011 -0.64035196 -3.0405341 2.2946654 -1.1751872 -185.10011 0 569200 -185.10021 -185.10021 -0.096909457 0.14295038 0.55412747 -0.98780621 -185.10021 0 569300 -185.10022 -185.10022 -0.02150245 -0.068005611 -0.039284792 0.042783052 -185.10022 0 569400 -185.10022 -185.10022 0.044604961 0.029491048 0.051190502 0.053133332 -185.10022 0 569500 -185.10022 -185.10022 -0.0063507942 -0.0054022678 -0.036445933 0.022795818 -185.10022 0 569600 -185.10022 -185.10022 -0.0087020533 -0.022142378 -0.0065222267 0.0025584452 -185.10022 0 569700 -185.10022 -185.10022 -0.0019545014 -0.0015856774 -0.00314868 -0.0011291467 -185.10022 0 569800 -185.10022 -185.10022 4.8054858e-05 5.0271582e-05 6.407316e-05 2.9819831e-05 -185.10022 0 569804 -185.10022 -185.10022 -6.1544374e-08 3.3459675e-06 -1.8919792e-06 -1.6386214e-06 -185.10022 0 Loop time of 9.18483 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.099888927 -185.100219653 -185.100219653 Force two-norm initial, final = 0.238385 1.71006e-07 Force max component initial, final = 0.205164 3.58885e-08 Final line search alpha, max atom move = 0.5 1.79442e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0854 | 8.0854 | 8.0854 | 0.0 | 88.03 Neigh | 0.23478 | 0.23478 | 0.23478 | 0.0 | 2.56 Comm | 0.2616 | 0.2616 | 0.2616 | 0.0 | 2.85 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.02 Other | | 0.6012 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 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 : 569804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569804 -185.08677 -185.08677 8.5904183 -6.8536682 1.938278 30.686645 -185.08677 0 569900 -185.0869 -185.0869 -0.036924324 -0.2686672 0.56959673 -0.4117025 -185.0869 0 570000 -185.0869 -185.0869 0.039824647 0.031391644 0.016804297 0.071277999 -185.0869 0 570100 -185.0869 -185.0869 0.21729034 0.33701724 0.21245095 0.10240284 -185.0869 0 570200 -185.0869 -185.0869 -0.0018180425 -0.0061392573 -0.024814621 0.02549975 -185.0869 0 570300 -185.0869 -185.0869 -0.0059052837 -0.0029943961 -0.0098001256 -0.0049213294 -185.0869 0 570400 -185.0869 -185.0869 -0.00038644055 -0.00047210991 -0.00034062311 -0.00034658864 -185.0869 0 570500 -185.0869 -185.0869 -4.8568437e-05 -7.7354354e-05 -5.3074093e-05 -1.5276863e-05 -185.0869 0 570547 -185.0869 -185.0869 4.3311432e-07 3.6584017e-07 4.5019053e-07 4.8331226e-07 -185.0869 0 Loop time of 9.61456 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.086774599 -185.086904796 -185.086904796 Force two-norm initial, final = 0.133428 2.52673e-08 Force max component initial, final = 0.12819 6.20113e-09 Final line search alpha, max atom move = 0.5 3.10057e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5441 | 8.5441 | 8.5441 | 0.0 | 88.87 Neigh | 0.21091 | 0.21091 | 0.21091 | 0.0 | 2.19 Comm | 0.19835 | 0.19835 | 0.19835 | 0.0 | 2.06 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.02 Other | | 0.6594 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 62 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 : 570547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570547 -185.08413 -185.08413 4.9003794 -0.70446395 4.9880543 10.417548 -185.08413 0 570600 -185.08415 -185.08415 -0.069031465 -0.17994623 0.16285102 -0.18999918 -185.08415 0 570700 -185.08415 -185.08415 0.0089846022 0.0024266566 -0.0076311664 0.032158316 -185.08415 0 570800 -185.08415 -185.08415 0.02111218 0.030231467 0.038438955 -0.0053338832 -185.08415 0 570900 -185.08415 -185.08415 -0.00076133238 -0.032651997 -0.01734287 0.04771087 -185.08415 0 571000 -185.08415 -185.08415 7.5917484e-05 1.3794314e-05 0.00013215488 8.1803252e-05 -185.08415 0 571095 -185.08415 -185.08415 3.078852e-05 7.7958311e-06 6.2445894e-05 2.2123835e-05 -185.08415 0 Loop time of 6.89809 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.08413368 -185.084146619 -185.084146619 Force two-norm initial, final = 0.0488099 3.1582e-07 Force max component initial, final = 0.0435218 2.60889e-07 Final line search alpha, max atom move = 1 2.60889e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2638 | 6.2638 | 6.2638 | 0.0 | 90.81 Neigh | 0.048393 | 0.048393 | 0.048393 | 0.0 | 0.70 Comm | 0.16392 | 0.16392 | 0.16392 | 0.0 | 2.38 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.02 Other | | 0.4207 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 571095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571095 -185.09242 -185.09242 0.93955704 9.3073307 3.3683859 -9.8570455 -185.09242 0 571100 -185.09244 -185.09244 2.4029224 6.4869591 -3.2026791 3.9244871 -185.09244 0 571200 -185.09245 -185.09245 -0.26522789 -0.14579206 -0.2966559 -0.35323569 -185.09245 0 571300 -185.09245 -185.09245 -0.13729375 -0.13262791 -0.15777399 -0.12147935 -185.09245 0 571400 -185.09245 -185.09245 -0.23979612 -0.3178567 -0.30766301 -0.093868649 -185.09245 0 571500 -185.09245 -185.09245 0.10169062 0.094043145 0.10501935 0.10600937 -185.09245 0 571600 -185.09245 -185.09245 0.013154544 -0.0068855324 0.00699082 0.039358344 -185.09245 0 571700 -185.09245 -185.09245 -0.044702185 -0.032944857 -0.050691175 -0.050470522 -185.09245 0 571800 -185.09245 -185.09245 -0.00059749401 -0.00099558934 2.3926457e-05 -0.00082081914 -185.09245 0 571900 -185.09245 -185.09245 0.00028357018 0.00017181926 0.00048786182 0.00019102945 -185.09245 0 572000 -185.09245 -185.09245 1.3956713e-06 1.2920803e-05 1.3042006e-05 -2.1775795e-05 -185.09245 0 572100 -185.09245 -185.09245 2.6423705e-06 1.6437676e-05 -4.4166702e-06 -4.0938945e-06 -185.09245 0 572157 -185.09245 -185.09245 8.7345728e-10 -3.331614e-08 1.2262669e-08 2.3673843e-08 -185.09245 0 Loop time of 13.4584 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.092421841 -185.092453637 -185.092453637 Force two-norm initial, final = 0.059492 6.89841e-10 Force max component initial, final = 0.0411821 1.54782e-10 Final line search alpha, max atom move = 0.5 7.7391e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.027 | 12.027 | 12.027 | 0.0 | 89.36 Neigh | 0.054073 | 0.054073 | 0.054073 | 0.0 | 0.40 Comm | 0.30691 | 0.30691 | 0.30691 | 0.0 | 2.28 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0022035 | 0.0022035 | 0.0022035 | 0.0 | 0.02 Other | | 1.068 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572157 -185.11094 -185.11094 1.4677541 25.660648 -2.3730774 -18.884308 -185.11094 0 572200 -185.11106 -185.11106 0.47325162 1.5203119 0.54177531 -0.64233235 -185.11106 0 572300 -185.11106 -185.11106 -0.036550978 -0.1380563 -0.10652391 0.13492728 -185.11106 0 572400 -185.11107 -185.11107 -0.096269745 0.0007435096 0.011067867 -0.30062061 -185.11107 0 572500 -185.11107 -185.11107 0.12881746 0.10519322 0.12932167 0.15193748 -185.11107 0 572600 -185.11107 -185.11107 0.011963174 0.012610844 0.013461319 0.0098173576 -185.11107 0 572700 -185.11107 -185.11107 3.3975945e-05 0.00053865686 0.0011720881 -0.0016088172 -185.11107 0 572800 -185.11107 -185.11107 0.00045868698 0.00042549964 0.00059879138 0.00035176993 -185.11107 0 572900 -185.11107 -185.11107 9.8255816e-05 0.000230801 -4.0453252e-05 0.0001044197 -185.11107 0 572916 -185.11107 -185.11107 2.8841798e-08 1.4915726e-07 7.1261033e-08 -1.3389291e-07 -185.11107 0 Loop time of 9.68204 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.110937304 -185.111066221 -185.111066221 Force two-norm initial, final = 0.135748 3.21798e-08 Force max component initial, final = 0.107209 6.93026e-09 Final line search alpha, max atom move = 0.5 3.46513e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6353 | 8.6353 | 8.6353 | 0.0 | 89.19 Neigh | 0.070088 | 0.070088 | 0.070088 | 0.0 | 0.72 Comm | 0.15621 | 0.15621 | 0.15621 | 0.0 | 1.61 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.18 Other | | 0.8023 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 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 : 572916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572916 -185.13902 -185.13902 -7.8741255 31.399828 -3.464658 -51.557547 -185.13902 0 573000 -185.13942 -185.13942 1.4051579 0.076786861 0.74250126 3.3961856 -185.13942 0 573100 -185.13943 -185.13943 -0.12101514 -0.0087692854 -0.35944672 0.0051705982 -185.13943 0 573200 -185.13943 -185.13943 -0.013732867 -0.09640833 0.023310793 0.031898936 -185.13943 0 573271 -185.13943 -185.13943 0.00081935927 0.00083970662 0.00087756225 0.00074080894 -185.13943 0 Loop time of 5.0263 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.139023031 -185.139432861 -185.139432861 Force two-norm initial, final = 0.255772 6.89934e-06 Force max component initial, final = 0.215404 3.66627e-06 Final line search alpha, max atom move = 1 3.66627e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8752 | 3.8752 | 3.8752 | 0.0 | 77.10 Neigh | 0.67426 | 0.67426 | 0.67426 | 0.0 | 13.41 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 2.56 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.01 Other | | 0.3473 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 120 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 : 573271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573271 -185.17569 -185.17569 -14.674261 32.678554 -8.960293 -67.741043 -185.17569 0 573300 -185.17636 -185.17636 0.44519542 0.46311178 1.3536625 -0.48118798 -185.17636 0 573400 -185.17643 -185.17643 3.011882 2.6718783 2.9285506 3.435217 -185.17643 0 573500 -185.17647 -185.17647 1.1928634 1.7534341 1.4264546 0.39870152 -185.17647 0 573600 -185.17648 -185.17648 0.99214956 1.1783685 1.4720062 0.32607405 -185.17648 0 573700 -185.17648 -185.17648 -0.64874514 -0.78257886 -0.46994433 -0.69371224 -185.17648 0 573800 -185.17649 -185.17649 -0.40151915 -0.33614712 -0.67527314 -0.19313718 -185.17649 0 573900 -185.17649 -185.17649 -0.028364032 -0.058365865 -0.055595001 0.028868769 -185.17649 0 574000 -185.17649 -185.17649 0.033317164 0.049486604 0.044083486 0.0063814019 -185.17649 0 574100 -185.17649 -185.17649 0.00010248313 0.0003309033 0.0002159072 -0.00023936112 -185.17649 0 574200 -185.17649 -185.17649 0.00096657335 0.00090718909 0.0012736361 0.00071889486 -185.17649 0 574300 -185.17649 -185.17649 4.0340507e-06 6.1586536e-06 -8.9754316e-06 1.491893e-05 -185.17649 0 574359 -185.17649 -185.17649 -1.927167e-08 -4.2959024e-08 -6.0349057e-08 4.5493071e-08 -185.17649 0 Loop time of 15.8325 on 1 procs for 1088 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.175686348 -185.176486649 -185.176486649 Force two-norm initial, final = 0.321032 1.70057e-08 Force max component initial, final = 0.282992 3.64466e-09 Final line search alpha, max atom move = 0.5 1.82233e-09 Iterations, force evaluations = 1088 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.369 | 12.369 | 12.369 | 0.0 | 78.12 Neigh | 1.9556 | 1.9556 | 1.9556 | 0.0 | 12.35 Comm | 0.49141 | 0.49141 | 0.49141 | 0.0 | 3.10 Output | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.13 Modify | 0.01856 | 0.01856 | 0.01856 | 0.0 | 0.12 Other | | 0.9775 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 452 Dangerous builds = 333 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574359 -185.22047 -185.22047 -25.501017 32.70564 -7.6768945 -101.5318 -185.22047 0 574400 -185.22173 -185.22173 -14.194779 -17.586647 -16.440125 -8.5575662 -185.22173 0 574500 -185.22185 -185.22185 0.90257753 -2.0044557 0.89429062 3.8178977 -185.22185 0 574600 -185.22186 -185.22186 0.20011736 0.12488462 -0.01792758 0.49339503 -185.22186 0 574700 -185.22186 -185.22186 0.033919841 0.036808134 0.028520786 0.036430603 -185.22186 0 574800 -185.22186 -185.22186 0.0081923159 -0.00836474 0.0088272867 0.024114401 -185.22186 0 574900 -185.22186 -185.22186 -0.033795064 -0.010752369 -0.025824625 -0.064808198 -185.22186 0 575000 -185.22186 -185.22186 -0.010048297 -0.0086231945 -0.0078561571 -0.013665538 -185.22186 0 575100 -185.22186 -185.22186 2.4861242e-05 2.6985957e-05 1.5588625e-05 3.2009145e-05 -185.22186 0 575161 -185.22186 -185.22186 -1.0026158e-05 -1.0304031e-05 -9.2226508e-06 -1.0551793e-05 -185.22186 0 Loop time of 10.7909 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 = -185.220467604 -185.221859383 -185.221859383 Force two-norm initial, final = 0.451529 1.10883e-07 Force max component initial, final = 0.42408 4.40776e-08 Final line search alpha, max atom move = 1 4.40776e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8146 | 8.8146 | 8.8146 | 0.0 | 81.69 Neigh | 0.85956 | 0.85956 | 0.85956 | 0.0 | 7.97 Comm | 0.35354 | 0.35354 | 0.35354 | 0.0 | 3.28 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.01 Other | | 0.7613 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 152 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 : 575161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575161 -185.27197 -185.27197 -29.604232 35.117401 -14.447237 -109.48286 -185.27197 0 575200 -185.2734 -185.2734 -6.5272914 -2.3418095 -9.4379107 -7.8021541 -185.2734 0 575300 -185.27353 -185.27353 0.22985388 -0.54682724 -0.81041627 2.0468052 -185.27353 0 575400 -185.27357 -185.27357 0.18275936 -0.034964009 0.24148904 0.34175305 -185.27357 0 575500 -185.27357 -185.27357 -0.014842188 0.0087201388 -0.049806312 -0.003440392 -185.27357 0 575600 -185.27357 -185.27357 0.00063367336 0.00061673654 0.0010503501 0.00023393346 -185.27357 0 575665 -185.27357 -185.27357 -0.0011459018 0.0024201159 -0.0040757216 -0.0017820998 -185.27357 0 Loop time of 7.66642 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.271970007 -185.273568417 -185.273568417 Force two-norm initial, final = 0.489606 2.16045e-05 Force max component initial, final = 0.457149 1.70153e-05 Final line search alpha, max atom move = 1 1.70153e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9435 | 5.9435 | 5.9435 | 0.0 | 77.53 Neigh | 1.045 | 1.045 | 1.045 | 0.0 | 13.63 Comm | 0.30157 | 0.30157 | 0.30157 | 0.0 | 3.93 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.01 Other | | 0.3751 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 266 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575665 -185.32732 -185.32732 -20.6344 44.240881 -6.656593 -99.487488 -185.32732 0 575700 -185.32877 -185.32877 -6.1582427 -8.1888288 -7.4784499 -2.8074495 -185.32877 0 575800 -185.32889 -185.32889 0.15555741 -1.1021525 0.013387824 1.5554369 -185.32889 0 575900 -185.3289 -185.3289 0.077821259 -0.31402309 0.14945813 0.39802873 -185.3289 0 576000 -185.3289 -185.3289 0.036241736 -0.0024370048 0.22385877 -0.11269656 -185.3289 0 576100 -185.3289 -185.3289 -0.0047534129 -0.001510378 -0.012447591 -0.0003022693 -185.3289 0 576200 -185.3289 -185.3289 0.0015071243 0.0032820594 0.00037555584 0.00086375773 -185.3289 0 576300 -185.3289 -185.3289 -1.9470561e-05 -0.0010740236 0.0011345703 -0.00011895833 -185.3289 0 576400 -185.3289 -185.3289 -0.00017259792 -0.00017821635 -0.00016235632 -0.00017722109 -185.3289 0 576500 -185.3289 -185.3289 3.7534351e-08 1.3913733e-07 8.7944428e-08 -1.1447871e-07 -185.3289 0 576589 -185.3289 -185.3289 8.0993808e-10 -4.2719582e-10 4.5761227e-10 2.3993978e-09 -185.3289 0 Loop time of 12.4622 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 = -185.327315669 -185.328903502 -185.328903502 Force two-norm initial, final = 0.461874 1.61998e-11 Force max component initial, final = 0.415293 1.00175e-11 Final line search alpha, max atom move = 1 1.00175e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 82.72 Neigh | 0.7844 | 0.7844 | 0.7844 | 0.0 | 6.29 Comm | 0.37436 | 0.37436 | 0.37436 | 0.0 | 3.00 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.022272 | 0.022272 | 0.022272 | 0.0 | 0.18 Other | | 0.9718 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 176 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 : 576589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576589 -185.38276 -185.38276 -20.444977 48.53925 -2.6433584 -107.23082 -185.38276 0 576600 -185.38386 -185.38386 20.422144 18.110838 21.601142 21.554453 -185.38386 0 576700 -185.38443 -185.38443 -5.398462 -10.435626 -8.0960918 2.3363315 -185.38443 0 576800 -185.38453 -185.38453 -3.1576819 -3.6374798 -4.5112214 -1.3243446 -185.38453 0 576900 -185.38456 -185.38456 -1.5058421 -1.9724029 -2.0163828 -0.52874056 -185.38456 0 577000 -185.38456 -185.38456 -0.28075191 -0.23451185 -0.35492689 -0.25281699 -185.38456 0 577100 -185.38456 -185.38456 0.13887673 -0.14485535 -0.0621571 0.62364264 -185.38456 0 577200 -185.38456 -185.38456 0.038685894 -0.13466827 0.11770098 0.13302497 -185.38456 0 577300 -185.38456 -185.38456 0.00013374807 0.0048887718 0.0048135593 -0.0093010869 -185.38456 0 577400 -185.38456 -185.38456 -0.00026410942 -0.0083326763 -0.0061851342 0.013725482 -185.38456 0 577500 -185.38456 -185.38456 0.012831965 0.010502632 0.01701152 0.010981743 -185.38456 0 577600 -185.38456 -185.38456 -0.00013073412 0.0054039618 0.0028022683 -0.0085984325 -185.38456 0 577700 -185.38456 -185.38456 -2.3492509e-05 -2.4594232e-05 -2.1439442e-05 -2.4443851e-05 -185.38456 0 577759 -185.38456 -185.38456 1.4664371e-09 2.2677903e-08 -2.3773328e-08 5.4947357e-09 -185.38456 0 Loop time of 17.3113 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.382761721 -185.384563305 -185.384563305 Force two-norm initial, final = 0.497529 8.14147e-10 Force max component initial, final = 0.447521 1.75994e-10 Final line search alpha, max atom move = 0.5 8.79971e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.484 | 13.484 | 13.484 | 0.0 | 77.89 Neigh | 2.3143 | 2.3143 | 2.3143 | 0.0 | 13.37 Comm | 0.59773 | 0.59773 | 0.59773 | 0.0 | 3.45 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.002408 | 0.002408 | 0.002408 | 0.0 | 0.01 Other | | 0.9124 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22453 ave 22453 max 22453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22453 Ave neighs/atom = 193.56 Neighbor list builds = 521 Dangerous builds = 443 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577759 -185.43584 -185.43584 -15.415302 45.985174 -0.2170409 -92.014041 -185.43584 0 577800 -185.43716 -185.43716 -18.429652 -10.994475 -26.281015 -18.013467 -185.43716 0 577900 -185.4373 -185.4373 1.3010605 1.8625357 2.8468573 -0.80621156 -185.4373 0 578000 -185.43738 -185.43738 2.3278894 1.8291503 -0.4302114 5.5847294 -185.43738 0 578100 -185.43739 -185.43739 -0.81402367 -2.1419097 -1.0604521 0.76029079 -185.43739 0 578200 -185.4374 -185.4374 -0.047160037 0.16633325 -0.4673503 0.15953694 -185.4374 0 578300 -185.4374 -185.4374 0.038665531 0.035771724 -0.012851681 0.093076551 -185.4374 0 578400 -185.4374 -185.4374 0.04044163 0.089821621 0.059887985 -0.028384716 -185.4374 0 578500 -185.4374 -185.4374 -0.018348977 0.010853485 -0.016231325 -0.049669092 -185.4374 0 578600 -185.4374 -185.4374 -0.013841354 -0.011877627 -0.010967108 -0.018679326 -185.4374 0 578700 -185.4374 -185.4374 -0.010707555 -0.011682477 -0.011882667 -0.0085575226 -185.4374 0 578800 -185.4374 -185.4374 -0.0032858025 -0.0031435359 -0.005639882 -0.0010739898 -185.4374 0 578900 -185.4374 -185.4374 0.016884173 0.013455777 0.016284331 0.020912412 -185.4374 0 579000 -185.4374 -185.4374 -7.2456594e-05 -0.00025107932 0.00010504255 -7.133302e-05 -185.4374 0 579100 -185.4374 -185.4374 3.5202374e-05 2.5971979e-05 4.7396062e-05 3.223908e-05 -185.4374 0 579200 -185.4374 -185.4374 5.876029e-08 5.5806699e-08 4.2881467e-08 7.7592703e-08 -185.4374 0 579300 -185.4374 -185.4374 8.7848294e-10 1.7128992e-09 6.4443407e-10 2.7811557e-10 -185.4374 0 579302 -185.4374 -185.4374 8.5398315e-09 2.2155512e-09 -8.8663964e-09 3.227034e-08 -185.4374 0 Loop time of 21.5072 on 1 procs for 1543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.435843686 -185.437396841 -185.437396841 Force two-norm initial, final = 0.435303 1.40445e-10 Force max component initial, final = 0.383916 1.34669e-10 Final line search alpha, max atom move = 1 1.34669e-10 Iterations, force evaluations = 1543 3086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.281 | 17.281 | 17.281 | 0.0 | 80.35 Neigh | 2.2392 | 2.2392 | 2.2392 | 0.0 | 10.41 Comm | 0.70172 | 0.70172 | 0.70172 | 0.0 | 3.26 Output | 0.016932 | 0.016932 | 0.016932 | 0.0 | 0.08 Modify | 0.023524 | 0.023524 | 0.023524 | 0.0 | 0.11 Other | | 1.245 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 434 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579302 -185.48228 -185.48228 -15.171355 34.923349 0.060308923 -80.497723 -185.48228 0 579400 -185.48335 -185.48335 -1.1425338 -0.37502948 0.99416068 -4.0467326 -185.48335 0 579500 -185.48337 -185.48337 -1.4799538 -1.6616671 -2.3997081 -0.37848618 -185.48337 0 579600 -185.48339 -185.48339 -0.24656902 -0.3849798 0.87979464 -1.2345219 -185.48339 0 579700 -185.48339 -185.48339 0.039431286 0.065443523 0.13874808 -0.085897749 -185.48339 0 579800 -185.48339 -185.48339 -0.0013026674 -0.00047136628 -0.0010197082 -0.0024169277 -185.48339 0 579900 -185.48339 -185.48339 5.3490355e-05 0.00056420664 0.00067232576 -0.0010760613 -185.48339 0 580000 -185.48339 -185.48339 0.0001034106 0.00034383536 0.00020082235 -0.00023442591 -185.48339 0 580100 -185.48339 -185.48339 -7.5600876e-05 -0.00012346858 -4.537569e-05 -5.7958358e-05 -185.48339 0 580200 -185.48339 -185.48339 -1.2045587e-05 -1.2046197e-05 -2.5718682e-06 -2.1518696e-05 -185.48339 0 580219 -185.48339 -185.48339 4.4486765e-08 9.3953726e-08 1.4591988e-07 -1.0641331e-07 -185.48339 0 Loop time of 12.8633 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.48227737 -185.483385717 -185.483385717 Force two-norm initial, final = 0.371549 1.08422e-09 Force max component initial, final = 0.335784 6.08629e-10 Final line search alpha, max atom move = 1 6.08629e-10 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.557 | 10.557 | 10.557 | 0.0 | 82.07 Neigh | 1.2789 | 1.2789 | 1.2789 | 0.0 | 9.94 Comm | 0.4782 | 0.4782 | 0.4782 | 0.0 | 3.72 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 0.01 Other | | 0.5466 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 279 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580219 -185.51761 -185.51761 -11.403985 23.494647 3.6326445 -61.339245 -185.51761 0 580300 -185.51823 -185.51823 -1.1758246 -1.6523187 -1.3753525 -0.49980246 -185.51823 0 580400 -185.51826 -185.51826 0.13208305 0.094598456 0.067610387 0.23404032 -185.51826 0 580500 -185.51827 -185.51827 0.075276543 -0.022680027 0.011049893 0.23745976 -185.51827 0 580600 -185.51827 -185.51827 0.0073307007 -0.014332068 -0.034553333 0.070877503 -185.51827 0 580700 -185.51827 -185.51827 0.0061071622 0.0097972685 0.028648691 -0.020124473 -185.51827 0 580800 -185.51827 -185.51827 0.0028435598 0.0091803065 0.0050763632 -0.0057259903 -185.51827 0 580900 -185.51827 -185.51827 -5.7504834e-05 -2.8007594e-05 0.00190626 -0.0020507669 -185.51827 0 581000 -185.51827 -185.51827 0.00023529101 0.002402274 -0.00068363274 -0.0010127683 -185.51827 0 581087 -185.51827 -185.51827 -1.8007755e-05 -2.0753569e-05 -3.077415e-05 -2.4955457e-06 -185.51827 0 Loop time of 11.914 on 1 procs for 868 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.517612923 -185.518268579 -185.518268579 Force two-norm initial, final = 0.278741 1.97213e-07 Force max component initial, final = 0.25583 1.2834e-07 Final line search alpha, max atom move = 1 1.2834e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.024 | 10.024 | 10.024 | 0.0 | 84.14 Neigh | 0.98304 | 0.98304 | 0.98304 | 0.0 | 8.25 Comm | 0.1734 | 0.1734 | 0.1734 | 0.0 | 1.46 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 0.02 Other | | 0.7313 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 198 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 : 581087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581087 -185.53884 -185.53884 -6.7035378 9.4816327 7.7059193 -37.298165 -185.53884 0 581100 -185.53903 -185.53903 0.97023641 -0.61917653 1.8320985 1.6977873 -185.53903 0 581200 -185.53909 -185.53909 0.90021204 3.1060323 0.36651144 -0.77190758 -185.53909 0 581300 -185.53909 -185.53909 -0.016830084 0.059666722 -0.0063958749 -0.1037611 -185.53909 0 581400 -185.53909 -185.53909 -0.0050321253 -0.0024972243 -0.0035463497 -0.0090528019 -185.53909 0 581500 -185.53909 -185.53909 -0.00014473375 -0.00035078214 -0.00053161292 0.00044819382 -185.53909 0 581600 -185.53909 -185.53909 4.1458895e-07 5.7966507e-07 3.6874225e-07 2.9535952e-07 -185.53909 0 581700 -185.53909 -185.53909 -3.0868475e-09 8.9355562e-10 -3.784441e-09 -6.369657e-09 -185.53909 0 581800 -185.53909 -185.53909 1.294466e-10 7.2705422e-10 1.6028858e-10 -4.9900298e-10 -185.53909 0 581805 -185.53909 -185.53909 -5.4568535e-10 2.7161435e-11 -6.4809292e-10 -1.0161245e-09 -185.53909 0 Loop time of 9.42226 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.538842868 -185.539092107 -185.539092107 Force two-norm initial, final = 0.166485 5.79656e-12 Force max component initial, final = 0.155544 4.23794e-12 Final line search alpha, max atom move = 1 4.23794e-12 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0679 | 8.0679 | 8.0679 | 0.0 | 85.63 Neigh | 0.4063 | 0.4063 | 0.4063 | 0.0 | 4.31 Comm | 0.29969 | 0.29969 | 0.29969 | 0.0 | 3.18 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.021823 | 0.021823 | 0.021823 | 0.0 | 0.23 Other | | 0.6262 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 581805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581805 -185.54446 -185.54446 -1.6288796 -4.0845814 9.8228324 -10.62489 -185.54446 0 581900 -185.54449 -185.54449 -0.023022714 0.2134131 -0.13144946 -0.15103179 -185.54449 0 582000 -185.54449 -185.54449 0.051677719 -0.0039588867 -0.064156219 0.22314826 -185.54449 0 582100 -185.54449 -185.54449 -0.030576293 -0.014477021 -0.03172992 -0.045521939 -185.54449 0 582200 -185.54449 -185.54449 0.00044399401 1.9054134e-05 -0.015431014 0.016743942 -185.54449 0 582300 -185.54449 -185.54449 6.6072991e-06 3.291021e-05 9.0671978e-05 -0.00010376029 -185.54449 0 582400 -185.54449 -185.54449 6.9913226e-08 1.2808197e-07 -1.7208471e-08 9.8866183e-08 -185.54449 0 582408 -185.54449 -185.54449 3.0360011e-07 -4.5411905e-07 -2.7647846e-07 1.6413978e-06 -185.54449 0 Loop time of 7.70599 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 = -185.5444637 -185.544493868 -185.544493868 Force two-norm initial, final = 0.06356 7.22692e-09 Force max component initial, final = 0.0443062 6.8449e-09 Final line search alpha, max atom move = 1 6.8449e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.792 | 6.792 | 6.792 | 0.0 | 88.14 Neigh | 0.07961 | 0.07961 | 0.07961 | 0.0 | 1.03 Comm | 0.26955 | 0.26955 | 0.26955 | 0.0 | 3.50 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.02 Other | | 0.5634 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582408 -185.53485 -185.53485 5.263806 -19.253197 15.467909 19.576706 -185.53485 0 582500 -185.53492 -185.53492 -0.49990086 -0.61932418 0.62110805 -1.5014864 -185.53492 0 582600 -185.53492 -185.53492 0.01726512 0.007435404 0.0042754761 0.040084481 -185.53492 0 582700 -185.53492 -185.53492 0.010394892 -0.037172647 -0.0043771867 0.072734511 -185.53492 0 582786 -185.53492 -185.53492 0.00020429333 -0.00051327372 0.00013719092 0.00098896281 -185.53492 0 Loop time of 4.90649 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.534851023 -185.534921067 -185.534921067 Force two-norm initial, final = 0.13223 1.52459e-05 Force max component initial, final = 0.0816344 4.12382e-06 Final line search alpha, max atom move = 1 4.12382e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.331 | 4.331 | 4.331 | 0.0 | 88.27 Neigh | 0.14515 | 0.14515 | 0.14515 | 0.0 | 2.96 Comm | 0.083147 | 0.083147 | 0.083147 | 0.0 | 1.69 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.02 Other | | 0.3463 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582786 -185.51194 -185.51194 1.4096359 -42.463689 11.320963 35.371634 -185.51194 0 582800 -185.51218 -185.51218 1.8025463 -2.8322527 7.4236505 0.81624108 -185.51218 0 582900 -185.51222 -185.51222 -0.49027733 -0.96456482 -0.20740536 -0.2988618 -185.51222 0 583000 -185.51222 -185.51222 -0.11556569 -0.10251433 -0.19314773 -0.051035001 -185.51222 0 583100 -185.51222 -185.51222 0.06408514 0.054629361 0.11349788 0.024128181 -185.51222 0 583200 -185.51222 -185.51222 0.1563358 0.12559176 0.10670087 0.23671477 -185.51222 0 583300 -185.51222 -185.51222 -0.0023586703 0.0010721052 -0.0059520215 -0.0021960946 -185.51222 0 583400 -185.51222 -185.51222 -0.00011963045 -2.2631332e-05 -0.00016861915 -0.00016764087 -185.51222 0 583500 -185.51222 -185.51222 -3.7934127e-08 5.4990924e-07 5.733148e-07 -1.2370264e-06 -185.51222 0 583501 -185.51222 -185.51222 -3.7934127e-08 5.4990924e-07 5.733148e-07 -1.2370264e-06 -185.51222 0 Loop time of 9.22539 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.511942762 -185.512224395 -185.512224395 Force two-norm initial, final = 0.237469 3.61826e-08 Force max component initial, final = 0.177081 7.94004e-09 Final line search alpha, max atom move = 0.5 3.97002e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2121 | 8.2121 | 8.2121 | 0.0 | 89.02 Neigh | 0.19078 | 0.19078 | 0.19078 | 0.0 | 2.07 Comm | 0.21217 | 0.21217 | 0.21217 | 0.0 | 2.30 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.02 Other | | 0.6086 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583501 -185.47808 -185.47808 13.324515 -44.08638 23.760654 60.299271 -185.47808 0 583600 -185.47868 -185.47868 1.7360219 2.3878732 2.0513809 0.7688117 -185.47868 0 583700 -185.47871 -185.47871 0.82468889 1.8520423 2.1618156 -1.5397912 -185.47871 0 583800 -185.47873 -185.47873 0.68622226 1.3989163 1.4143485 -0.75459806 -185.47873 0 583900 -185.47873 -185.47873 0.016593785 0.041513977 0.045202769 -0.03693539 -185.47873 0 584000 -185.47873 -185.47873 -0.087313348 -0.039981661 -0.12256645 -0.099391928 -185.47873 0 584100 -185.47873 -185.47873 0.0032317727 0.0045037063 -0.002533173 0.0077247847 -185.47873 0 584200 -185.47873 -185.47873 0.00086625217 -0.00052115117 -0.0035864292 0.0067063369 -185.47873 0 584218 -185.47873 -185.47873 9.0060144e-05 -0.00050564075 -0.00051290084 0.001288722 -185.47873 0 Loop time of 11.1363 on 1 procs for 717 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 = -185.478081536 -185.478731732 -185.478731732 Force two-norm initial, final = 0.330577 6.37665e-06 Force max component initial, final = 0.251462 5.37365e-06 Final line search alpha, max atom move = 1 5.37365e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4184 | 8.4184 | 8.4184 | 0.0 | 75.59 Neigh | 1.7534 | 1.7534 | 1.7534 | 0.0 | 15.75 Comm | 0.56386 | 0.56386 | 0.56386 | 0.0 | 5.06 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.01 Other | | 0.3989 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 438 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584218 -185.43756 -185.43756 11.620612 -58.045266 23.62009 69.287011 -185.43756 0 584300 -185.43841 -185.43841 -2.3963098 -3.6726803 -3.6903808 0.1741317 -185.43841 0 584400 -185.43844 -185.43844 0.20232404 -0.010900862 0.05574492 0.56212806 -185.43844 0 584500 -185.43844 -185.43844 0.29278376 0.15958562 0.42377268 0.29499299 -185.43844 0 584600 -185.43844 -185.43844 0.0011341304 0.023340354 -0.04771339 0.027775427 -185.43844 0 584700 -185.43844 -185.43844 -0.038032981 -0.010530297 -0.096733461 -0.0068351842 -185.43844 0 584800 -185.43844 -185.43844 -0.00016998321 0.00010893526 -0.0012194259 0.00060054103 -185.43844 0 584900 -185.43844 -185.43844 7.4208161e-06 1.5065704e-07 -1.2017449e-06 2.3313536e-05 -185.43844 0 584969 -185.43844 -185.43844 -5.0893158e-08 -1.330105e-06 1.2343072e-06 -5.6881712e-08 -185.43844 0 Loop time of 10.0737 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.437561883 -185.438441223 -185.438441223 Force two-norm initial, final = 0.394018 1.77116e-08 Force max component initial, final = 0.288978 5.55006e-09 Final line search alpha, max atom move = 0.5 2.77503e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4794 | 8.4794 | 8.4794 | 0.0 | 84.17 Neigh | 0.61719 | 0.61719 | 0.61719 | 0.0 | 6.13 Comm | 0.30101 | 0.30101 | 0.30101 | 0.0 | 2.99 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.021881 | 0.021881 | 0.021881 | 0.0 | 0.22 Other | | 0.6539 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 138 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 : 584969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584969 -185.39391 -185.39391 10.831116 -62.171127 19.354219 75.310257 -185.39391 0 585000 -185.39482 -185.39482 -1.1342144 -1.5911521 0.57452128 -2.3860124 -185.39482 0 585100 -185.39489 -185.39489 -1.071669 -0.45023454 -1.3303485 -1.4344238 -185.39489 0 585200 -185.3949 -185.3949 -0.64578334 -0.55243005 -0.87451269 -0.51040727 -185.3949 0 585300 -185.3949 -185.3949 0.14604489 -0.011304035 0.068957193 0.38048152 -185.3949 0 585400 -185.39491 -185.39491 0.0064528878 -0.003742435 -0.024643154 0.047744252 -185.39491 0 585500 -185.39491 -185.39491 0.011489292 -0.03180758 0.028142569 0.038132887 -185.39491 0 585600 -185.39491 -185.39491 0.00070895294 0.0009053637 0.0018067983 -0.0005853032 -185.39491 0 585700 -185.39491 -185.39491 5.2542288e-07 4.5790621e-06 5.6005395e-07 -3.5628475e-06 -185.39491 0 585800 -185.39491 -185.39491 -4.3068079e-05 6.805377e-05 -0.00020566577 8.4077671e-06 -185.39491 0 585886 -185.39491 -185.39491 3.1200742e-05 2.882481e-05 5.1489205e-06 5.9628495e-05 -185.39491 0 Loop time of 12.1331 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.393905227 -185.394905876 -185.394905876 Force two-norm initial, final = 0.420013 2.85195e-07 Force max component initial, final = 0.314134 2.48676e-07 Final line search alpha, max atom move = 1 2.48676e-07 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.282 | 10.282 | 10.282 | 0.0 | 84.74 Neigh | 0.6758 | 0.6758 | 0.6758 | 0.0 | 5.57 Comm | 0.27258 | 0.27258 | 0.27258 | 0.0 | 2.25 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.02 Other | | 0.9003 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 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 : 585886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585886 -185.35041 -185.35041 17.113772 -48.350704 19.33274 80.359279 -185.35041 0 585900 -185.35121 -185.35121 0.62059722 -12.730917 4.6431871 9.9495219 -185.35121 0 586000 -185.35139 -185.35139 0.59772597 0.21576658 -0.79038669 2.367798 -185.35139 0 586100 -185.35144 -185.35144 0.21189689 0.18487383 0.40905767 0.041759174 -185.35144 0 586200 -185.35144 -185.35144 0.23385641 -0.021253855 0.32757289 0.3952502 -185.35144 0 586300 -185.35144 -185.35144 0.010183938 0.0014375089 0.014445997 0.014668309 -185.35144 0 586400 -185.35144 -185.35144 0.00024113316 0.00070813946 -2.4463705e-05 3.9723724e-05 -185.35144 0 586500 -185.35144 -185.35144 1.1407314e-05 0.00022441738 -5.1984097e-05 -0.00013821134 -185.35144 0 586592 -185.35144 -185.35144 -3.9971994e-08 -7.5394836e-07 -1.4243957e-07 7.7647194e-07 -185.35144 0 Loop time of 9.61252 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.35041113 -185.351443481 -185.351443481 Force two-norm initial, final = 0.404529 1.89856e-08 Force max component initial, final = 0.33523 4.68647e-09 Final line search alpha, max atom move = 0.5 2.34323e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1503 | 8.1503 | 8.1503 | 0.0 | 84.79 Neigh | 0.58495 | 0.58495 | 0.58495 | 0.0 | 6.09 Comm | 0.28781 | 0.28781 | 0.28781 | 0.0 | 2.99 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.01 Other | | 0.5878 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 146 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586592 -185.31037 -185.31037 20.165936 -36.56117 17.884298 79.174679 -185.31037 0 586600 -185.31096 -185.31096 -3.8592634 0.28719009 -8.3995659 -3.4654144 -185.31096 0 586700 -185.31125 -185.31125 -2.9986975 -1.2794757 -2.6309907 -5.0856261 -185.31125 0 586800 -185.31128 -185.31128 -1.4481528 -2.2162828 -2.147078 0.018902344 -185.31128 0 586900 -185.31129 -185.31129 -1.1405822 -1.5417038 -1.4697206 -0.4103221 -185.31129 0 587000 -185.31129 -185.31129 -0.084351066 -0.11155262 -0.12502571 -0.016474863 -185.31129 0 587100 -185.31129 -185.31129 -0.048402373 -0.050998732 -0.0467404 -0.047467987 -185.31129 0 587200 -185.31129 -185.31129 -0.036643233 -0.044214888 -0.10804873 0.042333915 -185.31129 0 587300 -185.31129 -185.31129 0.0020848846 -0.048306332 0.068684585 -0.014123599 -185.31129 0 587400 -185.31129 -185.31129 0.0017570466 -0.0057012291 0.0034387131 0.0075336557 -185.31129 0 587500 -185.31129 -185.31129 0.0047541077 0.00071513022 0.0056440509 0.0079031419 -185.31129 0 587600 -185.31129 -185.31129 0.001685094 -0.0056059185 0.0076676578 0.0029935427 -185.31129 0 587700 -185.31129 -185.31129 -0.0040811402 -0.0078312903 -0.003968773 -0.00044335728 -185.31129 0 587800 -185.31129 -185.31129 -0.0044867399 -0.00087087006 -0.0056868196 -0.00690253 -185.31129 0 587900 -185.31129 -185.31129 -0.00015942501 -0.00038918972 0.001233326 -0.0013224113 -185.31129 0 587973 -185.31129 -185.31129 7.8306718e-05 0.00027782164 -0.0011387456 0.0010958441 -185.31129 0 Loop time of 19.0752 on 1 procs for 1381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.310367319 -185.311291083 -185.311291083 Force two-norm initial, final = 0.37621 6.85795e-06 Force max component initial, final = 0.330342 4.7516e-06 Final line search alpha, max atom move = 1 4.7516e-06 Iterations, force evaluations = 1381 2761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.206 | 16.206 | 16.206 | 0.0 | 84.96 Neigh | 1.1928 | 1.1928 | 1.1928 | 0.0 | 6.25 Comm | 0.66793 | 0.66793 | 0.66793 | 0.0 | 3.50 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.0028219 | 0.0028219 | 0.0028219 | 0.0 | 0.01 Other | | 1.005 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 354 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587973 -185.27639 -185.27639 12.036195 -40.652034 12.998622 63.761995 -185.27639 0 588000 -185.27693 -185.27693 3.9046017 9.0181941 2.5244673 0.1711436 -185.27693 0 588100 -185.27701 -185.27701 1.1096713 3.5944817 3.6640592 -3.9295268 -185.27701 0 588200 -185.27702 -185.27702 0.27714381 0.35034416 0.49747191 -0.016384645 -185.27702 0 588300 -185.27702 -185.27702 0.024838754 -0.16159853 0.15067917 0.085435616 -185.27702 0 588400 -185.27702 -185.27702 0.00048789574 -0.0040065002 -0.0070422276 0.012512415 -185.27702 0 588500 -185.27702 -185.27702 -0.00047570666 -0.0039657064 0.0064260916 -0.0038875052 -185.27702 0 588600 -185.27702 -185.27702 0.00052548885 0.00052991367 0.00066670133 0.00037985155 -185.27702 0 588700 -185.27702 -185.27702 0.00075178429 0.00054838588 0.00052457658 0.0011823904 -185.27702 0 588704 -185.27702 -185.27702 -0.00023071342 -0.00026660432 -0.00028474764 -0.00014078829 -185.27702 0 Loop time of 9.75844 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.276386491 -185.277023922 -185.277023922 Force two-norm initial, final = 0.324071 1.97209e-06 Force max component initial, final = 0.266086 1.18831e-06 Final line search alpha, max atom move = 1 1.18831e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1564 | 8.1564 | 8.1564 | 0.0 | 83.58 Neigh | 0.68159 | 0.68159 | 0.68159 | 0.0 | 6.98 Comm | 0.31904 | 0.31904 | 0.31904 | 0.0 | 3.27 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.042212 | 0.042212 | 0.042212 | 0.0 | 0.43 Other | | 0.5589 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 588704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588704 -185.25018 -185.25018 3.1856164 -48.834309 9.3335162 49.057642 -185.25018 0 588800 -185.25054 -185.25054 1.4014584 3.826712 1.8086778 -1.4310147 -185.25054 0 588900 -185.25055 -185.25055 0.056896808 -0.00835145 0.031565172 0.1474767 -185.25055 0 589000 -185.25055 -185.25055 0.24935128 0.67640416 0.44525564 -0.37360597 -185.25055 0 589100 -185.25055 -185.25055 -0.1228681 -0.39082607 0.030569269 -0.0083474938 -185.25055 0 589200 -185.25055 -185.25055 0.12322048 0.15830239 0.065657024 0.14570203 -185.25055 0 589300 -185.25055 -185.25055 -0.017075788 0.024082769 0.12248627 -0.19779641 -185.25055 0 589400 -185.25055 -185.25055 0.11093654 0.14019088 0.011189595 0.18142916 -185.25055 0 589500 -185.25055 -185.25055 0.00018485269 0.0014743092 0.0029970681 -0.0039168192 -185.25055 0 589600 -185.25055 -185.25055 -4.5686036e-07 0.00015377028 -8.0365565e-05 -7.4775291e-05 -185.25055 0 589700 -185.25055 -185.25055 -0.00029193539 2.142476e-05 -0.00076342444 -0.00013380648 -185.25055 0 589800 -185.25055 -185.25055 4.9519546e-09 1.9907338e-08 8.2097543e-09 -1.3261228e-08 -185.25055 0 589832 -185.25055 -185.25055 -3.6501589e-07 4.9680816e-07 -1.3746226e-06 -2.1723318e-07 -185.25055 0 Loop time of 14.5362 on 1 procs for 1128 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.25017906 -185.250554907 -185.250554907 Force two-norm initial, final = 0.293833 6.47654e-09 Force max component initial, final = 0.204748 5.73708e-09 Final line search alpha, max atom move = 1 5.73708e-09 Iterations, force evaluations = 1128 2255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.816 | 12.816 | 12.816 | 0.0 | 88.17 Neigh | 0.3796 | 0.3796 | 0.3796 | 0.0 | 2.61 Comm | 0.2884 | 0.2884 | 0.2884 | 0.0 | 1.98 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.0226 | 0.0226 | 0.0226 | 0.0 | 0.16 Other | | 1.029 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589832 -185.23349 -185.23349 13.854121 -10.972572 11.346041 41.188894 -185.23349 0 589900 -185.23369 -185.23369 -0.26577157 -0.75495023 -0.019484523 -0.022879957 -185.23369 0 590000 -185.2337 -185.2337 0.013703136 -0.10079445 0.062233289 0.079670568 -185.2337 0 590100 -185.2337 -185.2337 -0.00060251309 0.0005121084 -0.022981373 0.020661726 -185.2337 0 590200 -185.2337 -185.2337 0.022279525 -0.016233654 0.016319584 0.066752646 -185.2337 0 590292 -185.2337 -185.2337 0.00081047699 0.00029695097 0.001353803 0.00078067699 -185.2337 0 Loop time of 6.08836 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.233488029 -185.233700225 -185.233700225 Force two-norm initial, final = 0.186116 6.68799e-06 Force max component initial, final = 0.17192 5.65114e-06 Final line search alpha, max atom move = 1 5.65114e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1182 | 5.1182 | 5.1182 | 0.0 | 84.07 Neigh | 0.36142 | 0.36142 | 0.36142 | 0.0 | 5.94 Comm | 0.18344 | 0.18344 | 0.18344 | 0.0 | 3.01 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.02 Other | | 0.4242 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 590292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590292 -185.22651 -185.22651 18.53765 8.3856924 9.188513 38.038746 -185.22651 0 590300 -185.22658 -185.22658 -1.4477956 -1.821814 -1.7758744 -0.74569828 -185.22658 0 590400 -185.22666 -185.22666 1.2560773 0.68744505 -0.1841886 3.2649755 -185.22666 0 590500 -185.22667 -185.22667 0.090440983 -0.014526259 0.032826421 0.25302279 -185.22667 0 590600 -185.22667 -185.22667 0.034868565 0.09420387 -0.1800711 0.19047293 -185.22667 0 590700 -185.22667 -185.22667 0.029165524 0.079401195 0.024464614 -0.016369237 -185.22667 0 590800 -185.22667 -185.22667 0.012165652 0.0071192434 0.013496324 0.015881389 -185.22667 0 590900 -185.22667 -185.22667 0.00088041998 0.00078773693 0.00032009008 0.0015334329 -185.22667 0 590970 -185.22667 -185.22667 0.0028380904 0.00019461436 0.005624641 0.0026950159 -185.22667 0 Loop time of 8.82929 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.226511337 -185.226667797 -185.226667797 Force two-norm initial, final = 0.167918 2.63611e-05 Force max component initial, final = 0.158792 2.34835e-05 Final line search alpha, max atom move = 1 2.34835e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5319 | 7.5319 | 7.5319 | 0.0 | 85.31 Neigh | 0.38254 | 0.38254 | 0.38254 | 0.0 | 4.33 Comm | 0.33758 | 0.33758 | 0.33758 | 0.0 | 3.82 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.021704 | 0.021704 | 0.021704 | 0.0 | 0.25 Other | | 0.5553 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 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 : 590970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590970 -185.22972 -185.22972 -1.3168482 1.3369287 -1.2697406 -4.0177326 -185.22972 0 591000 -185.22973 -185.22973 0.0048108616 0.94715536 -0.64094187 -0.2917809 -185.22973 0 591100 -185.22973 -185.22973 0.012651301 0.032632748 -0.00010927893 0.0054304343 -185.22973 0 591200 -185.22973 -185.22973 -0.064882962 -0.087743677 -0.060908436 -0.045996773 -185.22973 0 591300 -185.22973 -185.22973 -0.0035585697 -0.013672259 4.4182167e-05 0.0029523682 -185.22973 0 591400 -185.22973 -185.22973 -0.00091344772 -0.002484073 -0.0018188454 0.0015625753 -185.22973 0 591500 -185.22973 -185.22973 0.00068718427 -0.00037007528 0.00047419437 0.0019574337 -185.22973 0 591600 -185.22973 -185.22973 0.00043245579 0.00057727106 0.00011147871 0.00060861759 -185.22973 0 591605 -185.22973 -185.22973 -0.00045968485 -2.4766046e-05 -0.00064015551 -0.00071413298 -185.22973 0 Loop time of 7.97473 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.22971801 -185.229726283 -185.229726283 Force two-norm initial, final = 0.0193501 4.01333e-06 Force max component initial, final = 0.0167747 2.98163e-06 Final line search alpha, max atom move = 1 2.98163e-06 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2201 | 7.2201 | 7.2201 | 0.0 | 90.54 Neigh | 0.040255 | 0.040255 | 0.040255 | 0.0 | 0.50 Comm | 0.22995 | 0.22995 | 0.22995 | 0.0 | 2.88 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.02 Other | | 0.4829 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 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 : 591605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591605 -185.24202 -185.24202 -6.4156748 7.8227216 -5.2322961 -21.83745 -185.24202 0 591700 -185.24209 -185.24209 0.017819115 -0.48943907 0.14229024 0.40060617 -185.24209 0 591800 -185.24209 -185.24209 -0.0066834135 -0.131416 -0.011292369 0.12265813 -185.24209 0 591900 -185.2421 -185.2421 -0.016247768 -0.027136461 -0.14174415 0.1201373 -185.2421 0 592000 -185.2421 -185.2421 0.063950301 0.079386494 0.0665611 0.045903308 -185.2421 0 592100 -185.2421 -185.2421 0.00034179521 0.00065571109 0.00041444973 -4.4775175e-05 -185.2421 0 592200 -185.2421 -185.2421 0.0003567523 -0.00027891312 0.0013047602 4.4409806e-05 -185.2421 0 592300 -185.2421 -185.2421 1.3675064e-05 -5.0747103e-06 1.6669949e-05 2.9429952e-05 -185.2421 0 592400 -185.2421 -185.2421 3.0637725e-06 -2.9885378e-06 1.0069676e-05 2.1101789e-06 -185.2421 0 592500 -185.2421 -185.2421 5.3477017e-08 5.8599614e-08 4.6515776e-08 5.5315661e-08 -185.2421 0 592524 -185.2421 -185.2421 9.7438464e-09 1.209923e-08 6.8483855e-09 1.0283924e-08 -185.2421 0 Loop time of 11.6593 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.242016368 -185.242095431 -185.242095431 Force two-norm initial, final = 0.100869 1.00189e-10 Force max component initial, final = 0.0911739 5.05106e-11 Final line search alpha, max atom move = 1 5.05106e-11 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 89.00 Neigh | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.91 Comm | 0.19683 | 0.19683 | 0.19683 | 0.0 | 1.69 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.022297 | 0.022297 | 0.022297 | 0.0 | 0.19 Other | | 0.9571 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592524 -185.26301 -185.26301 -3.1681074 27.595546 -10.144733 -26.955136 -185.26301 0 592600 -185.26323 -185.26323 0.20294372 0.23560847 0.14241997 0.23080274 -185.26323 0 592700 -185.26324 -185.26324 -0.060250074 0.17760369 -0.037403044 -0.32095086 -185.26324 0 592800 -185.26324 -185.26324 -0.19229282 0.39996773 -0.12013301 -0.85671318 -185.26324 0 592900 -185.26324 -185.26324 -0.015487781 -0.0067902126 -0.053738327 0.014065196 -185.26324 0 593000 -185.26324 -185.26324 0.00098738317 0.0021578862 0.0014458603 -0.000641597 -185.26324 0 593009 -185.26324 -185.26324 -4.2842797e-05 0.00060459839 1.5641135e-05 -0.00074876792 -185.26324 0 Loop time of 6.42368 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.263012838 -185.263239344 -185.263239344 Force two-norm initial, final = 0.1691 9.51116e-06 Force max component initial, final = 0.115207 3.12617e-06 Final line search alpha, max atom move = 1 3.12617e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.371 | 5.371 | 5.371 | 0.0 | 83.61 Neigh | 0.36924 | 0.36924 | 0.36924 | 0.0 | 5.75 Comm | 0.16499 | 0.16499 | 0.16499 | 0.0 | 2.57 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.02 Other | | 0.5173 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 593009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593009 -185.29276 -185.29276 -14.387903 31.897408 -13.519716 -61.541401 -185.29276 0 593100 -185.29327 -185.29327 4.1442202 5.1188011 4.7146653 2.5991941 -185.29327 0 593200 -185.29329 -185.29329 -0.95018383 -0.95156858 -1.669395 -0.22958791 -185.29329 0 593300 -185.29329 -185.29329 0.044352977 0.26496713 0.1561596 -0.2880678 -185.29329 0 593400 -185.29329 -185.29329 0.0021040117 0.002079396 0.0022055506 0.0020270885 -185.29329 0 593473 -185.29329 -185.29329 0.00014190215 0.00046693496 7.7810623e-05 -0.00011903913 -185.29329 0 Loop time of 6.66626 on 1 procs for 464 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.292762811 -185.293289841 -185.293289841 Force two-norm initial, final = 0.297844 2.0397e-06 Force max component initial, final = 0.256907 1.94863e-06 Final line search alpha, max atom move = 1 1.94863e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1456 | 5.1456 | 5.1456 | 0.0 | 77.19 Neigh | 0.81399 | 0.81399 | 0.81399 | 0.0 | 12.21 Comm | 0.29268 | 0.29268 | 0.29268 | 0.0 | 4.39 Output | 0.020503 | 0.020503 | 0.020503 | 0.0 | 0.31 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.01 Other | | 0.3925 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 176 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 : 593473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593473 -185.32931 -185.32931 -10.437764 42.994049 -14.041124 -60.266215 -185.32931 0 593500 -185.3299 -185.3299 1.6491273 4.4423171 1.5380895 -1.0330247 -185.3299 0 593600 -185.33004 -185.33004 1.7789117 1.5107398 1.3313243 2.494671 -185.33004 0 593700 -185.33006 -185.33006 -0.8762952 -0.037668555 -1.5572349 -1.0339821 -185.33006 0 593800 -185.33006 -185.33006 -0.013412311 -0.031782363 0.013650528 -0.022105099 -185.33006 0 593900 -185.33006 -185.33006 0.024037654 0.012195076 0.095960554 -0.03604267 -185.33006 0 594000 -185.33006 -185.33006 -3.2675795e-05 1.037723e-05 -3.2872358e-05 -7.5532257e-05 -185.33006 0 594100 -185.33006 -185.33006 -4.9772536e-05 -4.3137486e-05 -5.8441878e-05 -4.7738243e-05 -185.33006 0 594154 -185.33006 -185.33006 -3.398213e-07 -2.6124716e-07 -6.1531756e-07 -1.4289917e-07 -185.33006 0 Loop time of 9.1836 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.329309376 -185.330059286 -185.330059286 Force two-norm initial, final = 0.318675 6.14899e-09 Force max component initial, final = 0.251548 2.56808e-09 Final line search alpha, max atom move = 1 2.56808e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.717 | 7.717 | 7.717 | 0.0 | 84.03 Neigh | 0.56364 | 0.56364 | 0.56364 | 0.0 | 6.14 Comm | 0.21596 | 0.21596 | 0.21596 | 0.0 | 2.35 Output | 0.016497 | 0.016497 | 0.016497 | 0.0 | 0.18 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.02 Other | | 0.6691 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 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 : 594154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594154 -185.37107 -185.37107 -16.20762 42.890924 -21.105996 -70.407787 -185.37107 0 594200 -185.37194 -185.37194 0.23815839 -3.0619664 -3.9437964 7.720238 -185.37194 0 594300 -185.37199 -185.37199 -1.4571875 -2.7783136 -2.4684574 0.87520849 -185.37199 0 594400 -185.37202 -185.37202 -0.99132943 -1.8256107 -1.9765186 0.82814097 -185.37202 0 594500 -185.37203 -185.37203 -0.37910647 -0.72079911 -0.66091858 0.24439827 -185.37203 0 594600 -185.37203 -185.37203 -0.45453907 0.82075432 0.063238816 -2.2476103 -185.37203 0 594700 -185.37203 -185.37203 -0.0077146133 -0.014526722 -0.0082926123 -0.00032450516 -185.37203 0 594800 -185.37203 -185.37203 -0.0011120996 -0.0032376998 0.0018243761 -0.0019229751 -185.37203 0 594833 -185.37203 -185.37203 0.0016060568 0.0049208455 -0.001342497 0.0012398219 -185.37203 0 Loop time of 10.5917 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.37106979 -185.372034839 -185.372034839 Force two-norm initial, final = 0.360037 2.19573e-05 Force max component initial, final = 0.293825 2.05269e-05 Final line search alpha, max atom move = 1 2.05269e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8747 | 7.8747 | 7.8747 | 0.0 | 74.35 Neigh | 1.7886 | 1.7886 | 1.7886 | 0.0 | 16.89 Comm | 0.35005 | 0.35005 | 0.35005 | 0.0 | 3.30 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.01 Other | | 0.5767 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 429 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594833 -185.41502 -185.41502 -18.777063 51.170937 -20.825762 -86.676365 -185.41502 0 594900 -185.41605 -185.41605 -5.0177545 -5.460773 -6.6110844 -2.9814062 -185.41605 0 595000 -185.41613 -185.41613 -1.4257994 -3.1340453 -2.7420935 1.5987407 -185.41613 0 595100 -185.41617 -185.41617 -1.3493518 -2.4853314 -2.5794874 1.0167632 -185.41617 0 595200 -185.41618 -185.41618 0.0032096603 0.18483501 0.20145997 -0.376666 -185.41618 0 595300 -185.41618 -185.41618 0.26477144 0.21047564 0.29312511 0.29071357 -185.41618 0 595400 -185.41618 -185.41618 -0.015323207 -0.016115786 -0.015268431 -0.014585403 -185.41618 0 595500 -185.41618 -185.41618 0.024501559 0.076826071 0.04932139 -0.052642783 -185.41618 0 595600 -185.41618 -185.41618 -0.011359855 -0.010286834 -0.0080132963 -0.015779433 -185.41618 0 595700 -185.41618 -185.41618 -1.1340388e-05 -7.2352942e-05 -5.9060159e-05 9.7391937e-05 -185.41618 0 595726 -185.41618 -185.41618 -6.7470329e-06 -7.7722756e-06 -7.4572457e-06 -5.0115774e-06 -185.41618 0 Loop time of 13.4984 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.41501847 -185.41617868 -185.41617868 Force two-norm initial, final = 0.433371 5.3872e-08 Force max component initial, final = 0.361653 3.24129e-08 Final line search alpha, max atom move = 1 3.24129e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6444 | 9.6444 | 9.6444 | 0.0 | 71.45 Neigh | 2.1782 | 2.1782 | 2.1782 | 0.0 | 16.14 Comm | 0.76282 | 0.76282 | 0.76282 | 0.0 | 5.65 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.022242 | 0.022242 | 0.022242 | 0.0 | 0.16 Other | | 0.8904 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 468 Dangerous builds = 361 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595726 -185.45781 -185.45781 -14.01307 51.893428 -19.190958 -74.741681 -185.45781 0 595800 -185.4587 -185.4587 1.6298069 -0.42973918 0.090061262 5.2290986 -185.4587 0 595900 -185.45875 -185.45875 2.6447515 1.8038051 1.6867275 4.443722 -185.45875 0 596000 -185.45878 -185.45878 1.640018 0.9107503 0.98284022 3.0264633 -185.45878 0 596100 -185.45878 -185.45878 0.18642292 0.099433093 0.095898384 0.36393727 -185.45878 0 596200 -185.45878 -185.45878 -0.0044376553 -0.032327721 -0.0084340677 0.027448822 -185.45878 0 596300 -185.45878 -185.45878 0.0019632738 0.0020198094 0.0024028575 0.0014671546 -185.45878 0 596400 -185.45878 -185.45878 -0.00036251751 0.00052403558 -0.00058110051 -0.0010304876 -185.45878 0 596500 -185.45878 -185.45878 0.0001918331 4.9988551e-05 0.00031030213 0.00021520862 -185.45878 0 596600 -185.45878 -185.45878 0.00012176282 0.00026695868 -4.3739523e-06 0.00010270372 -185.45878 0 596700 -185.45878 -185.45878 1.2148375e-05 2.5747267e-05 5.3365528e-05 -4.2667669e-05 -185.45878 0 596800 -185.45878 -185.45878 7.0145293e-08 2.8486473e-07 2.7651867e-07 -3.5094751e-07 -185.45878 0 596822 -185.45878 -185.45878 2.3362886e-08 -5.1619821e-08 1.3821172e-07 -1.6503243e-08 -185.45878 0 Loop time of 16.034 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.457807972 -185.458784216 -185.458784216 Force two-norm initial, final = 0.392476 7.98052e-10 Force max component initial, final = 0.311794 5.76579e-10 Final line search alpha, max atom move = 1 5.76579e-10 Iterations, force evaluations = 1096 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.54 | 12.54 | 12.54 | 0.0 | 78.21 Neigh | 2.0321 | 2.0321 | 2.0321 | 0.0 | 12.67 Comm | 0.45234 | 0.45234 | 0.45234 | 0.0 | 2.82 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0022473 | 0.0022473 | 0.0022473 | 0.0 | 0.01 Other | | 1.007 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22489 ave 22489 max 22489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22489 Ave neighs/atom = 193.871 Neighbor list builds = 470 Dangerous builds = 367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596822 -185.4957 -185.4957 -20.411885 42.759945 -27.538382 -76.457216 -185.4957 0 596900 -185.49658 -185.49658 -2.781633 -4.0264309 -4.7045566 0.38608839 -185.49658 0 597000 -185.49664 -185.49664 -2.2271712 -2.2457073 -0.61630419 -3.8195019 -185.49664 0 597100 -185.49665 -185.49665 -0.040809582 -0.18251741 0.023460967 0.036627695 -185.49665 0 597200 -185.49665 -185.49665 0.031547046 0.050813565 0.0016645818 0.04216299 -185.49665 0 597300 -185.49665 -185.49665 0.0022916127 0.0027350799 0.0024488366 0.0016909216 -185.49665 0 Loop time of 6.81376 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.495704488 -185.496646715 -185.496646715 Force two-norm initial, final = 0.386977 2.77681e-05 Force max component initial, final = 0.318907 1.14024e-05 Final line search alpha, max atom move = 1 1.14024e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3148 | 5.3148 | 5.3148 | 0.0 | 78.00 Neigh | 0.85185 | 0.85185 | 0.85185 | 0.0 | 12.50 Comm | 0.21099 | 0.21099 | 0.21099 | 0.0 | 3.10 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.01 Other | | 0.4351 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22513 ave 22513 max 22513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22513 Ave neighs/atom = 194.078 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597300 -185.52534 -185.52534 -3.3520937 42.376718 -15.055805 -37.377194 -185.52534 0 597400 -185.52585 -185.52585 3.1324112 3.6147864 2.9990391 2.783408 -185.52585 0 597500 -185.52589 -185.52589 -0.26480972 -1.1660504 -0.91297254 1.2845938 -185.52589 0 597600 -185.52589 -185.52589 -0.2267923 -0.40619666 -0.11942819 -0.15475205 -185.52589 0 597700 -185.52589 -185.52589 -0.0090829878 0.13975891 -0.13156143 -0.035446449 -185.52589 0 597800 -185.52589 -185.52589 0.024695836 0.017068783 0.032728785 0.02428994 -185.52589 0 597900 -185.52589 -185.52589 -8.2772454e-05 0.00074193797 0.0013737852 -0.0023640405 -185.52589 0 598000 -185.52589 -185.52589 -4.5821486e-06 -8.6753384e-05 7.2200707e-05 8.0623047e-07 -185.52589 0 598100 -185.52589 -185.52589 -1.2900306e-07 -1.600378e-07 -1.4211153e-07 -8.4859837e-08 -185.52589 0 598160 -185.52589 -185.52589 -9.6889204e-10 -7.9255328e-10 -9.2014535e-10 -1.1939775e-09 -185.52589 0 Loop time of 11.6713 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.52534407 -185.525893964 -185.525893964 Force two-norm initial, final = 0.247193 1.09724e-11 Force max component initial, final = 0.176719 4.97975e-12 Final line search alpha, max atom move = 1 4.97975e-12 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4797 | 9.4797 | 9.4797 | 0.0 | 81.22 Neigh | 0.84884 | 0.84884 | 0.84884 | 0.0 | 7.27 Comm | 0.46901 | 0.46901 | 0.46901 | 0.0 | 4.02 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.02 Other | | 0.8717 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 180 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 : 598160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598160 -185.54325 -185.54325 4.4124727 38.165139 -8.6550048 -16.272716 -185.54325 0 598200 -185.54338 -185.54338 0.23755546 0.74523612 2.1635303 -2.1961001 -185.54338 0 598300 -185.5434 -185.5434 -0.10689094 -0.2564598 -0.14120569 0.076992674 -185.5434 0 598400 -185.54341 -185.54341 -0.20830824 -0.17036106 -0.0065702571 -0.4479934 -185.54341 0 598500 -185.54341 -185.54341 -0.14828545 0.16041114 -0.20030076 -0.40496672 -185.54341 0 598600 -185.54341 -185.54341 -0.12471995 -0.05399298 0.045820897 -0.36598777 -185.54341 0 598700 -185.54341 -185.54341 0.0080073671 -0.0034778363 -0.0049619127 0.03246185 -185.54341 0 598800 -185.54341 -185.54341 0.0042152016 0.0092874692 0.024194502 -0.020836367 -185.54341 0 598900 -185.54341 -185.54341 0.027551033 0.030237706 0.041018932 0.011396461 -185.54341 0 599000 -185.54341 -185.54341 0.0013933341 -0.00062629992 0.0037768331 0.0010294691 -185.54341 0 599100 -185.54341 -185.54341 7.3887177e-06 3.1751216e-06 1.3044967e-05 5.9460642e-06 -185.54341 0 599200 -185.54341 -185.54341 4.0321741e-07 1.1751145e-06 -4.4707296e-07 4.8161065e-07 -185.54341 0 599269 -185.54341 -185.54341 3.4834309e-08 7.9351573e-08 -9.1652657e-09 3.431662e-08 -185.54341 0 Loop time of 14.4473 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 = -185.543250421 -185.543406964 -185.543406964 Force two-norm initial, final = 0.178302 7.63617e-10 Force max component initial, final = 0.159134 3.30804e-10 Final line search alpha, max atom move = 1 3.30804e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.759 | 12.759 | 12.759 | 0.0 | 88.32 Neigh | 0.46933 | 0.46933 | 0.46933 | 0.0 | 3.25 Comm | 0.29459 | 0.29459 | 0.29459 | 0.0 | 2.04 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.022619 | 0.022619 | 0.022619 | 0.0 | 0.16 Other | | 0.9009 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 599269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599269 -185.5462 -185.5462 1.152718 16.78717 -12.230433 -1.0985829 -185.5462 0 599300 -185.54622 -185.54622 -0.32755265 -0.1676 -0.62715852 -0.18789944 -185.54622 0 599400 -185.54622 -185.54622 -0.0039328471 -0.033431405 0.012038791 0.0095940725 -185.54622 0 599500 -185.54622 -185.54622 0.15360944 0.060259563 0.23265105 0.16791769 -185.54622 0 599600 -185.54622 -185.54622 0.0078755324 -0.019612279 0.014816442 0.028422435 -185.54622 0 599700 -185.54622 -185.54622 -0.027080767 0.039470265 -0.032367578 -0.088344989 -185.54622 0 599800 -185.54622 -185.54622 -0.002780571 -0.0095512509 -0.0040931671 0.0053027051 -185.54622 0 599900 -185.54622 -185.54622 5.8188212e-05 1.1308435e-05 4.1799151e-05 0.00012145705 -185.54622 0 600000 -185.54622 -185.54622 1.1023206e-05 1.1615614e-05 1.3073959e-05 8.3800449e-06 -185.54622 0 600021 -185.54622 -185.54622 9.3263262e-08 -1.8274068e-07 -1.218472e-06 1.6810025e-06 -185.54622 0 Loop time of 9.51362 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 = -185.546202914 -185.546222716 -185.546222716 Force two-norm initial, final = 0.0870691 1.48467e-08 Force max component initial, final = 0.0699984 7.00949e-09 Final line search alpha, max atom move = 1 7.00949e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5803 | 8.5803 | 8.5803 | 0.0 | 90.19 Neigh | 0.07639 | 0.07639 | 0.07639 | 0.0 | 0.80 Comm | 0.20415 | 0.20415 | 0.20415 | 0.0 | 2.15 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.02 Other | | 0.651 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600021 -185.53317 -185.53317 10.505292 2.1844812 -6.1165765 35.447972 -185.53317 0 600100 -185.53331 -185.53331 -0.66603504 -1.1937585 -0.90692238 0.1025758 -185.53331 0 600200 -185.53331 -185.53331 0.3645789 0.39973702 0.65193363 0.042066043 -185.53331 0 600300 -185.53331 -185.53331 0.078208484 0.049526122 0.079751335 0.105348 -185.53331 0 600400 -185.53331 -185.53331 0.00017035488 0.025798963 -0.016901038 -0.0083868596 -185.53331 0 600500 -185.53331 -185.53331 0.00012330191 -0.00010021098 0.00035498541 0.0001151313 -185.53331 0 600533 -185.53331 -185.53331 -0.0013515751 -0.0019269817 -0.0010446162 -0.0010831274 -185.53331 0 Loop time of 6.76861 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.533174689 -185.533314357 -185.533314357 Force two-norm initial, final = 0.151613 1.03074e-05 Force max component initial, final = 0.147808 8.03581e-06 Final line search alpha, max atom move = 1 8.03581e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7804 | 5.7804 | 5.7804 | 0.0 | 85.40 Neigh | 0.35572 | 0.35572 | 0.35572 | 0.0 | 5.26 Comm | 0.23985 | 0.23985 | 0.23985 | 0.0 | 3.54 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.021465 | 0.021465 | 0.021465 | 0.0 | 0.32 Other | | 0.371 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600533 -185.50482 -185.50482 9.6338035 -14.235034 -5.2771666 48.413611 -185.50482 0 600600 -185.50522 -185.50522 -0.28400543 2.7499481 1.247544 -4.8495084 -185.50522 0 600700 -185.50525 -185.50525 0.15511802 0.29670506 0.41754272 -0.24889373 -185.50525 0 600800 -185.50525 -185.50525 0.021926571 0.022751885 -0.065920939 0.10894877 -185.50525 0 600900 -185.50525 -185.50525 0.0014097153 0.015247687 -0.024285011 0.01326647 -185.50525 0 601000 -185.50525 -185.50525 -0.0013040691 0.003920947 -0.0057928661 -0.0020402883 -185.50525 0 601100 -185.50525 -185.50525 -0.00012115369 -0.00021994483 0.00074806995 -0.0008915862 -185.50525 0 601200 -185.50525 -185.50525 -4.6247368e-06 9.988113e-06 1.2837663e-06 -2.514609e-05 -185.50525 0 601300 -185.50525 -185.50525 5.5916068e-10 -2.2099484e-09 3.3914819e-09 4.9594844e-10 -185.50525 0 601400 -185.50525 -185.50525 -9.5374927e-10 -9.5618549e-10 -3.2367052e-09 1.3316428e-09 -185.50525 0 601422 -185.50525 -185.50525 1.1832018e-10 -6.435229e-11 3.4636851e-11 3.8467599e-10 -185.50525 0 Loop time of 11.8014 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.504815724 -185.505249258 -185.505249258 Force two-norm initial, final = 0.215345 2.27038e-12 Force max component initial, final = 0.20189 1.604e-12 Final line search alpha, max atom move = 1 1.604e-12 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.19 | 10.19 | 10.19 | 0.0 | 86.35 Neigh | 0.56178 | 0.56178 | 0.56178 | 0.0 | 4.76 Comm | 0.39122 | 0.39122 | 0.39122 | 0.0 | 3.32 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.02 Other | | 0.6561 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 144 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 : 601422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601422 -185.46383 -185.46383 13.953713 -28.235976 -1.468168 71.565282 -185.46383 0 601500 -185.46467 -185.46467 -1.7589589 -2.7040276 -2.9507992 0.37795013 -185.46467 0 601600 -185.4647 -185.4647 -1.8802203 -1.7437231 -1.3490138 -2.547924 -185.4647 0 601700 -185.4647 -185.4647 -0.044218085 -0.060804047 -0.058843225 -0.013006984 -185.4647 0 601800 -185.4647 -185.4647 -0.0015036774 0.010656014 -0.0085188747 -0.0066481715 -185.4647 0 601900 -185.4647 -185.4647 0.00015892158 -0.00033555263 0.00087966671 -6.7349318e-05 -185.4647 0 602000 -185.4647 -185.4647 -9.5749825e-05 -0.00032100528 9.6807725e-05 -6.3051918e-05 -185.4647 0 602100 -185.4647 -185.4647 -5.3138275e-06 -3.2995327e-06 -5.7295778e-06 -6.912372e-06 -185.4647 0 602200 -185.4647 -185.4647 -3.7534725e-08 -2.1304451e-07 1.824159e-07 -8.1975564e-08 -185.4647 0 602300 -185.4647 -185.4647 -4.4602268e-08 -6.9369432e-08 -2.2120878e-08 -4.2316493e-08 -185.4647 0 602335 -185.4647 -185.4647 5.8531138e-09 1.4341769e-09 -1.3314362e-08 2.9439526e-08 -185.4647 0 Loop time of 11.955 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.463826441 -185.464697071 -185.464697071 Force two-norm initial, final = 0.326182 1.37671e-10 Force max component initial, final = 0.29847 1.22762e-10 Final line search alpha, max atom move = 1 1.22762e-10 Iterations, force evaluations = 913 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.206 | 10.206 | 10.206 | 0.0 | 85.37 Neigh | 0.65624 | 0.65624 | 0.65624 | 0.0 | 5.49 Comm | 0.20641 | 0.20641 | 0.20641 | 0.0 | 1.73 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.022213 | 0.022213 | 0.022213 | 0.0 | 0.19 Other | | 0.8643 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602335 -185.41358 -185.41358 21.343969 -33.576346 4.0455762 93.562676 -185.41358 0 602400 -185.4149 -185.4149 5.7134299 2.8162872 4.9293193 9.3946832 -185.4149 0 602500 -185.41495 -185.41495 -2.1835584 -2.2953149 -1.1729024 -3.082458 -185.41495 0 602600 -185.41495 -185.41495 -0.21794522 -0.4752236 -0.23612908 0.057517023 -185.41495 0 602700 -185.41495 -185.41495 0.00097314185 0.016347519 -0.004124186 -0.0093039078 -185.41495 0 602800 -185.41495 -185.41495 -0.0032892485 -0.0024626388 -0.0037371928 -0.0036679138 -185.41495 0 602900 -185.41495 -185.41495 -0.0041105119 -0.0061485831 0.0025787267 -0.0087616792 -185.41495 0 602959 -185.41495 -185.41495 0.00028991699 0.00050155877 0.00030119126 6.7000938e-05 -185.41495 0 Loop time of 8.72999 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.41357604 -185.414954318 -185.414954318 Force two-norm initial, final = 0.421344 2.53146e-06 Force max component initial, final = 0.390262 2.09296e-06 Final line search alpha, max atom move = 1 2.09296e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8581 | 6.8581 | 6.8581 | 0.0 | 78.56 Neigh | 1.0682 | 1.0682 | 1.0682 | 0.0 | 12.24 Comm | 0.21714 | 0.21714 | 0.21714 | 0.0 | 2.49 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.01 Other | | 0.585 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 188 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 : 602959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602959 -185.35817 -185.35817 11.211021 -56.00562 -5.6305664 95.26925 -185.35817 0 603000 -185.35957 -185.35957 5.770208 -2.4985857 9.1121027 10.697107 -185.35957 0 603100 -185.35967 -185.35967 -0.3220797 -0.12274753 -1.3040773 0.46058575 -185.35967 0 603200 -185.35968 -185.35968 0.27928197 0.58809388 0.84298127 -0.59322926 -185.35968 0 603300 -185.35968 -185.35968 0.083322635 0.170021 0.25037157 -0.17042467 -185.35968 0 603400 -185.35968 -185.35968 0.0075749953 0.0027625651 -0.0010338761 0.020996297 -185.35968 0 603500 -185.35968 -185.35968 -0.00021348034 -0.0015262515 -0.0023062453 0.0031920558 -185.35968 0 603600 -185.35968 -185.35968 0.00014670127 7.1190295e-05 0.00022626175 0.00014265177 -185.35968 0 603700 -185.35968 -185.35968 3.9356089e-07 3.1973724e-06 1.4748484e-06 -3.4915381e-06 -185.35968 0 603800 -185.35968 -185.35968 1.2893363e-09 -3.4711955e-09 5.3449658e-09 1.9942386e-09 -185.35968 0 603875 -185.35968 -185.35968 6.3017058e-10 7.1037245e-10 3.258382e-10 8.5430109e-10 -185.35968 0 Loop time of 12.1981 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 = -185.358165537 -185.359679678 -185.359679678 Force two-norm initial, final = 0.468284 5.85785e-12 Force max component initial, final = 0.397458 3.5632e-12 Final line search alpha, max atom move = 1 3.5632e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.787 | 10.787 | 10.787 | 0.0 | 88.43 Neigh | 0.38364 | 0.38364 | 0.38364 | 0.0 | 3.15 Comm | 0.33138 | 0.33138 | 0.33138 | 0.0 | 2.72 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.001878 | 0.001878 | 0.001878 | 0.0 | 0.02 Other | | 0.6941 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 603875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603875 -185.33346 -185.33346 14.991755 5.1424555 -13.066864 52.899673 -185.33346 0 603900 -185.33381 -185.33381 0.731505 0.36820759 1.6019655 0.22434186 -185.33381 0 604000 -185.33385 -185.33385 1.0723763 0.85411935 0.82887382 1.5341356 -185.33385 0 604100 -185.33386 -185.33386 0.1347418 0.41141596 -0.81492247 0.80773191 -185.33386 0 604200 -185.33386 -185.33386 0.00035874961 0.0048349328 0.0034060539 -0.0071647379 -185.33386 0 604300 -185.33386 -185.33386 0.0020068762 -0.0063362383 0.010913432 0.0014434351 -185.33386 0 604400 -185.33386 -185.33386 6.5946445e-05 7.3201177e-05 7.5017321e-05 4.9620837e-05 -185.33386 0 604414 -185.33386 -185.33386 2.8287408e-05 3.2046296e-06 2.8300017e-05 5.3357578e-05 -185.33386 0 Loop time of 7.55568 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 = -185.33345981 -185.333862841 -185.333862841 Force two-norm initial, final = 0.231679 2.57433e-07 Force max component initial, final = 0.22072 2.2262e-07 Final line search alpha, max atom move = 1 2.2262e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7797 | 5.7797 | 5.7797 | 0.0 | 76.49 Neigh | 1.0807 | 1.0807 | 1.0807 | 0.0 | 14.30 Comm | 0.16499 | 0.16499 | 0.16499 | 0.0 | 2.18 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.017438 | 0.017438 | 0.017438 | 0.0 | 0.23 Other | | 0.5127 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 604414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604414 -185.27189 -185.27189 13.19748 -59.165593 -4.4113105 103.16934 -185.27189 0 604500 -185.27355 -185.27355 4.1923202 6.4483437 2.906334 3.222283 -185.27355 0 604600 -185.2736 -185.2736 -1.5659304 -0.2506589 -0.94667744 -3.500455 -185.2736 0 604700 -185.27363 -185.27363 -1.4534546 -0.66392388 0.011541197 -3.7079811 -185.27363 0 604800 -185.27364 -185.27364 -0.017525867 -0.01494697 -0.093665435 0.056034804 -185.27364 0 604900 -185.27364 -185.27364 -0.085665246 -0.2727755 -0.14162082 0.15740059 -185.27364 0 605000 -185.27364 -185.27364 -0.073430845 -0.12407781 -0.090905346 -0.0053093791 -185.27364 0 605100 -185.27364 -185.27364 -0.062863582 -0.068787059 -0.094429886 -0.0253738 -185.27364 0 605200 -185.27364 -185.27364 0.025821801 0.029261559 0.10926987 -0.061066029 -185.27364 0 605300 -185.27364 -185.27364 0.044152713 0.014654242 0.056216109 0.061587787 -185.27364 0 605400 -185.27364 -185.27364 -0.0090320708 -0.0050893053 0.0098099099 -0.031816817 -185.27364 0 605500 -185.27364 -185.27364 2.5199283e-05 9.1272839e-05 -1.1833202e-05 -3.8417889e-06 -185.27364 0 605600 -185.27364 -185.27364 2.0519819e-05 1.275113e-05 1.5348184e-05 3.3460143e-05 -185.27364 0 605601 -185.27364 -185.27364 -7.7293522e-06 -0.00015175727 0.00014568173 -1.7112511e-05 -185.27364 0 Loop time of 17.3514 on 1 procs for 1187 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.271886071 -185.273643168 -185.273643168 Force two-norm initial, final = 0.50409 8.82777e-07 Force max component initial, final = 0.430527 6.33572e-07 Final line search alpha, max atom move = 1 6.33572e-07 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.539 | 13.539 | 13.539 | 0.0 | 78.03 Neigh | 2.2688 | 2.2688 | 2.2688 | 0.0 | 13.08 Comm | 0.40165 | 0.40165 | 0.40165 | 0.0 | 2.31 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.0024421 | 0.0024421 | 0.0024421 | 0.0 | 0.01 Other | | 1.139 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 526 Dangerous builds = 459 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605601 -185.21473 -185.21473 14.202931 -56.503243 -0.94403652 100.05607 -185.21473 0 605700 -185.21647 -185.21647 1.4477865 2.3478608 4.1317326 -2.1362339 -185.21647 0 605800 -185.21654 -185.21654 0.077076094 -0.34766725 1.5526083 -0.97371281 -185.21654 0 605900 -185.21654 -185.21654 -0.33937136 -0.60308482 -0.34878141 -0.066247859 -185.21654 0 606000 -185.21654 -185.21654 -0.35255077 -0.42361632 -0.48072643 -0.15330955 -185.21654 0 606100 -185.21654 -185.21654 0.18756873 0.20143093 0.2013566 0.15991865 -185.21654 0 606200 -185.21654 -185.21654 0.10187802 0.079252711 0.083977755 0.14240358 -185.21654 0 606300 -185.21654 -185.21654 0.056162579 0.026052825 0.022645879 0.11978903 -185.21654 0 606400 -185.21654 -185.21654 0.010458806 0.012067213 -0.0093102989 0.028619503 -185.21654 0 606500 -185.21654 -185.21654 0.0021743746 0.002688916 0.0020170809 0.0018171269 -185.21654 0 606600 -185.21654 -185.21654 1.1948851e-06 6.0653973e-06 1.8555812e-05 -2.1036554e-05 -185.21654 0 606700 -185.21654 -185.21654 -1.9475263e-05 -2.2908115e-05 -1.5967138e-05 -1.9550537e-05 -185.21654 0 606800 -185.21654 -185.21654 -8.1333681e-09 -3.4985165e-09 -8.7380574e-09 -1.216353e-08 -185.21654 0 606900 -185.21654 -185.21654 -1.8473347e-10 -3.8388852e-10 1.7864374e-09 -1.9567493e-09 -185.21654 0 606945 -185.21654 -185.21654 -3.2101952e-09 -7.8345717e-09 -7.9428522e-09 6.1468381e-09 -185.21654 0 Loop time of 17.7168 on 1 procs for 1344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.214733491 -185.216544848 -185.216544848 Force two-norm initial, final = 0.48676 5.44591e-11 Force max component initial, final = 0.417594 3.31558e-11 Final line search alpha, max atom move = 1 3.31558e-11 Iterations, force evaluations = 1344 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.54 | 15.54 | 15.54 | 0.0 | 87.71 Neigh | 0.71631 | 0.71631 | 0.71631 | 0.0 | 4.04 Comm | 0.46756 | 0.46756 | 0.46756 | 0.0 | 2.64 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.023161 | 0.023161 | 0.023161 | 0.0 | 0.13 Other | | 0.9696 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 186 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 : 606945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606945 -185.16392 -185.16392 22.187961 -44.304813 7.3440844 103.52461 -185.16392 0 607000 -185.16548 -185.16548 -4.2855639 -9.7275626 -8.1952029 5.066074 -185.16548 0 607100 -185.16555 -185.16555 -3.4655597 -2.4368044 -1.8882576 -6.0716171 -185.16555 0 607200 -185.1656 -185.1656 -2.0240772 -1.0884753 -1.5942084 -3.3895479 -185.1656 0 607300 -185.1656 -185.1656 0.50156477 1.1171239 0.31812066 0.06944973 -185.1656 0 607400 -185.1656 -185.1656 -0.0012143201 -0.010976717 -0.0047669274 0.012100684 -185.1656 0 607500 -185.1656 -185.1656 -0.013556602 -0.021762821 -0.014706416 -0.004200569 -185.1656 0 607600 -185.1656 -185.1656 0.0017545021 0.010198908 0.021826579 -0.026761982 -185.1656 0 607700 -185.1656 -185.1656 0.026771336 0.061701792 0.031415101 -0.012802885 -185.1656 0 607784 -185.1656 -185.1656 -5.5087741e-05 0.00012601698 -0.00053828446 0.00024700426 -185.1656 0 Loop time of 12.3627 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.163922585 -185.16560434 -185.16560434 Force two-norm initial, final = 0.477315 6.09848e-06 Force max component initial, final = 0.432183 2.24768e-06 Final line search alpha, max atom move = 1 2.24768e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.376 | 9.376 | 9.376 | 0.0 | 75.84 Neigh | 1.7229 | 1.7229 | 1.7229 | 0.0 | 13.94 Comm | 0.34982 | 0.34982 | 0.34982 | 0.0 | 2.83 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.018037 | 0.018037 | 0.018037 | 0.0 | 0.15 Other | | 0.8957 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 394 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607784 -185.12158 -185.12158 13.097396 -46.033221 5.8094176 79.515991 -185.12158 0 607800 -185.12238 -185.12238 22.308724 21.018653 32.978705 12.928814 -185.12238 0 607900 -185.12255 -185.12255 0.51059822 -0.5969524 -0.2717737 2.4005208 -185.12255 0 608000 -185.12257 -185.12257 -0.59333102 -1.1902398 -1.1051387 0.51538543 -185.12257 0 608100 -185.12257 -185.12257 -0.5415619 -0.95456071 -1.1555056 0.48538056 -185.12257 0 608200 -185.12258 -185.12258 0.053368055 -0.044346013 0.11088572 0.093564457 -185.12258 0 608300 -185.12258 -185.12258 0.099756355 0.29732525 -0.046023411 0.047967225 -185.12258 0 608400 -185.12258 -185.12258 0.036212943 -0.019997372 0.038947279 0.089688922 -185.12258 0 608500 -185.12258 -185.12258 -0.0071081681 0.084480332 -0.016987052 -0.088817784 -185.12258 0 608600 -185.12258 -185.12258 0.00059249402 0.0020087025 -0.00070781069 0.00047659027 -185.12258 0 608642 -185.12258 -185.12258 -0.00065407482 -0.0013027907 -0.0019849794 0.0013255457 -185.12258 0 Loop time of 11.8324 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.121577781 -185.122576647 -185.122576647 Force two-norm initial, final = 0.389832 1.17106e-05 Force max component initial, final = 0.332063 8.28993e-06 Final line search alpha, max atom move = 1 8.28993e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7773 | 9.7773 | 9.7773 | 0.0 | 82.63 Neigh | 0.79465 | 0.79465 | 0.79465 | 0.0 | 6.72 Comm | 0.47926 | 0.47926 | 0.47926 | 0.0 | 4.05 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.02213 | 0.02213 | 0.02213 | 0.0 | 0.19 Other | | 0.7587 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 232 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608642 -185.0877 -185.0877 12.044543 -38.250751 2.8452616 71.539119 -185.0877 0 608700 -185.08833 -185.08833 0.27502726 0.55131081 1.2480149 -0.97424391 -185.08833 0 608800 -185.08836 -185.08836 0.67400762 0.15332069 0.29984747 1.5688547 -185.08836 0 608900 -185.08837 -185.08837 0.014170664 0.045055126 0.031327445 -0.033870579 -185.08837 0 609000 -185.08837 -185.08837 0.0027270579 0.11283215 -0.12078873 0.016137751 -185.08837 0 609100 -185.08837 -185.08837 -0.00014728698 -0.00049176587 -0.0015361796 0.0015860845 -185.08837 0 609183 -185.08837 -185.08837 -0.00050254332 -0.00051135316 0.00096863627 -0.0019649131 -185.08837 0 Loop time of 7.40274 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.087696966 -185.088367946 -185.088367946 Force two-norm initial, final = 0.343016 9.41406e-06 Force max component initial, final = 0.2988 8.20599e-06 Final line search alpha, max atom move = 1 8.20599e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8771 | 5.8771 | 5.8771 | 0.0 | 79.39 Neigh | 0.74787 | 0.74787 | 0.74787 | 0.0 | 10.10 Comm | 0.27655 | 0.27655 | 0.27655 | 0.0 | 3.74 Output | 0.020555 | 0.020555 | 0.020555 | 0.0 | 0.28 Modify | 0.021415 | 0.021415 | 0.021415 | 0.0 | 0.29 Other | | 0.4593 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609183 -185.0638 -185.0638 12.532126 -26.521507 9.2664207 54.851465 -185.0638 0 609200 -185.0641 -185.0641 -0.83583286 1.5582793 -7.2724393 3.2066614 -185.0641 0 609300 -185.06418 -185.06418 1.1506951 -0.42118157 4.9582648 -1.084998 -185.06418 0 609400 -185.06418 -185.06418 0.045067744 0.033403085 0.035854913 0.065945235 -185.06418 0 609500 -185.06418 -185.06418 0.082931742 0.081348275 0.081145921 0.08630103 -185.06418 0 609600 -185.06418 -185.06418 -0.024271747 -0.03580985 -0.0099607058 -0.027044686 -185.06418 0 609642 -185.06418 -185.06418 -0.00060221537 -0.00078768801 0.0031994768 -0.0042184349 -185.06418 0 Loop time of 6.11 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.063799604 -185.064179869 -185.064179869 Force two-norm initial, final = 0.260157 2.41934e-05 Force max component initial, final = 0.22913 1.76207e-05 Final line search alpha, max atom move = 1 1.76207e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4146 | 5.4146 | 5.4146 | 0.0 | 88.62 Neigh | 0.20247 | 0.20247 | 0.20247 | 0.0 | 3.31 Comm | 0.20773 | 0.20773 | 0.20773 | 0.0 | 3.40 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.01 Other | | 0.2841 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 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 : 609642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609642 -185.05059 -185.05059 12.728013 -5.9802961 8.6132522 35.551083 -185.05059 0 609700 -185.05074 -185.05074 0.33487284 -1.1199357 -0.31122943 2.4357837 -185.05074 0 609800 -185.05075 -185.05075 1.2269102 1.364837 0.79553435 1.5203593 -185.05075 0 609900 -185.05075 -185.05075 0.55880765 0.73540085 0.65126238 0.28975972 -185.05075 0 610000 -185.05075 -185.05075 0.00082896767 -0.025846916 0.020055333 0.0082784862 -185.05075 0 610100 -185.05075 -185.05075 0.0050277228 0.021106789 0.011112184 -0.017135804 -185.05075 0 610189 -185.05075 -185.05075 -1.0086695e-05 2.3449037e-06 -4.7673645e-05 1.5068655e-05 -185.05075 0 Loop time of 7.52513 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 = -185.050590544 -185.050754482 -185.050754482 Force two-norm initial, final = 0.156613 6.11717e-07 Force max component initial, final = 0.148526 1.99187e-07 Final line search alpha, max atom move = 1 1.99187e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.81 | 5.81 | 5.81 | 0.0 | 77.21 Neigh | 0.87377 | 0.87377 | 0.87377 | 0.0 | 11.61 Comm | 0.29388 | 0.29388 | 0.29388 | 0.0 | 3.91 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.01 Other | | 0.5462 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 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 : 610189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610189 -185.04811 -185.04811 0.82512488 -3.6238027 0.38587395 5.7133034 -185.04811 0 610200 -185.04811 -185.04811 1.1335251 2.8792626 -1.7762523 2.297565 -185.04811 0 610300 -185.04812 -185.04812 -0.088800932 -0.13977209 -0.010479243 -0.11615147 -185.04812 0 610400 -185.04812 -185.04812 -0.012557203 0.032219396 -0.02614952 -0.043741485 -185.04812 0 610500 -185.04812 -185.04812 0.0043400032 0.0095422336 0.0022504986 0.0012272773 -185.04812 0 610578 -185.04812 -185.04812 0.0022109688 -0.0063843714 0.0080793448 0.004937933 -185.04812 0 Loop time of 4.86884 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.048106198 -185.048115789 -185.048115789 Force two-norm initial, final = 0.0290216 4.80604e-05 Force max component initial, final = 0.0238721 3.37583e-05 Final line search alpha, max atom move = 1 3.37583e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4151 | 4.4151 | 4.4151 | 0.0 | 90.68 Neigh | 0.045339 | 0.045339 | 0.045339 | 0.0 | 0.93 Comm | 0.10176 | 0.10176 | 0.10176 | 0.0 | 2.09 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.017034 | 0.017034 | 0.017034 | 0.0 | 0.35 Other | | 0.2895 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 610578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610578 -185.0567 -185.0567 0.855431 9.4882937 3.7196366 -10.641637 -185.0567 0 610600 -185.05673 -185.05673 0.64018041 0.51433232 1.857685 -0.45147612 -185.05673 0 610700 -185.05673 -185.05673 -0.054308335 -0.15757295 -0.069960924 0.064608864 -185.05673 0 610800 -185.05673 -185.05673 0.008462083 0.008248842 -0.050196835 0.067334242 -185.05673 0 610900 -185.05673 -185.05673 0.035062608 0.065690951 0.017741084 0.021755789 -185.05673 0 611000 -185.05673 -185.05673 0.0019149617 0.0037166733 -0.0083425019 0.010370714 -185.05673 0 611060 -185.05673 -185.05673 0.00029143234 0.0002102743 0.00042099304 0.00024302969 -185.05673 0 Loop time of 6.10714 on 1 procs for 482 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.056703155 -185.056729574 -185.056729574 Force two-norm initial, final = 0.0626292 3.8345e-06 Force max component initial, final = 0.0444648 1.75906e-06 Final line search alpha, max atom move = 1 1.75906e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4854 | 5.4854 | 5.4854 | 0.0 | 89.82 Neigh | 0.03566 | 0.03566 | 0.03566 | 0.0 | 0.58 Comm | 0.12741 | 0.12741 | 0.12741 | 0.0 | 2.09 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.02 Other | | 0.4575 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611060 -185.07583 -185.07583 5.2920521 28.789707 2.981485 -15.895036 -185.07583 0 611100 -185.07595 -185.07595 0.25909543 0.18644246 0.080004612 0.51083923 -185.07595 0 611200 -185.07595 -185.07595 -0.0037400978 -0.01127441 -0.012280586 0.012334703 -185.07595 0 611300 -185.07595 -185.07595 0.003735628 -0.0012374385 0.0023973268 0.010046996 -185.07595 0 611400 -185.07595 -185.07595 0.00096408626 0.00086775757 0.0012511515 0.00077334972 -185.07595 0 611415 -185.07595 -185.07595 -8.5523716e-07 1.0461147e-05 -9.8654641e-06 -3.1613948e-06 -185.07595 0 Loop time of 4.57986 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.075833192 -185.075954001 -185.075954001 Force two-norm initial, final = 0.14022 4.00014e-06 Force max component initial, final = 0.120294 1.27539e-06 Final line search alpha, max atom move = 0.5 6.37696e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9671 | 3.9671 | 3.9671 | 0.0 | 86.62 Neigh | 0.12403 | 0.12403 | 0.12403 | 0.0 | 2.71 Comm | 0.0772 | 0.0772 | 0.0772 | 0.0 | 1.69 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.02 Other | | 0.4107 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611415 -185.10485 -185.10485 -6.2291954 32.129158 -2.041675 -48.775069 -185.10485 0 611500 -185.10526 -185.10526 -0.33241764 -0.6973307 -0.92579643 0.62587422 -185.10526 0 611600 -185.10528 -185.10528 0.15444855 0.2450098 0.19871457 0.019621281 -185.10528 0 611700 -185.10528 -185.10528 0.21100672 -0.066839095 0.23554597 0.46431327 -185.10528 0 611800 -185.10528 -185.10528 0.074093464 -0.12365674 -0.50207504 0.84801218 -185.10528 0 611900 -185.10529 -185.10529 -0.010376483 -0.044126334 -0.013045242 0.026042126 -185.10529 0 612000 -185.10529 -185.10529 -0.014115144 0.021373564 -0.0099892176 -0.05372978 -185.10529 0 612100 -185.10529 -185.10529 -0.012707107 -0.030300226 -0.01560483 0.0077837341 -185.10529 0 612200 -185.10529 -185.10529 -0.0030978039 -0.0057597733 0.00043474753 -0.0039683859 -185.10529 0 612300 -185.10529 -185.10529 -0.0046286645 -0.0065781946 0.0009466889 -0.0082544879 -185.10529 0 612400 -185.10529 -185.10529 -0.0010996302 -0.0027812542 -0.00039044666 -0.00012718968 -185.10529 0 612500 -185.10529 -185.10529 0.00020767847 0.0001412485 0.00019629855 0.00028548836 -185.10529 0 612542 -185.10529 -185.10529 3.0575112e-05 3.9906511e-05 3.9885475e-05 1.1933349e-05 -185.10529 0 Loop time of 14.6156 on 1 procs for 1127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.10485342 -185.105285097 -185.105285097 Force two-norm initial, final = 0.247697 3.9663e-07 Force max component initial, final = 0.203807 1.66703e-07 Final line search alpha, max atom move = 1 1.66703e-07 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.731 | 12.731 | 12.731 | 0.0 | 87.11 Neigh | 0.49378 | 0.49378 | 0.49378 | 0.0 | 3.38 Comm | 0.57486 | 0.57486 | 0.57486 | 0.0 | 3.93 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.0023115 | 0.0023115 | 0.0023115 | 0.0 | 0.02 Other | | 0.8132 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 124 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 : 612542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612542 -185.14288 -185.14288 -9.1242939 37.62919 -3.4098157 -61.592256 -185.14288 0 612600 -185.14357 -185.14357 0.11586046 2.6709607 2.2949981 -4.6183774 -185.14357 0 612700 -185.1436 -185.1436 0.86176026 0.59554228 0.90646762 1.0832709 -185.1436 0 612800 -185.14361 -185.14361 -0.1338548 -0.010291654 -0.045122266 -0.34615048 -185.14361 0 612900 -185.14361 -185.14361 0.012573899 0.41798032 -0.70992322 0.32966459 -185.14361 0 613000 -185.14361 -185.14361 -0.026419261 0.026136346 -0.14845426 0.043060128 -185.14361 0 613100 -185.14361 -185.14361 0.026351034 0.028728255 0.079011452 -0.028686604 -185.14361 0 613200 -185.14361 -185.14361 -0.02715579 -0.043936184 0.01548658 -0.053017767 -185.14361 0 613300 -185.14361 -185.14361 -0.022893619 -0.021319202 -0.052621885 0.0052602299 -185.14361 0 613400 -185.14361 -185.14361 0.10058394 0.13133516 0.02629417 0.14412249 -185.14361 0 613500 -185.14361 -185.14361 -0.047896662 -0.10695869 -0.030959224 -0.0057720711 -185.14361 0 613600 -185.14361 -185.14361 -0.0035305117 0.028258692 -0.017294821 -0.021555406 -185.14361 0 613700 -185.14361 -185.14361 -0.011514941 -0.0094737179 -0.016728303 -0.0083428011 -185.14361 0 613800 -185.14361 -185.14361 -0.001255626 -0.0013822426 -0.0013673642 -0.0010172711 -185.14361 0 613900 -185.14361 -185.14361 -0.0006416023 -0.0017736131 -0.00044712182 0.00029592803 -185.14361 0 613972 -185.14361 -185.14361 -5.6133601e-06 -4.4736897e-06 -6.147809e-06 -6.2185816e-06 -185.14361 0 Loop time of 18.4832 on 1 procs for 1430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.14288114 -185.143608714 -185.143608714 Force two-norm initial, final = 0.306651 2.97181e-07 Force max component initial, final = 0.257329 6.23124e-08 Final line search alpha, max atom move = 0.5 3.11562e-08 Iterations, force evaluations = 1430 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.168 | 16.168 | 16.168 | 0.0 | 87.47 Neigh | 0.52894 | 0.52894 | 0.52894 | 0.0 | 2.86 Comm | 0.51752 | 0.51752 | 0.51752 | 0.0 | 2.80 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.02333 | 0.02333 | 0.02333 | 0.0 | 0.13 Other | | 1.245 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 137 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 : 613972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613972 -185.189 -185.189 -34.128077 28.211493 -14.976208 -115.61952 -185.189 0 614000 -185.19021 -185.19021 -11.87307 5.7621865 -24.736836 -16.64456 -185.19021 0 614100 -185.19052 -185.19052 0.25214853 2.6794912 2.1175651 -4.0406107 -185.19052 0 614200 -185.19057 -185.19057 -0.25529317 -0.52464613 -0.62582356 0.38459017 -185.19057 0 614300 -185.19058 -185.19058 -0.49076686 -0.064897657 -0.8432483 -0.56415462 -185.19058 0 614400 -185.19058 -185.19058 0.0016120201 0.00022902035 -0.0031157538 0.0077227937 -185.19058 0 614500 -185.19058 -185.19058 -0.00051619687 -0.00083675328 -0.0007276853 1.5847955e-05 -185.19058 0 614600 -185.19058 -185.19058 -0.00011807332 -0.00034727036 -0.00069505741 0.00068810783 -185.19058 0 614658 -185.19058 -185.19058 -0.00026426567 -0.00012134089 -0.00036235831 -0.0003090978 -185.19058 0 Loop time of 9.77795 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 = -185.189002319 -185.190577451 -185.190577451 Force two-norm initial, final = 0.506035 2.16415e-06 Force max component initial, final = 0.482999 1.51338e-06 Final line search alpha, max atom move = 1 1.51338e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7913 | 7.7913 | 7.7913 | 0.0 | 79.68 Neigh | 1.0772 | 1.0772 | 1.0772 | 0.0 | 11.02 Comm | 0.31653 | 0.31653 | 0.31653 | 0.0 | 3.24 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.01 Other | | 0.5912 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 248 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614658 -185.24262 -185.24262 -26.246405 38.220853 -5.513466 -111.4466 -185.24262 0 614700 -185.24414 -185.24414 -6.1790666 -8.1729322 -7.4384465 -2.9258212 -185.24414 0 614800 -185.24431 -185.24431 2.4219031 2.2074573 3.5283362 1.5299159 -185.24431 0 614900 -185.24433 -185.24433 0.90248525 1.1681466 0.040099882 1.4992093 -185.24433 0 615000 -185.24433 -185.24433 0.34535376 0.32351969 0.46427879 0.24826279 -185.24433 0 615100 -185.24433 -185.24433 -0.059737695 -0.1314228 0.015242155 -0.063032436 -185.24433 0 615200 -185.24433 -185.24433 -0.080270687 -0.13880675 -0.0084780332 -0.093527284 -185.24433 0 615300 -185.24433 -185.24433 -0.0068555725 -0.0057527393 -0.011155264 -0.0036587139 -185.24433 0 615400 -185.24433 -185.24433 -0.00069003202 -0.00069226917 -0.0013662271 -1.1599833e-05 -185.24433 0 615500 -185.24433 -185.24433 -0.00017834238 -0.0016187841 -0.00079763198 0.0018813889 -185.24433 0 615600 -185.24433 -185.24433 -0.00014238879 -0.00016642271 -0.00010663025 -0.00015411342 -185.24433 0 615687 -185.24433 -185.24433 3.6079814e-06 -7.2196667e-06 2.9401257e-06 1.5103485e-05 -185.24433 0 Loop time of 13.7259 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.242616406 -185.244331024 -185.244331024 Force two-norm initial, final = 0.498588 7.19818e-08 Force max component initial, final = 0.465403 6.30808e-08 Final line search alpha, max atom move = 1 6.30808e-08 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.7 | 11.7 | 11.7 | 0.0 | 85.24 Neigh | 0.75234 | 0.75234 | 0.75234 | 0.0 | 5.48 Comm | 0.4304 | 0.4304 | 0.4304 | 0.0 | 3.14 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.022454 | 0.022454 | 0.022454 | 0.0 | 0.16 Other | | 0.8207 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 174 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615687 -185.30053 -185.30053 -23.506629 39.417074 -4.499067 -105.43789 -185.30053 0 615700 -185.30188 -185.30188 -29.009056 -35.248792 -17.625872 -34.152505 -185.30188 0 615800 -185.30227 -185.30227 -1.2208575 -1.9411046 -0.99924649 -0.72222152 -185.30227 0 615900 -185.30229 -185.30229 0.12081247 0.06471513 -0.0039388301 0.3016611 -185.30229 0 616000 -185.30229 -185.30229 -0.03083711 -0.047514541 -0.050178049 0.00518126 -185.30229 0 616100 -185.30229 -185.30229 -0.00020344472 -0.0010851751 0.0012942062 -0.00081936522 -185.30229 0 616180 -185.30229 -185.30229 -0.0040484538 -0.0025907726 -0.0045553495 -0.0049992392 -185.30229 0 Loop time of 6.86998 on 1 procs for 493 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.300525984 -185.302286569 -185.302286569 Force two-norm initial, final = 0.477368 3.03118e-05 Force max component initial, final = 0.440185 2.0874e-05 Final line search alpha, max atom move = 1 2.0874e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.712 | 5.712 | 5.712 | 0.0 | 83.14 Neigh | 0.68638 | 0.68638 | 0.68638 | 0.0 | 9.99 Comm | 0.1365 | 0.1365 | 0.1365 | 0.0 | 1.99 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.01 Other | | 0.3339 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 141 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616180 -185.3597 -185.3597 -21.77529 49.646973 3.2444533 -118.21729 -185.3597 0 616200 -185.36132 -185.36132 -6.9351618 -4.07208 -9.0449809 -7.6884246 -185.36132 0 616300 -185.36165 -185.36165 0.85138679 1.5633059 1.2736456 -0.28279119 -185.36165 0 616400 -185.36168 -185.36168 0.90728968 0.51673184 0.54666294 1.6584743 -185.36168 0 616500 -185.36168 -185.36168 -0.01727848 0.030512419 0.068019822 -0.15036768 -185.36168 0 616600 -185.36168 -185.36168 -0.004438351 -0.017699677 -0.007107177 0.011491801 -185.36168 0 616700 -185.36168 -185.36168 0.00043267245 0.0058432221 -0.014736286 0.010191081 -185.36168 0 616800 -185.36168 -185.36168 0.00089940245 0.0015578959 0.00020458469 0.00093572673 -185.36168 0 616900 -185.36168 -185.36168 4.0292422e-05 -3.1968265e-05 2.7619747e-05 0.00012522579 -185.36168 0 617000 -185.36168 -185.36168 -2.0557099e-07 -1.4800397e-06 -1.6610155e-06 2.5243422e-06 -185.36168 0 617100 -185.36168 -185.36168 1.477845e-10 6.4643412e-09 -6.688385e-09 6.6739729e-10 -185.36168 0 617199 -185.36168 -185.36168 2.5922107e-10 5.3074737e-10 5.8975611e-10 -3.4284026e-10 -185.36168 0 Loop time of 14.1346 on 1 procs for 1019 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.35969781 -185.361681146 -185.361681146 Force two-norm initial, final = 0.54169 5.79006e-12 Force max component initial, final = 0.493418 2.46114e-12 Final line search alpha, max atom move = 1 2.46114e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.551 | 11.551 | 11.551 | 0.0 | 81.72 Neigh | 1.3072 | 1.3072 | 1.3072 | 0.0 | 9.25 Comm | 0.3236 | 0.3236 | 0.3236 | 0.0 | 2.29 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.01 Other | | 0.9503 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22453 ave 22453 max 22453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22453 Ave neighs/atom = 193.56 Neighbor list builds = 280 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617199 -185.41707 -185.41707 -18.893903 42.092293 1.5913998 -100.3654 -185.41707 0 617200 -185.41719 -185.41719 13.587248 18.677207 7.8397176 14.244819 -185.41719 0 617300 -185.41886 -185.41886 0.17863257 1.2629877 1.5545874 -2.2816774 -185.41886 0 617400 -185.41888 -185.41888 -0.83140639 -0.022178045 -0.096960561 -2.3750806 -185.41888 0 617500 -185.4189 -185.4189 -0.65474386 -0.10668464 -0.0076538282 -1.8498931 -185.4189 0 617600 -185.4189 -185.4189 -0.26606536 -0.2790077 -0.279364 -0.23982437 -185.4189 0 617700 -185.4189 -185.4189 0.060194553 0.087191293 -0.046131412 0.13952378 -185.4189 0 617800 -185.4189 -185.4189 8.6477703e-06 -1.8335524e-05 0.00030567707 -0.00026139823 -185.4189 0 617900 -185.4189 -185.4189 -7.9450412e-05 -0.0002284133 -2.2716852e-05 1.2778914e-05 -185.4189 0 617902 -185.4189 -185.4189 -2.0227854e-06 -6.8951765e-07 6.6124764e-06 -1.1991315e-05 -185.4189 0 Loop time of 10.8116 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.417070557 -185.418900358 -185.418900358 Force two-norm initial, final = 0.461047 7.62946e-08 Force max component initial, final = 0.418814 5.00489e-08 Final line search alpha, max atom move = 1 5.00489e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4611 | 8.4611 | 8.4611 | 0.0 | 78.26 Neigh | 1.569 | 1.569 | 1.569 | 0.0 | 14.51 Comm | 0.30756 | 0.30756 | 0.30756 | 0.0 | 2.84 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.01 Other | | 0.4722 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 407 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617902 -185.46865 -185.46865 -16.831623 34.3372 4.7321044 -89.564172 -185.46865 0 618000 -185.46997 -185.46997 -1.4816694 -0.39531864 -1.6168187 -2.4328708 -185.46997 0 618100 -185.47 -185.47 -0.19469285 -0.20949305 -0.013916829 -0.36066867 -185.47 0 618200 -185.47001 -185.47001 -0.01432424 -0.056331167 -0.02858442 0.041942866 -185.47001 0 618300 -185.47001 -185.47001 0.002832943 0.0016901305 0.025941249 -0.01913255 -185.47001 0 618400 -185.47001 -185.47001 0.00089137068 0.0037159903 0.0009832168 -0.002025095 -185.47001 0 618500 -185.47001 -185.47001 2.9241158e-06 -1.1890794e-06 -1.0769025e-05 2.0730452e-05 -185.47001 0 618588 -185.47001 -185.47001 2.6950393e-05 3.6928547e-05 1.8299358e-05 2.5623273e-05 -185.47001 0 Loop time of 9.75546 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 = -185.468646864 -185.470010384 -185.470010384 Force two-norm initial, final = 0.406889 2.03056e-07 Force max component initial, final = 0.373652 1.54e-07 Final line search alpha, max atom move = 1 1.54e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9419 | 7.9419 | 7.9419 | 0.0 | 81.41 Neigh | 0.97781 | 0.97781 | 0.97781 | 0.0 | 10.02 Comm | 0.3198 | 0.3198 | 0.3198 | 0.0 | 3.28 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.01 Other | | 0.5143 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 233 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618588 -185.50995 -185.50995 -13.324771 23.105431 8.5835874 -71.663333 -185.50995 0 618600 -185.5106 -185.5106 -17.622476 -46.406639 -8.892286 2.4314964 -185.5106 0 618700 -185.51081 -185.51081 -1.5700379 -1.921653 -2.6590188 -0.12944178 -185.51081 0 618800 -185.51084 -185.51084 -0.08837584 0.23406 0.25051101 -0.74969853 -185.51084 0 618900 -185.51084 -185.51084 0.094013911 0.46122751 -0.055058222 -0.12412755 -185.51084 0 619000 -185.51084 -185.51084 -0.08434799 -0.0088669055 -0.13814459 -0.10603248 -185.51084 0 619100 -185.51084 -185.51084 -0.0012232579 -0.0016696795 -0.00075400703 -0.0012460873 -185.51084 0 619155 -185.51084 -185.51084 8.9529438e-05 -4.4565861e-05 0.00020866791 0.00010448627 -185.51084 0 Loop time of 8.2806 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.509953639 -185.510844323 -185.510844323 Force two-norm initial, final = 0.321271 1.60767e-06 Force max component initial, final = 0.298922 8.70285e-07 Final line search alpha, max atom move = 1 8.70285e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5017 | 6.5017 | 6.5017 | 0.0 | 78.52 Neigh | 0.93413 | 0.93413 | 0.93413 | 0.0 | 11.28 Comm | 0.28135 | 0.28135 | 0.28135 | 0.0 | 3.40 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.01 Other | | 0.562 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 234 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619155 -185.5379 -185.5379 -4.817911 14.651274 15.417943 -44.52295 -185.5379 0 619200 -185.53823 -185.53823 -2.2893446 -2.8598848 -4.7853791 0.77722997 -185.53823 0 619300 -185.53828 -185.53828 -0.93310073 -0.053624755 -1.8240889 -0.92158855 -185.53828 0 619400 -185.53829 -185.53829 0.068319529 0.10041629 0.12702699 -0.022484696 -185.53829 0 619500 -185.53829 -185.53829 0.087207336 0.11354576 0.027821271 0.12025497 -185.53829 0 619600 -185.53829 -185.53829 -0.0042453688 -0.0013452014 -0.001754461 -0.009636444 -185.53829 0 619700 -185.53829 -185.53829 0.0020784172 -0.018266603 0.023073664 0.0014281898 -185.53829 0 619800 -185.53829 -185.53829 -0.00012732434 0.00081697885 -0.0014639574 0.00026500554 -185.53829 0 619866 -185.53829 -185.53829 -5.7142367e-07 -2.5204187e-05 1.2313976e-05 1.1175939e-05 -185.53829 0 Loop time of 9.59236 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.537896541 -185.538287524 -185.538287524 Force two-norm initial, final = 0.209413 9.20965e-07 Force max component initial, final = 0.185691 2.4908e-07 Final line search alpha, max atom move = 0.5 1.2454e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4763 | 8.4763 | 8.4763 | 0.0 | 88.37 Neigh | 0.42105 | 0.42105 | 0.42105 | 0.0 | 4.39 Comm | 0.20045 | 0.20045 | 0.20045 | 0.0 | 2.09 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.02 Other | | 0.4928 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 619866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619866 -185.55091 -185.55091 -8.2273527 -5.2180983 7.5364099 -27.00037 -185.55091 0 619900 -185.55103 -185.55103 0.71070575 0.18581179 1.2058321 0.74047336 -185.55103 0 620000 -185.55104 -185.55104 -0.047965285 -0.057407145 0.13723704 -0.22372575 -185.55104 0 620100 -185.55104 -185.55104 -0.087230977 -0.23137714 0.011317055 -0.041632852 -185.55104 0 620200 -185.55104 -185.55104 -0.040829276 -0.11330716 -0.016427968 0.007247297 -185.55104 0 620300 -185.55104 -185.55104 0.0086878098 0.0062525217 0.012203198 0.0076077093 -185.55104 0 620319 -185.55104 -185.55104 -0.0023019376 0.0049176326 -0.0082212652 -0.0036021803 -185.55104 0 Loop time of 6.00505 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.550909516 -185.551042065 -185.551042065 Force two-norm initial, final = 0.120503 4.30953e-05 Force max component initial, final = 0.112605 3.42815e-05 Final line search alpha, max atom move = 1 3.42815e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1441 | 5.1441 | 5.1441 | 0.0 | 85.66 Neigh | 0.24368 | 0.24368 | 0.24368 | 0.0 | 4.06 Comm | 0.21925 | 0.21925 | 0.21925 | 0.0 | 3.65 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.02 Other | | 0.3969 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 68 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 : 620319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620319 -185.54898 -185.54898 -7.6353485 -27.587298 6.3184874 -1.6372348 -185.54898 0 620400 -185.54901 -185.54901 -0.25876543 -0.0072228329 -0.19586438 -0.57320907 -185.54901 0 620500 -185.54901 -185.54901 0.60178213 0.66806871 0.42158481 0.71569285 -185.54901 0 620600 -185.54901 -185.54901 0.076619693 0.066633226 0.060914179 0.10231167 -185.54901 0 620700 -185.54901 -185.54901 -0.00067247621 -0.0065426389 0.011855149 -0.0073299386 -185.54901 0 620800 -185.54901 -185.54901 0.00020745462 0.0022489112 0.00042302187 -0.0020495692 -185.54901 0 620868 -185.54901 -185.54901 1.7959465e-05 -3.5465775e-05 3.3929225e-05 5.5414944e-05 -185.54901 0 Loop time of 7.0554 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.548984541 -185.549011564 -185.549011564 Force two-norm initial, final = 0.118441 5.48822e-07 Force max component initial, final = 0.11504 2.31066e-07 Final line search alpha, max atom move = 1 2.31066e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4006 | 6.4006 | 6.4006 | 0.0 | 90.72 Neigh | 0.044936 | 0.044936 | 0.044936 | 0.0 | 0.64 Comm | 0.17268 | 0.17268 | 0.17268 | 0.0 | 2.45 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.31 Other | | 0.4154 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620868 -185.53274 -185.53274 5.17682 -35.5493 22.483609 28.596151 -185.53274 0 620900 -185.53289 -185.53289 3.0311841 5.2125744 -0.85606215 4.7370401 -185.53289 0 621000 -185.53291 -185.53291 0.030941759 0.19643772 0.11933108 -0.22294352 -185.53291 0 621100 -185.53291 -185.53291 0.088609765 0.16770582 -0.13246728 0.23059075 -185.53291 0 621200 -185.53291 -185.53291 -0.036695002 -0.0069104285 -0.011980845 -0.091193732 -185.53291 0 621300 -185.53291 -185.53291 -0.0005842786 0.00063663167 -0.0019081219 -0.00048134556 -185.53291 0 621400 -185.53291 -185.53291 -1.3826375e-06 -9.0972413e-07 -2.0327206e-06 -1.2054678e-06 -185.53291 0 621433 -185.53291 -185.53291 -8.9982994e-06 -1.0779359e-05 -1.1133874e-05 -5.0816661e-06 -185.53291 0 Loop time of 7.43202 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.532736163 -185.532914145 -185.532914145 Force two-norm initial, final = 0.213486 6.81063e-08 Force max component initial, final = 0.148233 4.64205e-08 Final line search alpha, max atom move = 1 4.64205e-08 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4433 | 6.4433 | 6.4433 | 0.0 | 86.70 Neigh | 0.3279 | 0.3279 | 0.3279 | 0.0 | 4.41 Comm | 0.22948 | 0.22948 | 0.22948 | 0.0 | 3.09 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.02 Other | | 0.43 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 621433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621433 -185.5047 -185.5047 13.301407 -42.80402 32.182453 50.525788 -185.5047 0 621500 -185.50516 -185.50516 0.87876996 0.87859263 -0.52142783 2.2791451 -185.50516 0 621600 -185.50518 -185.50518 2.3019401 2.3534964 2.6138665 1.9384574 -185.50518 0 621700 -185.50518 -185.50518 0.024194931 0.066076366 0.036366981 -0.029858554 -185.50518 0 621800 -185.50518 -185.50518 -0.0015637865 0.047785748 -0.034056907 -0.018420201 -185.50518 0 621900 -185.50518 -185.50518 0.00038803355 0.00078450826 0.00037802698 1.565422e-06 -185.50518 0 622000 -185.50518 -185.50518 5.29579e-05 7.041279e-05 6.7675755e-05 2.0785156e-05 -185.50518 0 622023 -185.50518 -185.50518 -0.00015684187 0.00025263992 -0.00043897236 -0.00028419318 -185.50518 0 Loop time of 8.35474 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.504702246 -185.505181603 -185.505181603 Force two-norm initial, final = 0.309807 2.42633e-06 Force max component initial, final = 0.210691 1.83033e-06 Final line search alpha, max atom move = 1 1.83033e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.595 | 6.595 | 6.595 | 0.0 | 78.94 Neigh | 1.0525 | 1.0525 | 1.0525 | 0.0 | 12.60 Comm | 0.16117 | 0.16117 | 0.16117 | 0.0 | 1.93 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.01 Other | | 0.5447 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 192 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 : 622023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622023 -185.46893 -185.46893 7.9044372 -60.614783 24.515145 59.81295 -185.46893 0 622100 -185.46959 -185.46959 -0.44281741 0.019978467 0.2555246 -1.6039553 -185.46959 0 622200 -185.46961 -185.46961 0.45875989 0.4220343 0.43200452 0.52224085 -185.46961 0 622300 -185.46961 -185.46961 0.087864378 0.26388053 0.27927429 -0.27956168 -185.46961 0 622400 -185.46961 -185.46961 -0.031351613 -0.026205705 -0.044461081 -0.023388053 -185.46961 0 622500 -185.46961 -185.46961 -0.00099022237 0.0087221535 -0.011169759 -0.00052306181 -185.46961 0 622595 -185.46961 -185.46961 2.512042e-05 8.7496821e-05 -6.6090441e-06 -5.5265157e-06 -185.46961 0 Loop time of 7.92069 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.468926324 -185.46961375 -185.46961375 Force two-norm initial, final = 0.373081 4.04857e-07 Force max component initial, final = 0.252791 3.6506e-07 Final line search alpha, max atom move = 1 3.6506e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6232 | 6.6232 | 6.6232 | 0.0 | 83.62 Neigh | 0.73919 | 0.73919 | 0.73919 | 0.0 | 9.33 Comm | 0.21895 | 0.21895 | 0.21895 | 0.0 | 2.76 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.01 Other | | 0.3379 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 151 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 : 622595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622595 -185.42903 -185.42903 7.4411014 -63.327016 18.396676 67.253644 -185.42903 0 622600 -185.42959 -185.42959 12.230072 20.310931 -8.6654653 25.04475 -185.42959 0 622700 -185.42985 -185.42985 -0.8453029 -0.49414348 -0.43627176 -1.6054935 -185.42985 0 622800 -185.42986 -185.42986 -1.6169793 -0.99853697 -1.1355314 -2.7168694 -185.42986 0 622900 -185.42987 -185.42987 -0.072892314 0.37996513 0.39710736 -0.99574943 -185.42987 0 623000 -185.42987 -185.42987 -0.032363313 -0.034993141 -0.024399921 -0.037696876 -185.42987 0 623100 -185.42987 -185.42987 -0.07205721 -0.14753009 -0.045899662 -0.022741878 -185.42987 0 623200 -185.42987 -185.42987 -0.0093064377 0.0069314972 -0.010533684 -0.024317126 -185.42987 0 623300 -185.42987 -185.42987 -0.00019441562 -0.00018471599 -0.00011904214 -0.00027948871 -185.42987 0 623400 -185.42987 -185.42987 -1.2882901e-05 -2.7250685e-05 -9.6495809e-07 -1.0433059e-05 -185.42987 0 623411 -185.42987 -185.42987 1.2807895e-06 6.5412314e-07 5.334814e-07 2.6547638e-06 -185.42987 0 Loop time of 11.7346 on 1 procs for 816 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 = -185.429026201 -185.429868283 -185.429868283 Force two-norm initial, final = 0.396916 1.46922e-08 Force max component initial, final = 0.2805 1.10705e-08 Final line search alpha, max atom move = 1 1.10705e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6965 | 9.6965 | 9.6965 | 0.0 | 82.63 Neigh | 1.0034 | 1.0034 | 1.0034 | 0.0 | 8.55 Comm | 0.34528 | 0.34528 | 0.34528 | 0.0 | 2.94 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 0.01 Other | | 0.6874 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 280 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623411 -185.38837 -185.38837 10.010808 -53.780467 11.192818 72.620074 -185.38837 0 623500 -185.38924 -185.38924 4.9375045 3.8910815 1.7552954 9.1661365 -185.38924 0 623600 -185.38926 -185.38926 -0.08291608 -0.068148806 -0.24548916 0.064889723 -185.38926 0 623700 -185.38926 -185.38926 -0.17889614 -0.15369868 -0.25494655 -0.12804318 -185.38926 0 623800 -185.38926 -185.38926 -0.0076629472 -0.03041941 0.0033115876 0.0041189807 -185.38926 0 623900 -185.38926 -185.38926 0.0003539314 0.0009375311 -0.00055775444 0.00068201756 -185.38926 0 624000 -185.38926 -185.38926 0.0024405198 0.0026725606 0.00379596 0.00085303899 -185.38926 0 624034 -185.38926 -185.38926 -6.1469994e-05 -4.0009193e-05 7.5443979e-05 -0.00021984477 -185.38926 0 Loop time of 8.43311 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 = -185.388369574 -185.389257817 -185.389257817 Force two-norm initial, final = 0.384197 1.04232e-06 Force max component initial, final = 0.30291 9.16874e-07 Final line search alpha, max atom move = 1 9.16874e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3815 | 7.3815 | 7.3815 | 0.0 | 87.53 Neigh | 0.35139 | 0.35139 | 0.35139 | 0.0 | 4.17 Comm | 0.17095 | 0.17095 | 0.17095 | 0.0 | 2.03 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.02 Other | | 0.5278 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 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 : 624034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624034 -185.35029 -185.35029 13.407093 -39.955235 10.537645 69.63887 -185.35029 0 624100 -185.35108 -185.35108 1.7613963 -1.5172819 1.8175583 4.9839125 -185.35108 0 624200 -185.35111 -185.35111 0.073096869 0.093328985 -0.27071678 0.3966784 -185.35111 0 624300 -185.35111 -185.35111 0.17239223 0.21737409 -0.0029175968 0.30272021 -185.35111 0 624400 -185.35111 -185.35111 0.16596275 0.059083555 0.39117654 0.047628155 -185.35111 0 624500 -185.35111 -185.35111 -0.016144076 -0.0037951768 -0.1262614 0.081624345 -185.35111 0 624600 -185.35111 -185.35111 0.0032324923 0.0056634655 0.0037474579 0.00028655344 -185.35111 0 624700 -185.35111 -185.35111 -0.011134809 -0.0045659736 -0.014160788 -0.014677666 -185.35111 0 624752 -185.35111 -185.35111 0.0087848817 0.0081131337 0.0072728941 0.010968617 -185.35111 0 Loop time of 9.44604 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.350286894 -185.351112829 -185.351112829 Force two-norm initial, final = 0.342232 6.50423e-05 Force max component initial, final = 0.290513 4.57548e-05 Final line search alpha, max atom move = 1 4.57548e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2466 | 8.2466 | 8.2466 | 0.0 | 87.30 Neigh | 0.45406 | 0.45406 | 0.45406 | 0.0 | 4.81 Comm | 0.23805 | 0.23805 | 0.23805 | 0.0 | 2.52 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 0.02 Other | | 0.5056 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624752 -185.31784 -185.31784 3.381088 -48.457209 3.8218358 54.778637 -185.31784 0 624800 -185.31832 -185.31832 3.1246675 3.6624671 4.4679534 1.243582 -185.31832 0 624900 -185.31836 -185.31836 0.5407601 0.21217775 0.19030454 1.219798 -185.31836 0 625000 -185.31836 -185.31836 0.13318569 0.00055376468 0.0027090142 0.39629429 -185.31836 0 625100 -185.31836 -185.31836 0.27759918 0.41509284 0.39148056 0.026224153 -185.31836 0 625200 -185.31836 -185.31836 -0.19223426 -0.13555672 -0.22655346 -0.21459259 -185.31836 0 625300 -185.31837 -185.31837 -0.021168536 -0.0030928777 -0.019276004 -0.041136726 -185.31837 0 625400 -185.31837 -185.31837 0.005328923 0.0092930186 -0.021377662 0.028071412 -185.31837 0 625500 -185.31837 -185.31837 3.5451351e-05 5.0756104e-05 5.7204831e-05 -1.6068819e-06 -185.31837 0 625600 -185.31837 -185.31837 4.2880541e-06 3.36559e-06 2.9234026e-06 6.5751698e-06 -185.31837 0 625700 -185.31837 -185.31837 2.4398972e-08 3.0697513e-08 1.584569e-08 2.6653713e-08 -185.31837 0 625782 -185.31837 -185.31837 -1.7689925e-08 -1.4549533e-08 -1.5669669e-08 -2.2850575e-08 -185.31837 0 Loop time of 13.8182 on 1 procs for 1030 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.317840036 -185.318365021 -185.318365021 Force two-norm initial, final = 0.308934 1.3659e-10 Force max component initial, final = 0.228566 9.53325e-11 Final line search alpha, max atom move = 1 9.53325e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.553 | 11.553 | 11.553 | 0.0 | 83.60 Neigh | 0.77695 | 0.77695 | 0.77695 | 0.0 | 5.62 Comm | 0.46909 | 0.46909 | 0.46909 | 0.0 | 3.39 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.16 Other | | 0.9967 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 625782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625782 -185.29278 -185.29278 0.69302574 -43.310727 0.56919258 44.820611 -185.29278 0 625800 -185.29305 -185.29305 -0.88157368 6.1411515 -8.0670145 -0.71885806 -185.29305 0 625900 -185.2931 -185.2931 -0.36955959 -0.18640056 0.052688314 -0.97496654 -185.2931 0 626000 -185.29311 -185.29311 -0.15646807 -0.49139215 -0.042066149 0.06405408 -185.29311 0 626100 -185.29311 -185.29311 0.10160628 0.024798961 0.16027634 0.11974354 -185.29311 0 626200 -185.29311 -185.29311 0.037914007 0.11153561 0.13453518 -0.13232877 -185.29311 0 626300 -185.29311 -185.29311 0.058401329 0.047990464 0.044418989 0.082794533 -185.29311 0 626400 -185.29311 -185.29311 -0.055818853 -0.062595969 -0.052958146 -0.051902443 -185.29311 0 626500 -185.29311 -185.29311 0.020601184 0.013863252 0.016122271 0.031818027 -185.29311 0 626600 -185.29311 -185.29311 0.0026927133 -0.0066309982 0.015362386 -0.00065324824 -185.29311 0 626700 -185.29311 -185.29311 0.0053166493 0.014200118 -0.006169096 0.0079189255 -185.29311 0 626800 -185.29311 -185.29311 0.0084873088 0.0037745584 0.0047417546 0.016945613 -185.29311 0 626900 -185.29311 -185.29311 -3.5526324e-05 -2.834221e-05 -4.5507462e-05 -3.2729301e-05 -185.29311 0 627000 -185.29311 -185.29311 -1.1957784e-08 3.6363709e-07 2.4107579e-07 -6.4058622e-07 -185.29311 0 627045 -185.29311 -185.29311 -3.2113198e-07 5.5293498e-07 -6.825518e-07 -8.3377912e-07 -185.29311 0 Loop time of 16.0982 on 1 procs for 1263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.292777488 -185.293106024 -185.293106024 Force two-norm initial, final = 0.262425 5.29581e-09 Force max component initial, final = 0.18703 3.47883e-09 Final line search alpha, max atom move = 1 3.47883e-09 Iterations, force evaluations = 1263 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.278 | 14.278 | 14.278 | 0.0 | 88.69 Neigh | 0.4094 | 0.4094 | 0.4094 | 0.0 | 2.54 Comm | 0.56997 | 0.56997 | 0.56997 | 0.0 | 3.54 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.022966 | 0.022966 | 0.022966 | 0.0 | 0.14 Other | | 0.8173 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 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 : 627045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627045 -185.27674 -185.27674 15.661617 -8.4957947 2.648612 52.832033 -185.27674 0 627100 -185.27698 -185.27698 0.75549579 -3.2438779 4.347168 1.1631973 -185.27698 0 627200 -185.27702 -185.27702 0.16499044 0.11325118 0.15066764 0.23105251 -185.27702 0 627300 -185.27702 -185.27702 -0.072405125 -0.23079933 0.12086829 -0.10728434 -185.27702 0 627400 -185.27702 -185.27702 0.019612094 0.029882902 0.033144671 -0.0041912927 -185.27702 0 627500 -185.27702 -185.27702 0.004929883 0.057885758 -0.0010619914 -0.042034118 -185.27702 0 627600 -185.27702 -185.27702 0.047153364 0.044286333 -0.012607173 0.10978093 -185.27702 0 627700 -185.27702 -185.27702 -0.02827519 -0.030877249 -0.018302422 -0.0356459 -185.27702 0 627800 -185.27702 -185.27702 -0.0081842046 0.0017202447 0.0057537918 -0.03202665 -185.27702 0 627900 -185.27702 -185.27702 -0.0052702756 0.031127998 -0.0099891258 -0.036949699 -185.27702 0 628000 -185.27702 -185.27702 -0.0022602984 -0.0033159526 -0.016763669 0.013298726 -185.27702 0 628100 -185.27702 -185.27702 -0.0030763085 -0.028437292 0.0060550121 0.013153354 -185.27702 0 628118 -185.27702 -185.27702 -0.0017076969 -0.0011282332 -0.00064506755 -0.0033497898 -185.27702 0 Loop time of 13.7942 on 1 procs for 1073 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.276737103 -185.277021656 -185.277021656 Force two-norm initial, final = 0.225156 1.56014e-05 Force max component initial, final = 0.220473 1.39789e-05 Final line search alpha, max atom move = 1 1.39789e-05 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.094 | 12.094 | 12.094 | 0.0 | 87.68 Neigh | 0.47659 | 0.47659 | 0.47659 | 0.0 | 3.46 Comm | 0.31284 | 0.31284 | 0.31284 | 0.0 | 2.27 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.00 Modify | 0.018455 | 0.018455 | 0.018455 | 0.0 | 0.13 Other | | 0.8917 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 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 : 628118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628118 -185.27038 -185.27038 14.271591 10.500091 8.9945456 23.320136 -185.27038 0 628200 -185.27045 -185.27045 -0.27844977 0.13060566 -0.07224252 -0.89371243 -185.27045 0 628300 -185.27046 -185.27046 0.019924844 0.034937817 -0.0041781611 0.029014874 -185.27046 0 628400 -185.27046 -185.27046 0.10185286 0.062272184 -0.044775003 0.28806139 -185.27046 0 628500 -185.27046 -185.27046 0.011694397 0.011917939 -0.015635682 0.038800934 -185.27046 0 628600 -185.27046 -185.27046 0.0076388883 0.0043072898 0.025416834 -0.0068074586 -185.27046 0 628700 -185.27046 -185.27046 -4.6281723e-05 6.6042493e-05 -4.452133e-06 -0.00020043553 -185.27046 0 628715 -185.27046 -185.27046 -0.0037772087 -0.0042678092 -0.0049110686 -0.0021527482 -185.27046 0 Loop time of 7.92497 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.270377246 -185.270458701 -185.270458701 Force two-norm initial, final = 0.114081 2.86195e-05 Force max component initial, final = 0.0973344 2.05007e-05 Final line search alpha, max atom move = 1 2.05007e-05 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8709 | 6.8709 | 6.8709 | 0.0 | 86.70 Neigh | 0.24992 | 0.24992 | 0.24992 | 0.0 | 3.15 Comm | 0.29817 | 0.29817 | 0.29817 | 0.0 | 3.76 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.02 Other | | 0.5046 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 98 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 : 628715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628715 -185.27357 -185.27357 0.71700692 -1.4080962 -1.2866732 4.8457902 -185.27357 0 628800 -185.27358 -185.27358 -0.26968895 0.151736 -0.14029923 -0.82050362 -185.27358 0 628900 -185.27358 -185.27358 -0.14485955 -0.039353623 -0.32360591 -0.071619126 -185.27358 0 629000 -185.27358 -185.27358 -0.041396993 -0.15621135 0.24934554 -0.21732517 -185.27358 0 629100 -185.27358 -185.27358 0.0058098035 0.0023723714 0.052702963 -0.037645924 -185.27358 0 629198 -185.27358 -185.27358 6.4389408e-05 6.3207889e-05 9.8368083e-05 3.1592252e-05 -185.27358 0 Loop time of 6.12248 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.273566839 -185.273583563 -185.273583563 Force two-norm initial, final = 0.0226588 7.95531e-07 Force max component initial, final = 0.0202284 4.10636e-07 Final line search alpha, max atom move = 1 4.10636e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5434 | 5.5434 | 5.5434 | 0.0 | 90.54 Neigh | 0.052002 | 0.052002 | 0.052002 | 0.0 | 0.85 Comm | 0.18108 | 0.18108 | 0.18108 | 0.0 | 2.96 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.02 Other | | 0.3449 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629198 -185.2856 -185.2856 -6.2834163 8.5708391 -6.2326888 -21.188399 -185.2856 0 629200 -185.28561 -185.28561 -1.2217323 -2.6713517 -2.0862074 1.0923621 -185.28561 0 629300 -185.28568 -185.28568 -0.53357266 -0.3339255 -0.47968167 -0.78711081 -185.28568 0 629400 -185.28568 -185.28568 0.24487611 0.55772389 0.28533789 -0.10843346 -185.28568 0 629500 -185.28568 -185.28568 0.1791861 0.47841023 0.0037679519 0.055380127 -185.28568 0 629600 -185.28569 -185.28569 0.10015884 0.15850359 0.11998041 0.021992529 -185.28569 0 629700 -185.28569 -185.28569 -0.018654148 -0.028958327 -0.085701577 0.058697461 -185.28569 0 629800 -185.28569 -185.28569 0.069958624 0.066221202 0.099495716 0.044158954 -185.28569 0 629900 -185.28569 -185.28569 -0.010699732 -0.0036555519 -0.013403355 -0.015040291 -185.28569 0 630000 -185.28569 -185.28569 0.00060020988 -0.0075534708 0.0056625164 0.003691584 -185.28569 0 630100 -185.28569 -185.28569 0.013203041 0.0046266944 0.025307508 0.0096749189 -185.28569 0 630200 -185.28569 -185.28569 0.0001678125 0.00071636573 -0.00014807227 -6.4855949e-05 -185.28569 0 630300 -185.28569 -185.28569 -9.626614e-05 -0.00013753597 -0.00013180243 -1.9460021e-05 -185.28569 0 630400 -185.28569 -185.28569 6.3324615e-06 8.9961885e-06 8.6441357e-06 1.3570603e-06 -185.28569 0 630500 -185.28569 -185.28569 -7.7586859e-07 -5.7592592e-07 -7.1615846e-07 -1.0355214e-06 -185.28569 0 630600 -185.28569 -185.28569 3.4213768e-08 2.3034499e-08 2.3380883e-08 5.6225921e-08 -185.28569 0 630680 -185.28569 -185.28569 1.8406847e-08 -3.6097798e-08 6.0084705e-08 3.1233635e-08 -185.28569 0 Loop time of 18.5738 on 1 procs for 1482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.28559931 -185.285685498 -185.285685498 Force two-norm initial, final = 0.100421 3.22444e-10 Force max component initial, final = 0.0884501 2.50805e-10 Final line search alpha, max atom move = 1 2.50805e-10 Iterations, force evaluations = 1482 2963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.784 | 16.784 | 16.784 | 0.0 | 90.36 Neigh | 0.22927 | 0.22927 | 0.22927 | 0.0 | 1.23 Comm | 0.41896 | 0.41896 | 0.41896 | 0.0 | 2.26 Output | 0.020971 | 0.020971 | 0.020971 | 0.0 | 0.11 Modify | 0.023379 | 0.023379 | 0.023379 | 0.0 | 0.13 Other | | 1.097 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 34 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 : 630680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630680 -185.30616 -185.30616 -3.0230468 31.608277 -9.8258614 -30.851556 -185.30616 0 630700 -185.30634 -185.30634 7.1621408 8.8311388 2.0570248 10.598259 -185.30634 0 630800 -185.30638 -185.30638 0.17681216 -1.041644 -0.44649751 2.018578 -185.30638 0 630900 -185.30639 -185.30639 -0.011699845 -0.020682141 -0.0047116893 -0.009705706 -185.30639 0 631000 -185.30639 -185.30639 0.032149352 0.13639355 0.039518541 -0.07946403 -185.30639 0 631100 -185.30639 -185.30639 0.0032926804 0.013113928 0.028050761 -0.031286648 -185.30639 0 631200 -185.30639 -185.30639 0.022042289 0.02969024 0.0086109502 0.027825677 -185.30639 0 631300 -185.30639 -185.30639 0.0093580648 0.012186046 0.0016543346 0.014233814 -185.30639 0 631400 -185.30639 -185.30639 -0.00027278461 -0.0003656804 -0.0048455425 0.0043928691 -185.30639 0 631465 -185.30639 -185.30639 0.00027522449 -0.0013869011 0.0027929411 -0.00058036655 -185.30639 0 Loop time of 10.2331 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.306162266 -185.306390163 -185.306390163 Force two-norm initial, final = 0.191074 1.33299e-05 Force max component initial, final = 0.131935 1.16576e-05 Final line search alpha, max atom move = 1 1.16576e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7121 | 8.7121 | 8.7121 | 0.0 | 85.14 Neigh | 0.37385 | 0.37385 | 0.37385 | 0.0 | 3.65 Comm | 0.24575 | 0.24575 | 0.24575 | 0.0 | 2.40 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.021922 | 0.021922 | 0.021922 | 0.0 | 0.21 Other | | 0.8792 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 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 : 631465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631465 -185.33526 -185.33526 -8.1258585 36.765597 -15.812949 -45.330223 -185.33526 0 631500 -185.33563 -185.33563 -7.1133081 -8.9716238 -12.549176 0.18087532 -185.33563 0 631600 -185.33567 -185.33567 -0.38511507 -0.55952004 -0.24590716 -0.34991802 -185.33567 0 631700 -185.33567 -185.33567 0.034089431 0.015773454 0.086221093 0.00027374713 -185.33567 0 631800 -185.33567 -185.33567 0.052421073 -0.074041007 0.020655954 0.21064827 -185.33567 0 631900 -185.33567 -185.33567 0.075777665 0.050922153 0.049646137 0.1267647 -185.33567 0 632000 -185.33567 -185.33567 -0.0056087021 -0.05152055 0.010045264 0.02464918 -185.33567 0 632100 -185.33567 -185.33567 -0.0014442211 0.024059113 -0.0094850152 -0.018906761 -185.33567 0 632200 -185.33567 -185.33567 -0.023249396 0.0011914332 -0.042765727 -0.028173895 -185.33567 0 632300 -185.33567 -185.33567 -7.2074094e-05 0.00032983638 -0.00040749328 -0.00013856538 -185.33567 0 632397 -185.33567 -185.33567 2.2915888e-06 1.5302115e-06 1.5891098e-06 3.7554452e-06 -185.33567 0 Loop time of 12.1317 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.335261156 -185.335668463 -185.335668463 Force two-norm initial, final = 0.255452 2.45664e-08 Force max component initial, final = 0.189194 1.56753e-08 Final line search alpha, max atom move = 1 1.56753e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.741 | 10.741 | 10.741 | 0.0 | 88.54 Neigh | 0.36552 | 0.36552 | 0.36552 | 0.0 | 3.01 Comm | 0.34815 | 0.34815 | 0.34815 | 0.0 | 2.87 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0018353 | 0.0018353 | 0.0018353 | 0.0 | 0.02 Other | | 0.6748 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 117 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 : 632397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632397 -185.37022 -185.37022 -18.049662 35.922183 -18.313324 -71.757843 -185.37022 0 632400 -185.3703 -185.3703 -3.567663 -6.6882777 15.442158 -19.456869 -185.3703 0 632500 -185.37094 -185.37094 1.7548898 2.7160435 2.3765645 0.17206157 -185.37094 0 632600 -185.37096 -185.37096 0.90895325 1.9672192 2.0118078 -1.2521672 -185.37096 0 632700 -185.37097 -185.37097 0.29835323 0.56535126 0.43143477 -0.10172632 -185.37097 0 632800 -185.37097 -185.37097 0.10770924 0.3722102 0.14962356 -0.19870603 -185.37097 0 632900 -185.37098 -185.37098 0.033580261 -0.074103831 -0.017617355 0.19246197 -185.37098 0 633000 -185.37098 -185.37098 -0.087881816 0.12020681 -0.16430397 -0.21954829 -185.37098 0 633100 -185.37098 -185.37098 -0.031134188 -0.020389937 -0.06573201 -0.0072806164 -185.37098 0 633200 -185.37098 -185.37098 0.011792478 -0.038563321 -0.010382936 0.084323691 -185.37098 0 633300 -185.37098 -185.37098 6.5598395e-05 0.0214334 -0.0076263571 -0.013610248 -185.37098 0 633400 -185.37098 -185.37098 -0.0091605702 -0.02084744 -0.0057389541 -0.00089531643 -185.37098 0 633500 -185.37098 -185.37098 0.0034554868 0.020346705 -0.02774025 0.017760005 -185.37098 0 633600 -185.37098 -185.37098 0.0025800296 0.0016956862 0.0020826507 0.0039617517 -185.37098 0 633700 -185.37098 -185.37098 3.5345278e-06 5.2735576e-05 -2.2396373e-05 -1.9735619e-05 -185.37098 0 633765 -185.37098 -185.37098 -9.357404e-07 3.3843903e-07 1.0152653e-06 -4.1609255e-06 -185.37098 0 Loop time of 18.7169 on 1 procs for 1368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.370217186 -185.370975481 -185.370975481 Force two-norm initial, final = 0.347209 1.94509e-08 Force max component initial, final = 0.299469 1.73665e-08 Final line search alpha, max atom move = 1 1.73665e-08 Iterations, force evaluations = 1368 2736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.445 | 15.445 | 15.445 | 0.0 | 82.52 Neigh | 1.5347 | 1.5347 | 1.5347 | 0.0 | 8.20 Comm | 0.43831 | 0.43831 | 0.43831 | 0.0 | 2.34 Output | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.00 Modify | 0.039548 | 0.039548 | 0.039548 | 0.0 | 0.21 Other | | 1.259 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 336 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633765 -185.40978 -185.40978 -9.3475529 48.588491 -21.140345 -55.490805 -185.40978 0 633800 -185.41042 -185.41042 3.4363029 1.9179343 2.6807346 5.7102399 -185.41042 0 633900 -185.41051 -185.41051 -6.4990556 -4.009429 -5.6719595 -9.8157782 -185.41051 0 634000 -185.41053 -185.41053 -0.74833881 -2.0225156 -0.30045374 0.07795294 -185.41053 0 634100 -185.41054 -185.41054 0.021614015 -0.04182716 -0.072795607 0.17946481 -185.41054 0 634200 -185.41054 -185.41054 0.078521581 -0.024453136 0.056530904 0.20348697 -185.41054 0 634300 -185.41054 -185.41054 0.1211942 0.12862704 0.15945438 0.075501175 -185.41054 0 634400 -185.41054 -185.41054 0.017100515 0.055250442 0.033266933 -0.037215831 -185.41054 0 634500 -185.41054 -185.41054 0.018689263 -0.01894994 0.048744023 0.026273706 -185.41054 0 634600 -185.41054 -185.41054 -0.013806842 0.033376986 -0.0079738701 -0.066823643 -185.41054 0 634700 -185.41054 -185.41054 -0.0096348937 -0.013282541 -0.038695665 0.023073525 -185.41054 0 634800 -185.41054 -185.41054 -0.0057242765 0.011781416 -0.00098515489 -0.027969091 -185.41054 0 634900 -185.41054 -185.41054 1.5469997e-06 -0.00069927009 -0.00037117457 0.0010750857 -185.41054 0 634917 -185.41054 -185.41054 -6.8855676e-05 -8.6020671e-05 -0.00016328978 4.2743422e-05 -185.41054 0 Loop time of 15.7042 on 1 procs for 1152 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.409778725 -185.41054181 -185.41054181 Force two-norm initial, final = 0.324629 4.65799e-06 Force max component initial, final = 0.231537 1.17121e-06 Final line search alpha, max atom move = 1 1.17121e-06 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.021 | 13.021 | 13.021 | 0.0 | 82.91 Neigh | 1.3198 | 1.3198 | 1.3198 | 0.0 | 8.40 Comm | 0.48081 | 0.48081 | 0.48081 | 0.0 | 3.06 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0023656 | 0.0023656 | 0.0023656 | 0.0 | 0.02 Other | | 0.8797 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 276 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634917 -185.45038 -185.45038 -13.610985 52.599906 -22.52363 -70.909231 -185.45038 0 635000 -185.45127 -185.45127 -2.8992132 2.7475108 -5.2465412 -6.1986091 -185.45127 0 635100 -185.45129 -185.45129 -0.5584574 -0.084048941 0.10533706 -1.6966603 -185.45129 0 635200 -185.45129 -185.45129 -0.5304503 -0.44382648 -0.51254919 -0.63497522 -185.45129 0 635300 -185.45129 -185.45129 0.016849485 -0.037299521 0.035639748 0.052208229 -185.45129 0 635400 -185.45129 -185.45129 0.019858204 -0.02841783 0.0050635219 0.082928921 -185.45129 0 635500 -185.45129 -185.45129 -0.083108518 -0.17892749 -0.011755603 -0.058642459 -185.45129 0 635600 -185.45129 -185.45129 0.038910753 0.0026795342 0.067277194 0.046775532 -185.45129 0 635700 -185.45129 -185.45129 -0.00072446579 0.0098056778 -0.01759792 0.0056188447 -185.45129 0 635783 -185.45129 -185.45129 -0.0013095962 -0.0018547939 -0.0013426853 -0.00073130949 -185.45129 0 Loop time of 11.3873 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 = -185.450382392 -185.45129191 -185.45129191 Force two-norm initial, final = 0.384267 1.54262e-05 Force max component initial, final = 0.295827 7.7341e-06 Final line search alpha, max atom move = 1 7.7341e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6516 | 9.6516 | 9.6516 | 0.0 | 84.76 Neigh | 0.72264 | 0.72264 | 0.72264 | 0.0 | 6.35 Comm | 0.21047 | 0.21047 | 0.21047 | 0.0 | 1.85 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0017188 | 0.0017188 | 0.0017188 | 0.0 | 0.02 Other | | 0.8006 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 119 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 : 635783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635783 -185.48883 -185.48883 -12.605909 52.925362 -23.893732 -66.849357 -185.48883 0 635800 -185.48949 -185.48949 3.8909109 9.5825327 6.3025456 -4.2123455 -185.48949 0 635900 -185.48961 -185.48961 -2.460157 -3.8887154 -2.8317631 -0.65999251 -185.48961 0 636000 -185.48962 -185.48962 -0.70401418 -1.2970308 -1.478716 0.66370425 -185.48962 0 636100 -185.48963 -185.48963 -0.66295613 -1.0723667 -1.0857657 0.169264 -185.48963 0 636200 -185.48963 -185.48963 -0.36685794 -0.17151238 -0.35182767 -0.57723375 -185.48963 0 636300 -185.48963 -185.48963 -0.00010547465 -0.00013978253 -0.0091978473 0.0090212059 -185.48963 0 636400 -185.48963 -185.48963 0.080784161 0.067693568 0.096214938 0.078443976 -185.48963 0 636500 -185.48963 -185.48963 0.0001126933 0.0010327325 0.0012167095 -0.0019113621 -185.48963 0 636600 -185.48963 -185.48963 -8.1212338e-05 -0.00014196015 1.2067011e-05 -0.00011374387 -185.48963 0 636700 -185.48963 -185.48963 1.4512695e-05 -5.2258234e-06 1.5447991e-05 3.3315918e-05 -185.48963 0 636734 -185.48963 -185.48963 -5.485801e-06 -3.4179182e-06 -4.1066723e-05 2.8027239e-05 -185.48963 0 Loop time of 13.4853 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.48882599 -185.489628519 -185.489628519 Force two-norm initial, final = 0.373202 3.11971e-07 Force max component initial, final = 0.278838 1.71305e-07 Final line search alpha, max atom move = 1 1.71305e-07 Iterations, force evaluations = 951 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.908 | 10.908 | 10.908 | 0.0 | 80.89 Neigh | 1.3622 | 1.3622 | 1.3622 | 0.0 | 10.10 Comm | 0.39286 | 0.39286 | 0.39286 | 0.0 | 2.91 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.022447 | 0.022447 | 0.022447 | 0.0 | 0.17 Other | | 0.7989 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22513 ave 22513 max 22513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22513 Ave neighs/atom = 194.078 Neighbor list builds = 328 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636734 -185.52117 -185.52117 -16.493269 46.39882 -25.563261 -70.315365 -185.52117 0 636800 -185.52183 -185.52183 2.6936075 5.0400013 1.2656713 1.7751499 -185.52183 0 636900 -185.52187 -185.52187 -2.6059432 -3.2325633 -1.7842898 -2.8009766 -185.52187 0 637000 -185.52189 -185.52189 -0.053733024 -0.073852402 -0.24312365 0.15577698 -185.52189 0 637100 -185.5219 -185.5219 -0.017110263 -0.38334088 0.62741785 -0.29540776 -185.5219 0 637200 -185.5219 -185.5219 -0.0030949318 -0.0047824202 -0.012402229 0.0078998534 -185.5219 0 637300 -185.5219 -185.5219 0.0013672645 0.023992974 -0.0011446821 -0.018746499 -185.5219 0 637381 -185.5219 -185.5219 0.0011412197 0.001835281 -0.00084276245 0.0024311404 -185.5219 0 Loop time of 9.1221 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.521173011 -185.521895828 -185.521895828 Force two-norm initial, final = 0.370144 1.89224e-05 Force max component initial, final = 0.29326 1.01406e-05 Final line search alpha, max atom move = 1 1.01406e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2939 | 7.2939 | 7.2939 | 0.0 | 79.96 Neigh | 1.0506 | 1.0506 | 1.0506 | 0.0 | 11.52 Comm | 0.22686 | 0.22686 | 0.22686 | 0.0 | 2.49 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.021759 | 0.021759 | 0.021759 | 0.0 | 0.24 Other | | 0.5287 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 637381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637381 -185.54425 -185.54425 -9.318385 40.201207 -27.608357 -40.548004 -185.54425 0 637400 -185.54453 -185.54453 0.69654224 -0.76535288 -1.5888106 4.4437902 -185.54453 0 637500 -185.54459 -185.54459 -0.5020401 -0.60287667 -0.52261305 -0.38063059 -185.54459 0 637600 -185.5446 -185.5446 -0.15105074 -0.4413669 -0.19208517 0.18029984 -185.5446 0 637700 -185.5446 -185.5446 -0.056506319 -0.032173877 0.014635086 -0.15198017 -185.5446 0 637800 -185.5446 -185.5446 0.065609017 0.026481747 0.05520797 0.11513734 -185.5446 0 637900 -185.5446 -185.5446 0.027003984 0.029517402 0.051451022 4.3528379e-05 -185.5446 0 638000 -185.5446 -185.5446 0.0390378 0.061288834 0.017701823 0.038122742 -185.5446 0 638100 -185.5446 -185.5446 0.011420959 0.036365839 0.071686786 -0.07378975 -185.5446 0 638200 -185.5446 -185.5446 -0.0011770922 -0.0027640071 -0.012526175 0.011758906 -185.5446 0 638300 -185.5446 -185.5446 4.5341821e-05 3.8972764e-05 6.0748342e-05 3.6304357e-05 -185.5446 0 638400 -185.5446 -185.5446 -5.8060291e-08 2.7603339e-07 -1.0420187e-07 -3.4601239e-07 -185.5446 0 638500 -185.5446 -185.5446 -8.1047469e-09 5.1013455e-09 5.1991397e-08 -8.1406983e-08 -185.5446 0 638566 -185.5446 -185.5446 -3.3487472e-09 -9.7794433e-09 -4.2075686e-09 3.9407702e-09 -185.5446 0 Loop time of 15.4861 on 1 procs for 1185 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.54424814 -185.544603277 -185.544603277 Force two-norm initial, final = 0.266535 5.45849e-11 Force max component initial, final = 0.169083 4.07631e-11 Final line search alpha, max atom move = 1 4.07631e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.598 | 13.598 | 13.598 | 0.0 | 87.81 Neigh | 0.5726 | 0.5726 | 0.5726 | 0.0 | 3.70 Comm | 0.33846 | 0.33846 | 0.33846 | 0.0 | 2.19 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.0024168 | 0.0024168 | 0.0024168 | 0.0 | 0.02 Other | | 0.974 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 145 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 : 638566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638566 -185.55452 -185.55452 -1.1483584 33.888805 -19.527783 -17.806097 -185.55452 0 638600 -185.55459 -185.55459 0.58095914 0.63556219 0.044235193 1.06308 -185.55459 0 638700 -185.5546 -185.5546 0.074901309 -0.055964612 0.018320053 0.26234849 -185.5546 0 638800 -185.5546 -185.5546 -0.25901887 -0.20988362 -0.32742066 -0.23975231 -185.5546 0 638900 -185.5546 -185.5546 0.14820866 0.051464222 0.10962572 0.28353604 -185.5546 0 639000 -185.55461 -185.55461 -0.14493296 -0.21523543 -0.080202701 -0.13936074 -185.55461 0 639100 -185.55461 -185.55461 0.012375272 -0.01259463 0.033881642 0.015838803 -185.55461 0 639200 -185.55461 -185.55461 -0.00049049477 -0.0059226227 0.015316261 -0.010865123 -185.55461 0 639296 -185.55461 -185.55461 0.0016587513 0.001541075 0.0017855362 0.0016496426 -185.55461 0 Loop time of 9.49316 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.554520034 -185.554605389 -185.554605389 Force two-norm initial, final = 0.179837 1.83657e-05 Force max component initial, final = 0.141295 7.44558e-06 Final line search alpha, max atom move = 1 7.44558e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1396 | 8.1396 | 8.1396 | 0.0 | 85.74 Neigh | 0.52944 | 0.52944 | 0.52944 | 0.0 | 5.58 Comm | 0.21745 | 0.21745 | 0.21745 | 0.0 | 2.29 Output | 0.016586 | 0.016586 | 0.016586 | 0.0 | 0.17 Modify | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.02 Other | | 0.5885 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 639296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639296 -185.54961 -185.54961 9.8503276 20.687795 -13.324629 22.187816 -185.54961 0 639300 -185.54963 -185.54963 -4.7800106 -5.1386494 -8.1992325 -1.00215 -185.54963 0 639400 -185.54968 -185.54968 -0.38738473 0.2951565 0.57914096 -2.0364516 -185.54968 0 639500 -185.54969 -185.54969 0.05003176 0.0039425836 -0.49937936 0.64553206 -185.54969 0 639600 -185.54969 -185.54969 -0.24593174 -0.39152975 -0.29879686 -0.047468608 -185.54969 0 639700 -185.54969 -185.54969 0.38843208 0.62517367 0.40845946 0.1316631 -185.54969 0 639800 -185.54969 -185.54969 -0.063730589 0.073917851 -0.066069387 -0.19904023 -185.54969 0 639900 -185.54969 -185.54969 -0.065241106 -0.054809842 -0.12535998 -0.015553497 -185.54969 0 640000 -185.54969 -185.54969 0.014543871 0.088500182 -0.10995236 0.065083796 -185.54969 0 640100 -185.54969 -185.54969 -9.1556567e-06 7.4576197e-05 0.00014081853 -0.00024286169 -185.54969 0 640138 -185.54969 -185.54969 5.2287229e-06 3.7181277e-05 -1.3463991e-05 -8.0311176e-06 -185.54969 0 Loop time of 10.9645 on 1 procs for 842 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.549612461 -185.549690315 -185.549690315 Force two-norm initial, final = 0.138612 5.08388e-07 Force max component initial, final = 0.0925083 1.55018e-07 Final line search alpha, max atom move = 0.5 7.7509e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5311 | 9.5311 | 9.5311 | 0.0 | 86.93 Neigh | 0.33294 | 0.33294 | 0.33294 | 0.0 | 3.04 Comm | 0.30624 | 0.30624 | 0.30624 | 0.0 | 2.79 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0017323 | 0.0017323 | 0.0017323 | 0.0 | 0.02 Other | | 0.7922 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4697 ave 4697 max 4697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 640138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640138 -185.52877 -185.52877 7.0474131 0.53024118 -14.750281 35.362279 -185.52877 0 640200 -185.529 -185.529 0.88422513 1.1062526 1.0931234 0.45329935 -185.529 0 640300 -185.52902 -185.52902 0.31701075 0.43211254 0.38288979 0.1360299 -185.52902 0 640400 -185.52902 -185.52902 -0.056478877 0.047072759 -0.065608997 -0.15090039 -185.52902 0 640500 -185.52902 -185.52902 -0.029509898 -0.04666173 -0.0092729979 -0.032594968 -185.52902 0 640600 -185.52902 -185.52902 0.00042056493 -0.00223058 0.0001343169 0.0033579579 -185.52902 0 640700 -185.52902 -185.52902 0.0023044093 0.0047229955 -0.00011668018 0.0023069125 -185.52902 0 640800 -185.52902 -185.52902 2.5930116e-06 -9.4146961e-07 1.267031e-05 -3.9498052e-06 -185.52902 0 640900 -185.52902 -185.52902 -5.0526794e-08 -5.9379835e-08 -6.9033859e-08 -2.3166689e-08 -185.52902 0 640909 -185.52902 -185.52902 2.1150965e-07 3.9992712e-07 -8.8802838e-09 2.4348211e-07 -185.52902 0 Loop time of 9.97098 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.528770917 -185.529018874 -185.529018874 Force two-norm initial, final = 0.162524 1.96585e-09 Force max component initial, final = 0.147449 1.66779e-09 Final line search alpha, max atom move = 1 1.66779e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8114 | 8.8114 | 8.8114 | 0.0 | 88.37 Neigh | 0.23299 | 0.23299 | 0.23299 | 0.0 | 2.34 Comm | 0.15814 | 0.15814 | 0.15814 | 0.0 | 1.59 Output | 0.020744 | 0.020744 | 0.020744 | 0.0 | 0.21 Modify | 0.042432 | 0.042432 | 0.042432 | 0.0 | 0.43 Other | | 0.7052 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 640909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640909 -185.49326 -185.49326 12.02159 -14.727939 -10.450627 61.243336 -185.49326 0 641000 -185.49388 -185.49388 -0.86564747 0.32159963 -0.59194679 -2.3265952 -185.49388 0 641100 -185.4939 -185.4939 -0.46820319 -0.45200999 -0.53159607 -0.4210035 -185.4939 0 641200 -185.4939 -185.4939 -0.0071451637 -0.041827135 -0.054946961 0.075338605 -185.4939 0 641300 -185.49391 -185.49391 -0.037632885 0.052550516 -0.023657705 -0.14179146 -185.49391 0 641400 -185.49391 -185.49391 -0.041472564 -0.026105103 -0.056170274 -0.042142315 -185.49391 0 641500 -185.49391 -185.49391 2.0215674e-05 -1.6774456e-05 0.00013340786 -5.5986384e-05 -185.49391 0 641600 -185.49391 -185.49391 2.8581148e-06 9.2007529e-05 -0.00011145189 2.8018704e-05 -185.49391 0 641615 -185.49391 -185.49391 2.9612869e-08 -4.5741948e-08 1.1976943e-07 1.4811127e-08 -185.49391 0 Loop time of 9.43557 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.493256076 -185.493905247 -185.493905247 Force two-norm initial, final = 0.270997 2.13573e-08 Force max component initial, final = 0.255394 4.20588e-09 Final line search alpha, max atom move = 0.5 2.10294e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9627 | 7.9627 | 7.9627 | 0.0 | 84.39 Neigh | 0.73101 | 0.73101 | 0.73101 | 0.0 | 7.75 Comm | 0.19168 | 0.19168 | 0.19168 | 0.0 | 2.03 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.02 Other | | 0.5484 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641615 -185.44584 -185.44584 20.247747 -22.663514 -4.1937455 87.600501 -185.44584 0 641700 -185.44704 -185.44704 0.39524702 1.5352992 0.72972343 -1.0792816 -185.44704 0 641800 -185.44706 -185.44706 0.22051497 -0.14071837 1.0866954 -0.28443216 -185.44706 0 641900 -185.44707 -185.44707 0.19611257 0.1203275 0.27933679 0.18867342 -185.44707 0 642000 -185.44707 -185.44707 -0.032091871 -0.026959783 -0.04877036 -0.020545468 -185.44707 0 642100 -185.44707 -185.44707 8.62803e-06 -0.00022641083 -0.00018811248 0.0004404074 -185.44707 0 642200 -185.44707 -185.44707 6.6315216e-07 1.8814299e-07 2.0471106e-06 -2.457971e-07 -185.44707 0 642286 -185.44707 -185.44707 -2.3279261e-09 1.3379893e-08 -3.5538016e-09 -1.680987e-08 -185.44707 0 Loop time of 9.02862 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.445837402 -185.447065876 -185.447065876 Force two-norm initial, final = 0.383985 1.15351e-10 Force max component initial, final = 0.365347 7.00965e-11 Final line search alpha, max atom move = 1 7.00965e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4684 | 7.4684 | 7.4684 | 0.0 | 82.72 Neigh | 0.8086 | 0.8086 | 0.8086 | 0.0 | 8.96 Comm | 0.12466 | 0.12466 | 0.12466 | 0.0 | 1.38 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.02 Other | | 0.6253 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 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 : 642286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642286 -185.39038 -185.39038 23.250991 -33.434 -0.60521577 103.79219 -185.39038 0 642300 -185.39173 -185.39173 -8.6489081 7.4949292 7.1910072 -40.632661 -185.39173 0 642400 -185.39205 -185.39205 -0.98739061 -0.67310446 -1.3189435 -0.97012389 -185.39205 0 642500 -185.39206 -185.39206 -0.074459292 -0.12749367 -0.023348273 -0.072535938 -185.39206 0 642600 -185.39206 -185.39206 0.0081319934 0.0073535398 0.023315978 -0.0062735376 -185.39206 0 642694 -185.39206 -185.39206 6.1401773e-06 0.00014884617 -0.00010586974 -2.4555895e-05 -185.39206 0 Loop time of 5.62664 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.390380449 -185.392055934 -185.392055934 Force two-norm initial, final = 0.462026 1.27964e-06 Force max component initial, final = 0.432955 6.21167e-07 Final line search alpha, max atom move = 1 6.21167e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5384 | 4.5384 | 4.5384 | 0.0 | 80.66 Neigh | 0.47276 | 0.47276 | 0.47276 | 0.0 | 8.40 Comm | 0.20336 | 0.20336 | 0.20336 | 0.0 | 3.61 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.01 Other | | 0.4111 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 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 : 642694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642694 -185.33055 -185.33055 19.027296 -49.227106 -2.3242672 108.63326 -185.33055 0 642700 -185.33175 -185.33175 6.5440703 3.6677556 13.744321 2.2201342 -185.33175 0 642800 -185.33235 -185.33235 -1.3495438 -0.38866953 2.9572625 -6.6172243 -185.33235 0 642900 -185.33238 -185.33238 1.378963 0.21791275 0.33225828 3.586718 -185.33238 0 643000 -185.3324 -185.3324 0.87714275 0.65415043 0.58853923 1.3887386 -185.3324 0 643100 -185.3324 -185.3324 0.014366063 0.048226121 0.063670137 -0.068798068 -185.3324 0 643200 -185.3324 -185.3324 -0.017316339 -0.0016098618 -0.0079880376 -0.042351119 -185.3324 0 643300 -185.3324 -185.3324 -0.018914685 -0.013800977 -0.013472758 -0.02947032 -185.3324 0 643400 -185.3324 -185.3324 0.00081621033 0.0011358925 -0.00046474935 0.0017774879 -185.3324 0 643408 -185.3324 -185.3324 -0.00066943463 -0.0093816812 -0.00073341281 0.0081067901 -185.3324 0 Loop time of 10.8794 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.330548287 -185.332399711 -185.332399711 Force two-norm initial, final = 0.505151 5.89383e-05 Force max component initial, final = 0.453246 3.91613e-05 Final line search alpha, max atom move = 1 3.91613e-05 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1872 | 8.1872 | 8.1872 | 0.0 | 75.25 Neigh | 1.8625 | 1.8625 | 1.8625 | 0.0 | 17.12 Comm | 0.30455 | 0.30455 | 0.30455 | 0.0 | 2.80 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0014784 | 0.0014784 | 0.0014784 | 0.0 | 0.01 Other | | 0.5234 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 408 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643408 -185.30791 -185.30791 12.397657 2.0187842 -15.440287 50.614473 -185.30791 0 643500 -185.30828 -185.30828 -3.1474571 -0.30722213 -2.8255074 -6.3096419 -185.30828 0 643600 -185.30829 -185.30829 0.077960779 0.1201484 0.18091089 -0.067176949 -185.30829 0 643700 -185.30829 -185.30829 0.0056549859 0.05159732 0.10782978 -0.14246214 -185.30829 0 643800 -185.30829 -185.30829 0.011305177 0.0086567556 0.037816684 -0.012557908 -185.30829 0 643900 -185.30829 -185.30829 -0.024153093 -0.010856452 -0.028686911 -0.032915914 -185.30829 0 644000 -185.30829 -185.30829 -0.001005036 -0.0079589373 -0.002311784 0.0072556133 -185.30829 0 644100 -185.30829 -185.30829 0.010495787 0.011535677 0.0061128867 0.013838798 -185.30829 0 644200 -185.30829 -185.30829 0.0085247994 0.017526612 0.019879232 -0.011831446 -185.30829 0 644300 -185.30829 -185.30829 0.0052592715 0.012906617 0.0056890716 -0.0028178745 -185.30829 0 644400 -185.30829 -185.30829 0.0047860206 0.0034070439 0.0056795983 0.0052714197 -185.30829 0 644500 -185.30829 -185.30829 -0.00021465418 -0.00017201128 -0.00020399096 -0.00026796029 -185.30829 0 644514 -185.30829 -185.30829 -0.0002920245 0.0012842451 -0.0031809133 0.0010205947 -185.30829 0 Loop time of 14.2887 on 1 procs for 1106 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.30790877 -185.30829065 -185.30829065 Force two-norm initial, final = 0.223868 1.49979e-05 Force max component initial, final = 0.211216 1.3277e-05 Final line search alpha, max atom move = 1 1.3277e-05 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.544 | 12.544 | 12.544 | 0.0 | 87.79 Neigh | 0.51163 | 0.51163 | 0.51163 | 0.0 | 3.58 Comm | 0.42584 | 0.42584 | 0.42584 | 0.0 | 2.98 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0022686 | 0.0022686 | 0.0022686 | 0.0 | 0.02 Other | | 0.8041 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 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 : 644514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644514 -185.24325 -185.24325 16.41376 -58.310642 -5.2459548 112.79788 -185.24325 0 644600 -185.24524 -185.24524 -3.7756658 4.4902664 -8.3816796 -7.4355841 -185.24524 0 644700 -185.24532 -185.24532 1.7819097 0.53633503 1.3959687 3.4134253 -185.24532 0 644800 -185.24535 -185.24535 1.2494344 0.065319326 -0.57021473 4.2531987 -185.24535 0 644900 -185.24538 -185.24538 0.00062605682 -0.11521512 -0.25044316 0.36753644 -185.24538 0 645000 -185.24538 -185.24538 -0.063646123 -0.47373435 0.016893612 0.26590236 -185.24538 0 645100 -185.24538 -185.24538 0.071695568 0.074215536 0.073225708 0.067645462 -185.24538 0 645200 -185.24538 -185.24538 0.03333883 0.12238901 0.060937685 -0.083310207 -185.24538 0 645300 -185.24538 -185.24538 -0.1023395 -0.1938516 -0.083725762 -0.029441139 -185.24538 0 645400 -185.24538 -185.24538 -0.053436396 -0.092728756 -0.030549314 -0.037031118 -185.24538 0 645500 -185.24538 -185.24538 0.0022658597 -0.045708628 0.020898176 0.031608031 -185.24538 0 645600 -185.24538 -185.24538 0.001730162 -0.0033644042 -0.0016932921 0.010248182 -185.24538 0 645662 -185.24538 -185.24538 -0.0023508539 -0.0031644179 -0.0023140589 -0.001574085 -185.24538 0 Loop time of 16.955 on 1 procs for 1148 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.243250007 -185.245378346 -185.245378346 Force two-norm initial, final = 0.538174 2.30584e-05 Force max component initial, final = 0.470781 1.32144e-05 Final line search alpha, max atom move = 1 1.32144e-05 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.351 | 13.351 | 13.351 | 0.0 | 78.74 Neigh | 2.2458 | 2.2458 | 2.2458 | 0.0 | 13.25 Comm | 0.41618 | 0.41618 | 0.41618 | 0.0 | 2.45 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0024314 | 0.0024314 | 0.0024314 | 0.0 | 0.01 Other | | 0.939 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 532 Dangerous builds = 461 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645662 -185.18468 -185.18468 16.945062 -52.713259 -4.2056865 107.75413 -185.18468 0 645700 -185.18632 -185.18632 3.0671526 -6.3813128 12.606608 2.9761628 -185.18632 0 645800 -185.18641 -185.18641 2.2611163 0.84024789 3.7133073 2.2297938 -185.18641 0 645900 -185.18644 -185.18644 -0.1222571 -0.11330277 0.61058015 -0.86404867 -185.18644 0 646000 -185.18645 -185.18645 -1.1145896 -1.6000951 -1.8239756 0.080301961 -185.18645 0 646100 -185.18645 -185.18645 0.0041116822 -0.0058409974 0.14248272 -0.12430668 -185.18645 0 646200 -185.18645 -185.18645 0.012087474 -0.032283866 -0.0015009677 0.070047255 -185.18645 0 646300 -185.18645 -185.18645 0.033735799 -0.0066664195 0.070854511 0.037019306 -185.18645 0 646400 -185.18645 -185.18645 -0.0017808099 -0.0095372523 0.0029420614 0.0012527611 -185.18645 0 646500 -185.18645 -185.18645 -0.0044674424 -0.0065027642 -0.001502627 -0.005396936 -185.18645 0 646600 -185.18645 -185.18645 -0.00073949577 -0.00064059874 -0.00061309954 -0.00096478903 -185.18645 0 646700 -185.18645 -185.18645 -9.741775e-05 -3.5466399e-05 -0.00013284684 -0.00012394001 -185.18645 0 646799 -185.18645 -185.18645 1.6008601e-09 -4.7660335e-09 1.1045566e-08 -1.4769519e-09 -185.18645 0 Loop time of 15.4482 on 1 procs for 1137 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.184682067 -185.186450223 -185.186450223 Force two-norm initial, final = 0.50847 2.25086e-10 Force max component initial, final = 0.449839 5.61359e-11 Final line search alpha, max atom move = 1 5.61359e-11 Iterations, force evaluations = 1137 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.621 | 12.621 | 12.621 | 0.0 | 81.70 Neigh | 1.2422 | 1.2422 | 1.2422 | 0.0 | 8.04 Comm | 0.48715 | 0.48715 | 0.48715 | 0.0 | 3.15 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.022757 | 0.022757 | 0.022757 | 0.0 | 0.15 Other | | 1.075 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 260 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 : 646799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646799 -185.13257 -185.13257 22.680623 -40.348407 -2.100752 110.49103 -185.13257 0 646800 -185.13271 -185.13271 -14.772797 -20.504999 -10.045141 -13.76825 -185.13271 0 646900 -185.13416 -185.13416 -1.1042199 -2.0797738 -1.8940901 0.66120428 -185.13416 0 647000 -185.13419 -185.13419 -1.1748808 -2.3130974 -2.3808501 1.1693051 -185.13419 0 647100 -185.1342 -185.1342 -0.39870565 -0.86824196 -0.79314041 0.46526541 -185.1342 0 647200 -185.1342 -185.1342 0.43322304 0.5630126 0.38597507 0.35068145 -185.1342 0 647300 -185.1342 -185.1342 0.035804435 0.040622609 0.056678264 0.010112431 -185.1342 0 647400 -185.1342 -185.1342 0.013431731 0.010436874 -0.033322327 0.063180646 -185.1342 0 647500 -185.1342 -185.1342 -0.0007328289 -0.0024171381 4.7747565e-06 0.00021387665 -185.1342 0 647600 -185.1342 -185.1342 -0.00019485701 0.0013879744 -0.00164393 -0.00032861547 -185.1342 0 647700 -185.1342 -185.1342 -2.8180617e-06 2.0214762e-05 -2.8445151e-05 -2.237971e-07 -185.1342 0 647800 -185.1342 -185.1342 -7.4866728e-09 1.4918005e-07 -1.2435805e-07 -4.7282021e-08 -185.1342 0 647856 -185.1342 -185.1342 -1.199595e-08 -1.0064701e-08 -1.1539758e-08 -1.4383392e-08 -185.1342 0 Loop time of 15.0431 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 = -185.132574758 -185.134204814 -185.134204814 Force two-norm initial, final = 0.497652 1.41525e-10 Force max component initial, final = 0.461357 6.00508e-11 Final line search alpha, max atom move = 1 6.00508e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.969 | 11.969 | 11.969 | 0.0 | 79.57 Neigh | 1.677 | 1.677 | 1.677 | 0.0 | 11.15 Comm | 0.41315 | 0.41315 | 0.41315 | 0.0 | 2.75 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.01849 | 0.01849 | 0.01849 | 0.0 | 0.12 Other | | 0.9647 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 381 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647856 -185.0891 -185.0891 17.619084 -43.644269 4.0893454 92.412177 -185.0891 0 647900 -185.09016 -185.09016 0.44977671 -1.7050272 2.4308363 0.62352103 -185.09016 0 648000 -185.09021 -185.09021 1.1622987 0.95946694 1.386853 1.1405761 -185.09021 0 648100 -185.09022 -185.09022 -0.043608248 -0.069807795 -0.26845899 0.20744204 -185.09022 0 648200 -185.09023 -185.09023 0.13510581 0.17338391 0.39954502 -0.1676115 -185.09023 0 648300 -185.09023 -185.09023 -0.050463631 -0.047386396 -0.10895457 0.004950073 -185.09023 0 648400 -185.09023 -185.09023 -0.0012488835 -0.0010389907 0.00083777967 -0.0035454395 -185.09023 0 648443 -185.09023 -185.09023 0.00028077236 -0.00018371777 0.00020749319 0.00081854167 -185.09023 0 Loop time of 8.28199 on 1 procs for 587 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 = -185.089100734 -185.090226402 -185.090226402 Force two-norm initial, final = 0.432407 4.69541e-06 Force max component initial, final = 0.385971 3.41831e-06 Final line search alpha, max atom move = 1 3.41831e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.694 | 6.694 | 6.694 | 0.0 | 80.83 Neigh | 0.74187 | 0.74187 | 0.74187 | 0.0 | 8.96 Comm | 0.26308 | 0.26308 | 0.26308 | 0.0 | 3.18 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.01 Other | | 0.5815 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 189 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 : 648443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648443 -185.0549 -185.0549 8.1751412 -38.9456 0.2949852 63.176039 -185.0549 0 648500 -185.0555 -185.0555 -2.4887694 -1.3506445 -1.0445406 -5.0711229 -185.0555 0 648600 -185.05551 -185.05551 0.043616477 0.095259429 0.012001726 0.023588276 -185.05551 0 648700 -185.05551 -185.05551 0.0012369497 -0.05467838 0.025844579 0.03254465 -185.05551 0 648800 -185.05551 -185.05551 -0.00025699051 -0.0013823401 -0.0017186868 0.0023300554 -185.05551 0 648841 -185.05551 -185.05551 7.8450958e-06 3.093845e-05 5.0458941e-05 -5.7862103e-05 -185.05551 0 Loop time of 5.30564 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 = -185.054901215 -185.055513728 -185.055513728 Force two-norm initial, final = 0.314279 8.41871e-07 Force max component initial, final = 0.263912 2.41686e-07 Final line search alpha, max atom move = 1 2.41686e-07 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7046 | 4.7046 | 4.7046 | 0.0 | 88.67 Neigh | 0.28059 | 0.28059 | 0.28059 | 0.0 | 5.29 Comm | 0.065347 | 0.065347 | 0.065347 | 0.0 | 1.23 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.02 Other | | 0.2541 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648841 -185.03058 -185.03058 8.6637591 -26.205769 0.90150604 51.295541 -185.03058 0 648900 -185.03091 -185.03091 -2.4779012 -3.3711118 -1.7658555 -2.2967363 -185.03091 0 649000 -185.03093 -185.03093 0.10584834 -0.2381258 0.49458252 0.061088299 -185.03093 0 649100 -185.03093 -185.03093 -0.11622479 -0.207037 0.025271573 -0.16690895 -185.03093 0 649200 -185.03093 -185.03093 0.11724439 0.14497909 0.11988773 0.086866361 -185.03093 0 649300 -185.03093 -185.03093 0.02084391 0.026574035 0.015709212 0.020248484 -185.03093 0 649400 -185.03093 -185.03093 0.0042758706 0.011560521 0.00073918572 0.0005279056 -185.03093 0 649500 -185.03093 -185.03093 -0.0062713003 -0.0019997864 -0.0088867754 -0.0079273389 -185.03093 0 649583 -185.03093 -185.03093 -0.0064962574 -0.0050716186 -0.0057741708 -0.0086429829 -185.03093 0 Loop time of 9.60452 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.030582608 -185.030931893 -185.030931893 Force two-norm initial, final = 0.243531 4.83951e-05 Force max component initial, final = 0.214303 3.61061e-05 Final line search alpha, max atom move = 1 3.61061e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4261 | 8.4261 | 8.4261 | 0.0 | 87.73 Neigh | 0.23344 | 0.23344 | 0.23344 | 0.0 | 2.43 Comm | 0.36032 | 0.36032 | 0.36032 | 0.0 | 3.75 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.042413 | 0.042413 | 0.042413 | 0.0 | 0.44 Other | | 0.542 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 70 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 : 649583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649583 -185.01715 -185.01715 8.8021565 -5.9925797 0.91384533 31.485204 -185.01715 0 649600 -185.01725 -185.01725 0.77944313 0.67963448 -0.063408611 1.7221035 -185.01725 0 649700 -185.01728 -185.01728 0.10969878 0.63241145 -0.017880165 -0.28543496 -185.01728 0 649800 -185.01728 -185.01728 0.039747303 0.056348728 0.050742211 0.012150969 -185.01728 0 649900 -185.01728 -185.01728 0.057966862 -0.021917859 0.10021096 0.095607488 -185.01728 0 650000 -185.01728 -185.01728 -0.059017453 -0.043271923 -0.049153366 -0.08462707 -185.01728 0 650100 -185.01728 -185.01728 0.001945608 -0.0012714623 0.0016286035 0.0054796827 -185.01728 0 650200 -185.01728 -185.01728 0.00031156617 -0.00030666912 0.0014879648 -0.00024659722 -185.01728 0 650251 -185.01728 -185.01728 -0.00020842825 -0.00066320516 -3.8579927e-06 4.1778392e-05 -185.01728 0 Loop time of 8.52119 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.017146584 -185.017279789 -185.017279789 Force two-norm initial, final = 0.135822 2.79387e-06 Force max component initial, final = 0.131552 2.77133e-06 Final line search alpha, max atom move = 1 2.77133e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4923 | 7.4923 | 7.4923 | 0.0 | 87.93 Neigh | 0.13036 | 0.13036 | 0.13036 | 0.0 | 1.53 Comm | 0.32952 | 0.32952 | 0.32952 | 0.0 | 3.87 Output | 0.02068 | 0.02068 | 0.02068 | 0.0 | 0.24 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.02 Other | | 0.547 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 37 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 : 650251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650251 -185.01472 -185.01472 2.8541389 -8.0681677 7.2533069 9.3772774 -185.01472 0 650300 -185.01473 -185.01473 -0.056183591 0.098403162 0.06939611 -0.33635005 -185.01473 0 650400 -185.01473 -185.01473 0.039832448 -0.021843651 0.015793528 0.12554747 -185.01473 0 650500 -185.01473 -185.01473 0.097262537 0.12867139 0.093889061 0.069227156 -185.01473 0 650600 -185.01473 -185.01473 0.040470353 0.15847815 0.030191892 -0.067258981 -185.01473 0 650691 -185.01473 -185.01473 0.00022089247 0.00046628948 0.000568473 -0.00037208507 -185.01473 0 Loop time of 5.56125 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 = -185.014720593 -185.014731735 -185.014731735 Force two-norm initial, final = 0.060202 8.23225e-06 Force max component initial, final = 0.0391839 2.37537e-06 Final line search alpha, max atom move = 1 2.37537e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0004 | 5.0004 | 5.0004 | 0.0 | 89.91 Neigh | 0.022477 | 0.022477 | 0.022477 | 0.0 | 0.40 Comm | 0.11276 | 0.11276 | 0.11276 | 0.0 | 2.03 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.02 Other | | 0.4246 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 650691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650691 -185.02352 -185.02352 8.9366915 16.508576 11.662513 -1.3610143 -185.02352 0 650700 -185.02354 -185.02354 -0.41702885 -0.88565636 -0.46072867 0.095298472 -185.02354 0 650800 -185.02355 -185.02355 -0.005138584 0.065144263 0.0054452184 -0.086005234 -185.02355 0 650900 -185.02355 -185.02355 -0.0024010122 6.549264e-06 0.00041748387 -0.0076270698 -185.02355 0 650983 -185.02355 -185.02355 -0.0021690237 -0.0035540008 -0.0024192543 -0.0005338159 -185.02355 0 Loop time of 3.68616 on 1 procs for 292 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.023524181 -185.023545731 -185.023545731 Force two-norm initial, final = 0.085465 2.24896e-05 Force max component initial, final = 0.0689846 1.48514e-05 Final line search alpha, max atom move = 1 1.48514e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3109 | 3.3109 | 3.3109 | 0.0 | 89.82 Neigh | 0.031098 | 0.031098 | 0.031098 | 0.0 | 0.84 Comm | 0.093029 | 0.093029 | 0.093029 | 0.0 | 2.52 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.02 Other | | 0.2504 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650983 -185.04317 -185.04317 3.0715236 27.517309 3.7885042 -22.091242 -185.04317 0 651000 -185.0433 -185.0433 -2.5896913 0.014875488 -0.88556449 -6.898385 -185.0433 0 651100 -185.04332 -185.04332 -0.07513201 -0.053922169 0.25930542 -0.43077928 -185.04332 0 651200 -185.04333 -185.04333 0.18622317 0.12054696 0.10458153 0.33354103 -185.04333 0 651300 -185.04333 -185.04333 -0.18766873 -0.42315184 -0.13970966 -0.00014468372 -185.04333 0 651400 -185.04333 -185.04333 -0.0012061895 0.01148867 0.020247081 -0.035354319 -185.04333 0 651500 -185.04333 -185.04333 -0.023266229 0.020655991 -0.036128537 -0.054326139 -185.04333 0 651596 -185.04333 -185.04333 -0.0024669739 -0.004058283 -0.0031993179 -0.00014332085 -185.04333 0 Loop time of 7.85112 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.043168702 -185.043326089 -185.043326089 Force two-norm initial, final = 0.15055 2.61817e-05 Force max component initial, final = 0.114995 1.69573e-05 Final line search alpha, max atom move = 1 1.69573e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8805 | 6.8805 | 6.8805 | 0.0 | 87.64 Neigh | 0.1734 | 0.1734 | 0.1734 | 0.0 | 2.21 Comm | 0.33978 | 0.33978 | 0.33978 | 0.0 | 4.33 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.02 Other | | 0.456 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651596 -185.07315 -185.07315 -6.6099704 34.925842 1.3861439 -56.141897 -185.07315 0 651600 -185.07333 -185.07333 49.247774 61.182008 32.309729 54.251584 -185.07333 0 651700 -185.07363 -185.07363 0.33737351 0.53777856 -0.099110889 0.57345286 -185.07363 0 651800 -185.07364 -185.07364 0.35646196 0.66628648 0.31897645 0.084122954 -185.07364 0 651900 -185.07365 -185.07365 0.49589825 -0.023237738 0.54971954 0.96121294 -185.07365 0 652000 -185.07365 -185.07365 -0.01011711 0.0085338421 0.017662342 -0.056547514 -185.07365 0 652100 -185.07365 -185.07365 -0.00066991051 0.0043142154 -0.011370496 0.0050465493 -185.07365 0 652200 -185.07365 -185.07365 -0.0031354283 0.0052778734 -0.00069205339 -0.013992105 -185.07365 0 652300 -185.07365 -185.07365 -0.015470298 -0.0027403473 -0.047977474 0.0043069264 -185.07365 0 652400 -185.07365 -185.07365 -0.00011468591 -0.00025863892 -0.00014958268 6.4163867e-05 -185.07365 0 652500 -185.07365 -185.07365 -3.9394373e-06 -6.6904154e-06 2.5576191e-05 -3.0704088e-05 -185.07365 0 652600 -185.07365 -185.07365 -1.8215627e-06 -3.0419381e-06 -1.506269e-06 -9.1648115e-07 -185.07365 0 652629 -185.07365 -185.07365 1.4863955e-08 2.726814e-08 4.6007075e-08 -2.8683351e-08 -185.07365 0 Loop time of 13.6277 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.073152619 -185.073647975 -185.073647975 Force two-norm initial, final = 0.279792 2.74818e-10 Force max component initial, final = 0.234611 1.92248e-10 Final line search alpha, max atom move = 1 1.92248e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.607 | 11.607 | 11.607 | 0.0 | 85.17 Neigh | 0.7632 | 0.7632 | 0.7632 | 0.0 | 5.60 Comm | 0.51112 | 0.51112 | 0.51112 | 0.0 | 3.75 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0021269 | 0.0021269 | 0.0021269 | 0.0 | 0.02 Other | | 0.7436 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 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 : 652629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652629 -185.11253 -185.11253 -15.749527 33.881148 -6.4131952 -74.716534 -185.11253 0 652700 -185.11333 -185.11333 2.6134759 2.5239445 2.5792175 2.7372658 -185.11333 0 652800 -185.11335 -185.11335 1.424661 0.84545444 0.90302583 2.5255028 -185.11335 0 652900 -185.11336 -185.11336 1.4290171 0.88679893 0.87219316 2.5280591 -185.11336 0 653000 -185.11336 -185.11336 -0.18209198 0.64070245 -0.66294824 -0.52403016 -185.11336 0 653100 -185.11336 -185.11336 -0.0063625978 0.013015901 5.7539236e-05 -0.032161234 -185.11336 0 653200 -185.11336 -185.11336 0.000237771 -0.00021282611 0.0013303434 -0.00040420423 -185.11336 0 653300 -185.11336 -185.11336 -0.00042318231 0.0012057967 -0.0037395262 0.0012641826 -185.11336 0 653400 -185.11336 -185.11336 0.00014904606 7.3688676e-05 0.00021120114 0.00016224837 -185.11336 0 653500 -185.11336 -185.11336 2.1605297e-07 -7.9649755e-07 -1.684706e-06 3.1293625e-06 -185.11336 0 653600 -185.11336 -185.11336 -5.6294735e-09 -1.5613926e-08 -6.4741387e-09 5.1996442e-09 -185.11336 0 653647 -185.11336 -185.11336 -2.3023882e-09 -7.9071237e-09 2.5046184e-09 -1.5046594e-09 -185.11336 0 Loop time of 14.4018 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.112526465 -185.113362327 -185.113362327 Force two-norm initial, final = 0.348574 3.59667e-11 Force max component initial, final = 0.3122 3.30284e-11 Final line search alpha, max atom move = 1 3.30284e-11 Iterations, force evaluations = 1018 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 77.65 Neigh | 1.873 | 1.873 | 1.873 | 0.0 | 13.01 Comm | 0.4627 | 0.4627 | 0.4627 | 0.0 | 3.21 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.018469 | 0.018469 | 0.018469 | 0.0 | 0.13 Other | | 0.8646 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 348 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653647 -185.16023 -185.16023 -28.588066 31.011998 -8.1900749 -108.58612 -185.16023 0 653700 -185.16154 -185.16154 4.0372799 10.913068 -0.91409189 2.1128632 -185.16154 0 653800 -185.16167 -185.16167 2.3549124 3.3465969 2.7015311 1.0166092 -185.16167 0 653900 -185.16173 -185.16173 1.2016665 2.7781116 3.4302802 -2.6033922 -185.16173 0 654000 -185.16175 -185.16175 0.23696712 0.27058067 0.23822784 0.20209284 -185.16175 0 654100 -185.16176 -185.16176 0.36427654 0.42997848 0.30560954 0.35724159 -185.16176 0 654200 -185.16176 -185.16176 0.0060108064 0.033348286 -0.01321443 -0.0021014371 -185.16176 0 654300 -185.16176 -185.16176 0.0019831753 0.0014929827 0.0083087579 -0.0038522148 -185.16176 0 654343 -185.16176 -185.16176 -0.00072668214 -0.00081085354 -0.00048601924 -0.00088317365 -185.16176 0 Loop time of 11.0348 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 = -185.16023322 -185.161758901 -185.161758901 Force two-norm initial, final = 0.47835 7.42628e-06 Force max component initial, final = 0.453646 3.68999e-06 Final line search alpha, max atom move = 1 3.68999e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7669 | 7.7669 | 7.7669 | 0.0 | 70.39 Neigh | 2.3593 | 2.3593 | 2.3593 | 0.0 | 21.38 Comm | 0.29599 | 0.29599 | 0.29599 | 0.0 | 2.68 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.017821 | 0.017821 | 0.017821 | 0.0 | 0.16 Other | | 0.5946 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 467 Dangerous builds = 343 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654343 -185.21544 -185.21544 -22.748238 40.112769 -2.6913727 -105.66611 -185.21544 0 654400 -185.21704 -185.21704 -8.067992 -15.488067 -8.8265053 0.11059625 -185.21704 0 654500 -185.21714 -185.21714 -1.1751387 -1.179133 -0.71421394 -1.6320691 -185.21714 0 654600 -185.21715 -185.21715 0.0063997296 0.18940525 -0.32261544 0.15240938 -185.21715 0 654700 -185.21715 -185.21715 0.034079257 0.011378304 0.070582889 0.020276577 -185.21715 0 654800 -185.21715 -185.21715 0.0097244675 0.0091708125 0.009711315 0.010291275 -185.21715 0 654900 -185.21715 -185.21715 -0.0044854987 0.0084187735 -0.0071329341 -0.014742335 -185.21715 0 655000 -185.21715 -185.21715 -0.00047348671 -0.0012765819 -0.00029830017 0.00015442198 -185.21715 0 655100 -185.21715 -185.21715 9.9079933e-07 2.9502832e-05 -0.00027246049 0.00024593006 -185.21715 0 655142 -185.21715 -185.21715 -8.6591154e-05 -0.00015767278 -0.00022957471 0.00012747403 -185.21715 0 Loop time of 10.8228 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.215437668 -185.217150528 -185.217150528 Force two-norm initial, final = 0.47872 1.28482e-06 Force max component initial, final = 0.441311 9.5862e-07 Final line search alpha, max atom move = 1 9.5862e-07 Iterations, force evaluations = 799 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9464 | 8.9464 | 8.9464 | 0.0 | 82.66 Neigh | 0.88836 | 0.88836 | 0.88836 | 0.0 | 8.21 Comm | 0.37 | 0.37 | 0.37 | 0.0 | 3.42 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.02 Other | | 0.616 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 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 : 655142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655142 -185.27562 -185.27562 -22.301518 44.779356 2.2920027 -113.97591 -185.27562 0 655200 -185.27745 -185.27745 3.4683017 0.0044324447 5.6310529 4.7694196 -185.27745 0 655300 -185.27755 -185.27755 2.4859868 1.0621339 1.256412 5.1394143 -185.27755 0 655400 -185.27756 -185.27756 -0.12506921 0.02404282 -0.28058265 -0.11866781 -185.27756 0 655500 -185.27756 -185.27756 0.0032838982 0.0061694786 0.0048861858 -0.0012039697 -185.27756 0 655600 -185.27756 -185.27756 0.00042365996 0.00031274792 0.00030995696 0.00064827501 -185.27756 0 655650 -185.27756 -185.27756 0.00010215416 0.00026020428 -4.120621e-05 8.7464409e-05 -185.27756 0 Loop time of 7.17994 on 1 procs for 508 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 = -185.275617873 -185.277564162 -185.277564162 Force two-norm initial, final = 0.518311 1.27099e-06 Force max component initial, final = 0.475885 1.0859e-06 Final line search alpha, max atom move = 1 1.0859e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5275 | 5.5275 | 5.5275 | 0.0 | 76.98 Neigh | 0.93531 | 0.93531 | 0.93531 | 0.0 | 13.03 Comm | 0.17155 | 0.17155 | 0.17155 | 0.0 | 2.39 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.021358 | 0.021358 | 0.021358 | 0.0 | 0.30 Other | | 0.5241 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 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 : 655650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655650 -185.33815 -185.33815 -27.017477 41.538797 2.9517706 -125.543 -185.33815 0 655700 -185.34016 -185.34016 -4.3003032 8.0679687 -12.863106 -8.1057719 -185.34016 0 655800 -185.34029 -185.34029 -1.5218474 -2.0755047 -1.9718633 -0.51817409 -185.34029 0 655900 -185.34035 -185.34035 -1.9150485 -3.6269192 -4.3236836 2.2054573 -185.34035 0 656000 -185.34037 -185.34037 -0.37257521 -0.90871751 -0.64893312 0.43992499 -185.34037 0 656100 -185.34037 -185.34037 -0.04748275 0.0042160605 -0.01856072 -0.12810359 -185.34037 0 656200 -185.34037 -185.34037 0.012884322 0.012873992 0.041395143 -0.015616168 -185.34037 0 656300 -185.34037 -185.34037 0.0031557246 0.018528449 -0.018301672 0.0092403973 -185.34037 0 656400 -185.34037 -185.34037 -0.00053171259 0.0035361418 0.012462318 -0.017593598 -185.34037 0 656500 -185.34037 -185.34037 -0.00024832881 -0.00088458039 -0.00046899779 0.00060859175 -185.34037 0 656552 -185.34037 -185.34037 -7.888847e-05 -0.00015798912 -9.429378e-05 1.5617494e-05 -185.34037 0 Loop time of 13.3584 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.338149331 -185.340374779 -185.340374779 Force two-norm initial, final = 0.559132 2.04332e-06 Force max component initial, final = 0.524058 6.59148e-07 Final line search alpha, max atom move = 1 6.59148e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.111 | 10.111 | 10.111 | 0.0 | 75.69 Neigh | 1.996 | 1.996 | 1.996 | 0.0 | 14.94 Comm | 0.3763 | 0.3763 | 0.3763 | 0.0 | 2.82 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.01 Other | | 0.8732 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22453 ave 22453 max 22453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22453 Ave neighs/atom = 193.56 Neighbor list builds = 420 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656552 -185.39954 -185.39954 -24.270118 39.497395 4.8834153 -117.19117 -185.39954 0 656600 -185.40148 -185.40148 -3.0054713 3.8534764 -7.9131562 -4.9567342 -185.40148 0 656700 -185.40166 -185.40166 0.11307501 0.067653754 1.7093038 -1.4377326 -185.40166 0 656800 -185.40167 -185.40167 -0.13645525 -0.38133418 0.11542359 -0.14345516 -185.40167 0 656900 -185.40167 -185.40167 0.16022602 0.16282264 0.19011636 0.12773906 -185.40167 0 657000 -185.40167 -185.40167 -0.02684009 -0.012764518 -0.040340228 -0.027415524 -185.40167 0 657100 -185.40167 -185.40167 -0.020043956 -0.016865855 -0.018772807 -0.024493206 -185.40167 0 657109 -185.40167 -185.40167 -0.0018503874 -0.0041178715 -0.0051075799 0.0036742891 -185.40167 0 Loop time of 7.66747 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 = -185.399540239 -185.40166779 -185.40166779 Force two-norm initial, final = 0.523619 4.13428e-05 Force max component initial, final = 0.489062 2.13104e-05 Final line search alpha, max atom move = 1 2.13104e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.324 | 6.324 | 6.324 | 0.0 | 82.48 Neigh | 0.67365 | 0.67365 | 0.67365 | 0.0 | 8.79 Comm | 0.11917 | 0.11917 | 0.11917 | 0.0 | 1.55 Output | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.27 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.02 Other | | 0.5288 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 657109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657109 -185.45599 -185.45599 -18.388537 33.863706 9.0985433 -98.12786 -185.45599 0 657200 -185.45758 -185.45758 -0.12291996 -1.4534023 0.1483052 0.93633725 -185.45758 0 657300 -185.45761 -185.45761 -0.025881607 -0.015238958 -0.087525535 0.025119671 -185.45761 0 657400 -185.45762 -185.45762 0.11646012 0.11231019 0.16025805 0.076812112 -185.45762 0 657500 -185.45762 -185.45762 0.00020090111 -0.0035935158 0.0011600459 0.0030361732 -185.45762 0 657586 -185.45762 -185.45762 3.6583401e-05 6.3236612e-05 5.0249671e-06 4.1488625e-05 -185.45762 0 Loop time of 6.74779 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.455987325 -185.457615845 -185.457615845 Force two-norm initial, final = 0.441635 4.10453e-07 Force max component initial, final = 0.409402 2.63722e-07 Final line search alpha, max atom move = 1 2.63722e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.487 | 5.487 | 5.487 | 0.0 | 81.32 Neigh | 0.68018 | 0.68018 | 0.68018 | 0.0 | 10.08 Comm | 0.20584 | 0.20584 | 0.20584 | 0.0 | 3.05 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.01 Other | | 0.3736 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 148 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657586 -185.50292 -185.50292 -15.115734 22.773583 13.2848 -81.405586 -185.50292 0 657600 -185.50383 -185.50383 3.5303012 6.7312027 10.13062 -6.2709192 -185.50383 0 657700 -185.50409 -185.50409 0.44162433 0.050517398 0.66349054 0.61086505 -185.50409 0 657800 -185.50412 -185.50412 0.079516518 0.073621543 0.069162788 0.095765224 -185.50412 0 657900 -185.50412 -185.50412 0.0084691701 -0.097451903 0.059488006 0.063371407 -185.50412 0 658000 -185.50412 -185.50412 -0.016393082 0.0088158356 0.036460697 -0.094455778 -185.50412 0 658100 -185.50412 -185.50412 -0.011549946 -0.027497608 -0.037994313 0.030842082 -185.50412 0 658200 -185.50412 -185.50412 0.022235856 0.03318383 0.01423889 0.019284846 -185.50412 0 658300 -185.50412 -185.50412 0.0024351187 -0.0077920212 -0.0091443102 0.024241687 -185.50412 0 658400 -185.50412 -185.50412 -1.9225091e-06 -7.2495763e-07 -2.8488632e-06 -2.1937065e-06 -185.50412 0 658500 -185.50412 -185.50412 -2.8521109e-10 -3.5138368e-08 -4.9715228e-08 8.3997963e-08 -185.50412 0 658542 -185.50412 -185.50412 -2.5325403e-10 -1.1898038e-09 1.7941503e-11 4.1210024e-10 -185.50412 0 Loop time of 12.6435 on 1 procs for 956 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.502918979 -185.504121222 -185.504121222 Force two-norm initial, final = 0.36283 9.01504e-12 Force max component initial, final = 0.339573 4.96134e-12 Final line search alpha, max atom move = 1 4.96134e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.15 | 11.15 | 11.15 | 0.0 | 88.18 Neigh | 0.37914 | 0.37914 | 0.37914 | 0.0 | 3.00 Comm | 0.24882 | 0.24882 | 0.24882 | 0.0 | 1.97 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.001996 | 0.001996 | 0.001996 | 0.0 | 0.02 Other | | 0.8636 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 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 : 658542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658542 -185.53765 -185.53765 -15.201778 9.6663019 8.6744065 -63.946042 -185.53765 0 658600 -185.53826 -185.53826 3.1588688 7.4516764 5.6812481 -3.6563182 -185.53826 0 658700 -185.53831 -185.53831 2.3555029 3.1460855 3.1768395 0.74358374 -185.53831 0 658800 -185.53833 -185.53833 1.4983579 1.8438763 2.271135 0.38006221 -185.53833 0 658900 -185.53833 -185.53833 0.096108558 0.25843029 -0.2885342 0.31842959 -185.53833 0 659000 -185.53833 -185.53833 0.1209267 0.069314423 0.17189683 0.12156885 -185.53833 0 659100 -185.53833 -185.53833 0.078845612 0.039882723 0.1843649 0.012289217 -185.53833 0 659200 -185.53834 -185.53834 0.019014528 -0.070251365 0.04636805 0.080926898 -185.53834 0 659300 -185.53834 -185.53834 0.013392591 0.036446201 0.041306169 -0.037574598 -185.53834 0 659400 -185.53834 -185.53834 0.012133062 -0.0077773717 0.041244085 0.0029324738 -185.53834 0 659500 -185.53834 -185.53834 0.0062141763 -0.017032117 0.037363531 -0.0016888849 -185.53834 0 659600 -185.53834 -185.53834 0.0071593256 0.0031327695 0.010436042 0.0079091654 -185.53834 0 659700 -185.53834 -185.53834 -4.162265e-06 -5.3120385e-05 8.1838224e-05 -4.1204634e-05 -185.53834 0 659742 -185.53834 -185.53834 -4.0773107e-06 3.1065073e-06 -1.4882079e-05 -4.5636056e-07 -185.53834 0 Loop time of 17.3428 on 1 procs for 1200 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.537646209 -185.538335325 -185.538335325 Force two-norm initial, final = 0.276542 1.78161e-07 Force max component initial, final = 0.266695 6.20581e-08 Final line search alpha, max atom move = 0.5 3.1029e-08 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.727 | 13.727 | 13.727 | 0.0 | 79.15 Neigh | 2.2809 | 2.2809 | 2.2809 | 0.0 | 13.15 Comm | 0.40602 | 0.40602 | 0.40602 | 0.0 | 2.34 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.0024471 | 0.0024471 | 0.0024471 | 0.0 | 0.01 Other | | 0.9258 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 462 Dangerous builds = 390 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659742 -185.5581 -185.5581 -10.767435 -8.5793528 12.020273 -35.743224 -185.5581 0 659800 -185.55831 -185.55831 1.3292161 4.6111114 2.7768924 -3.4003556 -185.55831 0 659900 -185.55833 -185.55833 -0.10451735 -0.30184189 0.074109831 -0.085819997 -185.55833 0 660000 -185.55833 -185.55833 0.094731492 0.13041829 0.19509034 -0.041314145 -185.55833 0 660100 -185.55833 -185.55833 -0.00023295999 0.00032243452 -0.0032831516 0.0022618371 -185.55833 0 660200 -185.55833 -185.55833 0.00039451695 0.00040196767 0.00094710713 -0.00016552395 -185.55833 0 660300 -185.55833 -185.55833 8.8037295e-07 -2.9038376e-06 1.7790822e-05 -1.2245865e-05 -185.55833 0 660400 -185.55833 -185.55833 8.4871348e-09 -7.6664308e-08 1.8471381e-07 -8.25881e-08 -185.55833 0 660489 -185.55833 -185.55833 -2.6430494e-09 -1.7828443e-09 -3.3654774e-09 -2.7808265e-09 -185.55833 0 Loop time of 9.74991 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.558098716 -185.558327326 -185.558327326 Force two-norm initial, final = 0.163861 2.86406e-11 Force max component initial, final = 0.149049 1.40316e-11 Final line search alpha, max atom move = 1 1.40316e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2969 | 8.2969 | 8.2969 | 0.0 | 85.10 Neigh | 0.59606 | 0.59606 | 0.59606 | 0.0 | 6.11 Comm | 0.3324 | 0.3324 | 0.3324 | 0.0 | 3.41 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.02 Other | | 0.5227 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 660489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660489 -185.56326 -185.56326 -3.9741332 -25.794382 22.426065 -8.5540827 -185.56326 0 660500 -185.56328 -185.56328 1.1062033 1.4281415 1.7315117 0.15895661 -185.56328 0 660600 -185.56329 -185.56329 -0.00051310673 0.024936311 0.0044334428 -0.030909074 -185.56329 0 660700 -185.56329 -185.56329 -0.040491216 -0.033563297 -0.036739169 -0.051171182 -185.56329 0 660800 -185.56329 -185.56329 8.8365284e-05 2.7160579e-05 0.00021517145 2.2763827e-05 -185.56329 0 660872 -185.56329 -185.56329 -2.3841339e-05 1.3676022e-05 8.0047742e-06 -9.3204814e-05 -185.56329 0 Loop time of 4.92592 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 = -185.563255388 -185.56329322 -185.56329322 Force two-norm initial, final = 0.147195 4.61846e-07 Force max component initial, final = 0.107552 3.88625e-07 Final line search alpha, max atom move = 1 3.88625e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4177 | 4.4177 | 4.4177 | 0.0 | 89.68 Neigh | 0.059063 | 0.059063 | 0.059063 | 0.0 | 1.20 Comm | 0.17593 | 0.17593 | 0.17593 | 0.0 | 3.57 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.02 Other | | 0.2722 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660872 -185.55345 -185.55345 7.0562664 -33.120709 35.570306 18.719202 -185.55345 0 660900 -185.55354 -185.55354 0.0092649807 -0.73738635 -0.454417 1.2195983 -185.55354 0 661000 -185.55355 -185.55355 -0.015828322 0.15471979 0.05096364 -0.25316839 -185.55355 0 661100 -185.55355 -185.55355 -0.0076943272 0.0072529357 -0.025908646 -0.0044272711 -185.55355 0 661200 -185.55355 -185.55355 0.020603082 0.021175936 0.050314544 -0.0096812351 -185.55355 0 661300 -185.55355 -185.55355 -0.0072897196 -0.0083147456 -0.0070494595 -0.0065049538 -185.55355 0 661400 -185.55355 -185.55355 1.5132688e-06 8.8089591e-06 -2.3550171e-05 1.9281018e-05 -185.55355 0 661452 -185.55355 -185.55355 5.3061984e-06 -8.2562277e-05 9.0846639e-05 7.6342336e-06 -185.55355 0 Loop time of 7.54541 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 = -185.5534492 -185.553553624 -185.553553624 Force two-norm initial, final = 0.217798 5.14592e-07 Force max component initial, final = 0.148309 3.7872e-07 Final line search alpha, max atom move = 1 3.7872e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5518 | 6.5518 | 6.5518 | 0.0 | 86.83 Neigh | 0.31079 | 0.31079 | 0.31079 | 0.0 | 4.12 Comm | 0.17143 | 0.17143 | 0.17143 | 0.0 | 2.27 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.021541 | 0.021541 | 0.021541 | 0.0 | 0.29 Other | | 0.4897 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661452 -185.5311 -185.5311 3.2267843 -54.575199 28.94377 35.311782 -185.5311 0 661500 -185.53137 -185.53137 -1.1577175 -0.17791431 -2.1161575 -1.1790807 -185.53137 0 661600 -185.53139 -185.53139 -0.068080149 0.28312618 -0.026276476 -0.46109015 -185.53139 0 661700 -185.53139 -185.53139 -0.27800861 -0.18946225 -0.22583037 -0.41873322 -185.53139 0 661800 -185.53139 -185.53139 -0.090146128 -0.10610552 -0.072975567 -0.091357293 -185.53139 0 661900 -185.53139 -185.53139 -0.021692204 -0.033467729 -0.021374935 -0.010233949 -185.53139 0 662000 -185.53139 -185.53139 -0.022458171 -0.020610313 0.00076309529 -0.047527296 -185.53139 0 662100 -185.53139 -185.53139 0.00016889626 0.036170075 -0.004725643 -0.030937743 -185.53139 0 662200 -185.53139 -185.53139 -0.0008900771 0.0066370283 -0.0067190684 -0.0025881911 -185.53139 0 662284 -185.53139 -185.53139 -2.5089197e-05 4.2911848e-05 -9.2845752e-05 -2.5333686e-05 -185.53139 0 Loop time of 10.6949 on 1 procs for 832 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 = -185.531095264 -185.531387747 -185.531387747 Force two-norm initial, final = 0.298384 1.59534e-06 Force max component initial, final = 0.227562 3.87068e-07 Final line search alpha, max atom move = 1 3.87068e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3878 | 9.3878 | 9.3878 | 0.0 | 87.78 Neigh | 0.30128 | 0.30128 | 0.30128 | 0.0 | 2.82 Comm | 0.24139 | 0.24139 | 0.24139 | 0.0 | 2.26 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0017371 | 0.0017371 | 0.0017371 | 0.0 | 0.02 Other | | 0.7624 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 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 : 662284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662284 -185.49994 -185.49994 10.331487 -53.700386 29.438866 55.255981 -185.49994 0 662300 -185.5004 -185.5004 -6.1236132 -8.1560486 -8.4496061 -1.765185 -185.5004 0 662400 -185.5005 -185.5005 -2.2207736 -2.4870593 -1.6057079 -2.5695535 -185.5005 0 662500 -185.50051 -185.50051 -0.51537297 -0.95200044 -0.49132602 -0.10279246 -185.50051 0 662600 -185.50051 -185.50051 -0.035163636 -0.044162364 -0.031045335 -0.030283208 -185.50051 0 662700 -185.50051 -185.50051 -6.4760936e-06 0.00011006036 0.00023158805 -0.00036107669 -185.50051 0 662800 -185.50051 -185.50051 5.7842395e-05 -4.7672585e-07 0.00021572644 -4.172253e-05 -185.50051 0 662900 -185.50051 -185.50051 5.9638288e-07 1.1819219e-08 4.354511e-07 1.3418783e-06 -185.50051 0 663000 -185.50051 -185.50051 -8.3643497e-08 -1.194958e-07 -4.5158774e-08 -8.627592e-08 -185.50051 0 663021 -185.50051 -185.50051 3.8354669e-09 2.9924518e-08 -3.4065727e-08 1.564761e-08 -185.50051 0 Loop time of 9.83026 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 = -185.499940781 -185.500506265 -185.500506265 Force two-norm initial, final = 0.346884 2.02401e-10 Force max component initial, final = 0.230408 1.42033e-10 Final line search alpha, max atom move = 1 1.42033e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4895 | 8.4895 | 8.4895 | 0.0 | 86.36 Neigh | 0.5489 | 0.5489 | 0.5489 | 0.0 | 5.58 Comm | 0.23298 | 0.23298 | 0.23298 | 0.0 | 2.37 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.02 Other | | 0.5571 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 663021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663021 -185.46392 -185.46392 8.08903 -64.453382 28.378012 60.342459 -185.46392 0 663100 -185.4646 -185.4646 -0.93410421 1.459384 -1.4350665 -2.8266302 -185.4646 0 663200 -185.46462 -185.46462 -0.15735918 0.10786118 -0.21605903 -0.3638797 -185.46462 0 663300 -185.46462 -185.46462 0.1470405 0.10210195 0.23452431 0.10449525 -185.46462 0 663400 -185.46462 -185.46462 0.041539818 0.068923582 0.034587184 0.021108687 -185.46462 0 663500 -185.46462 -185.46462 -0.011096095 -0.035079951 -0.0017682308 0.0035598984 -185.46462 0 663600 -185.46462 -185.46462 -3.7334356e-08 2.9520533e-06 -7.5309802e-07 -2.3109583e-06 -185.46462 0 663693 -185.46462 -185.46462 -1.1655629e-08 -1.1149377e-07 -5.9405189e-08 1.3593207e-07 -185.46462 0 Loop time of 8.99127 on 1 procs for 672 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.463921292 -185.464621055 -185.464621055 Force two-norm initial, final = 0.390142 1.06581e-09 Force max component initial, final = 0.268785 5.66773e-10 Final line search alpha, max atom move = 0.5 2.83387e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7381 | 7.7381 | 7.7381 | 0.0 | 86.06 Neigh | 0.44426 | 0.44426 | 0.44426 | 0.0 | 4.94 Comm | 0.31543 | 0.31543 | 0.31543 | 0.0 | 3.51 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.02 Other | | 0.4919 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 112 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663693 -185.42622 -185.42622 13.005686 -54.800678 26.196647 67.621088 -185.42622 0 663700 -185.42674 -185.42674 -3.3325845 3.303911 -10.455427 -2.8462377 -185.42674 0 663800 -185.42696 -185.42696 -3.1435703 -4.1647566 -4.2147247 -1.0512297 -185.42696 0 663900 -185.42698 -185.42698 -1.1161139 -2.3069553 -2.0930568 1.0516703 -185.42698 0 664000 -185.427 -185.427 -0.58292674 -1.1426619 -1.201792 0.59567376 -185.427 0 664100 -185.427 -185.427 -0.066329988 -0.10293339 -0.043550224 -0.052506347 -185.427 0 664200 -185.427 -185.427 -0.0052856078 -0.00099056698 -0.0081563564 -0.0067099 -185.427 0 664300 -185.427 -185.427 0.0047810138 0.0047281323 -0.00093778754 0.010552697 -185.427 0 664400 -185.427 -185.427 -0.00052429225 -0.0016707928 -0.00054807334 0.00064598937 -185.427 0 664406 -185.427 -185.427 1.8426586e-05 -0.0005031055 0.00082823344 -0.00026984819 -185.427 0 Loop time of 10.9391 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.42622432 -185.426998856 -185.426998856 Force two-norm initial, final = 0.382923 4.36895e-06 Force max component initial, final = 0.282017 3.45401e-06 Final line search alpha, max atom move = 1 3.45401e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0029 | 8.0029 | 8.0029 | 0.0 | 73.16 Neigh | 1.9642 | 1.9642 | 1.9642 | 0.0 | 17.96 Comm | 0.2473 | 0.2473 | 0.2473 | 0.0 | 2.26 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 0.723 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 410 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664406 -185.39024 -185.39024 16.746841 -40.625145 24.946326 65.919343 -185.39024 0 664500 -185.3909 -185.3909 -4.2579286 -4.7671764 -6.7963102 -1.2102991 -185.3909 0 664600 -185.39093 -185.39093 -1.3908805 -0.73654249 -1.1176819 -2.3184173 -185.39093 0 664700 -185.39094 -185.39094 -1.2558108 -0.98616736 -0.70617855 -2.0750866 -185.39094 0 664800 -185.39094 -185.39094 0.26699984 0.27626451 -0.017334778 0.54206978 -185.39094 0 664900 -185.39094 -185.39094 -0.042391868 -0.060153173 0.023368808 -0.090391239 -185.39094 0 665000 -185.39094 -185.39094 0.0180743 0.027543248 0.00287566 0.023803993 -185.39094 0 665100 -185.39094 -185.39094 -0.014148283 -0.028298008 -0.03399752 0.019850678 -185.39094 0 665200 -185.39094 -185.39094 -0.00023488817 0.0017377534 0.00023259311 -0.002675011 -185.39094 0 665208 -185.39094 -185.39094 0.00023804401 0.00012757338 0.0016337852 -0.0010472265 -185.39094 0 Loop time of 11.6575 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 = -185.390239324 -185.390942131 -185.390942131 Force two-norm initial, final = 0.343299 1.70519e-05 Force max component initial, final = 0.274953 6.81468e-06 Final line search alpha, max atom move = 1 6.81468e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0833 | 9.0833 | 9.0833 | 0.0 | 77.92 Neigh | 1.5817 | 1.5817 | 1.5817 | 0.0 | 13.57 Comm | 0.39332 | 0.39332 | 0.39332 | 0.0 | 3.37 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0016611 | 0.0016611 | 0.0016611 | 0.0 | 0.01 Other | | 0.5972 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 330 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665208 -185.35928 -185.35928 10.953225 -41.954099 18.228517 56.585258 -185.35928 0 665300 -185.35978 -185.35978 -0.3026859 -0.87123938 -0.58375592 0.54693762 -185.35978 0 665400 -185.3598 -185.3598 0.38740717 2.0753362 -0.26747005 -0.64564461 -185.3598 0 665500 -185.3598 -185.3598 0.037103324 0.024631268 0.039605546 0.047073157 -185.3598 0 665600 -185.3598 -185.3598 -0.0034622758 0.0025875689 0.0052843307 -0.018258727 -185.3598 0 665700 -185.3598 -185.3598 9.4206976e-05 7.8428572e-05 -0.00020555504 0.0004097474 -185.3598 0 665758 -185.3598 -185.3598 7.2455135e-06 7.7225422e-06 3.3641292e-06 1.0649869e-05 -185.3598 0 Loop time of 7.45462 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.35928452 -185.35979823 -185.35979823 Force two-norm initial, final = 0.30677 7.06194e-08 Force max component initial, final = 0.236056 4.44233e-08 Final line search alpha, max atom move = 1 4.44233e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3447 | 6.3447 | 6.3447 | 0.0 | 85.11 Neigh | 0.41969 | 0.41969 | 0.41969 | 0.0 | 5.63 Comm | 0.30888 | 0.30888 | 0.30888 | 0.0 | 4.14 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.02 Other | | 0.38 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 112 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 : 665758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665758 -185.33552 -185.33552 8.337693 -40.957918 18.465487 47.50551 -185.33552 0 665800 -185.33583 -185.33583 0.19009736 0.15052163 0.34140753 0.078362921 -185.33583 0 665900 -185.33585 -185.33585 -0.53095954 -0.57280374 -0.7759265 -0.2441484 -185.33585 0 666000 -185.33585 -185.33585 0.028337816 0.030837644 0.045090073 0.0090857313 -185.33585 0 666100 -185.33585 -185.33585 -0.11253319 -0.15245362 -0.22559428 0.040448328 -185.33585 0 666200 -185.33585 -185.33585 -0.0088067756 -0.0067843702 -0.0066683729 -0.012967584 -185.33585 0 666300 -185.33585 -185.33585 -0.00025039779 -4.2387968e-05 1.5121325e-05 -0.00072392674 -185.33585 0 666400 -185.33585 -185.33585 -1.6321774e-06 7.4386735e-06 5.0624015e-06 -1.7397607e-05 -185.33585 0 666500 -185.33585 -185.33585 -2.0387965e-07 5.6190843e-09 -4.1681356e-07 -2.0044446e-07 -185.33585 0 666587 -185.33585 -185.33585 2.5803972e-09 -1.110096e-09 6.3363397e-09 2.5149479e-09 -185.33585 0 Loop time of 10.7356 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 = -185.335515127 -185.33585227 -185.33585227 Force two-norm initial, final = 0.274982 4.17802e-11 Force max component initial, final = 0.198199 2.64351e-11 Final line search alpha, max atom move = 1 2.64351e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5153 | 9.5153 | 9.5153 | 0.0 | 88.63 Neigh | 0.29847 | 0.29847 | 0.29847 | 0.0 | 2.78 Comm | 0.16478 | 0.16478 | 0.16478 | 0.0 | 1.53 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0016787 | 0.0016787 | 0.0016787 | 0.0 | 0.02 Other | | 0.7551 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 666587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666587 -185.32033 -185.32033 13.338421 -11.751707 13.826854 37.940115 -185.32033 0 666600 -185.32047 -185.32047 3.4908135 11.697556 1.2642884 -2.4894042 -185.32047 0 666700 -185.32051 -185.32051 1.3239306 2.4207837 0.34606158 1.2049464 -185.32051 0 666800 -185.32051 -185.32051 0.089493244 0.048263181 0.13230641 0.087910146 -185.32051 0 666900 -185.32051 -185.32051 0.041618565 0.095775447 0.050827497 -0.02174725 -185.32051 0 667000 -185.32051 -185.32051 -0.0080293024 0.029376461 0.01916803 -0.072632398 -185.32051 0 667100 -185.32051 -185.32051 0.0057586442 -0.0074475388 -0.0057380756 0.030461547 -185.32051 0 667200 -185.32051 -185.32051 -0.00064191859 0.018875819 -0.013246641 -0.007554934 -185.32051 0 667231 -185.32051 -185.32051 -0.0065884486 -0.0089624239 -0.010670374 -0.000132548 -185.32051 0 Loop time of 8.40172 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.320332072 -185.320514865 -185.320514865 Force two-norm initial, final = 0.177213 6.23563e-05 Force max component initial, final = 0.158304 4.45247e-05 Final line search alpha, max atom move = 1 4.45247e-05 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5687 | 7.5687 | 7.5687 | 0.0 | 90.08 Neigh | 0.13261 | 0.13261 | 0.13261 | 0.0 | 1.58 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 1.51 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.26 Other | | 0.5515 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 72 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 : 667231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667231 -185.3144 -185.3144 16.100171 10.456823 5.5257858 32.317905 -185.3144 0 667300 -185.31447 -185.31447 2.2945354 2.7964559 3.8748466 0.21230382 -185.31447 0 667400 -185.31448 -185.31448 0.022509204 0.016383501 0.040424422 0.010719688 -185.31448 0 667500 -185.31448 -185.31448 0.0021677635 0.00050764489 0.0023278441 0.0036678015 -185.31448 0 667600 -185.31448 -185.31448 0.00050850316 0.00020714088 0.0012577169 6.0651731e-05 -185.31448 0 667700 -185.31448 -185.31448 1.1998088e-07 1.2796586e-06 -5.5960682e-07 -3.6010914e-07 -185.31448 0 667800 -185.31448 -185.31448 2.09897e-07 6.8408732e-06 -5.6458402e-06 -5.65342e-07 -185.31448 0 667859 -185.31448 -185.31448 -2.4632878e-06 7.9186821e-07 -2.3135236e-06 -5.868208e-06 -185.31448 0 Loop time of 8.16016 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.314396476 -185.314479911 -185.314479911 Force two-norm initial, final = 0.144242 2.68389e-08 Force max component initial, final = 0.134862 2.44887e-08 Final line search alpha, max atom move = 1 2.44887e-08 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0649 | 7.0649 | 7.0649 | 0.0 | 86.58 Neigh | 0.28752 | 0.28752 | 0.28752 | 0.0 | 3.52 Comm | 0.19148 | 0.19148 | 0.19148 | 0.0 | 2.35 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.02 Other | | 0.6147 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 667859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667859 -185.31737 -185.31737 2.9322142 0.1048038 -1.2507667 9.9426054 -185.31737 0 667900 -185.31739 -185.31739 0.83297828 0.67654333 0.33391125 1.4884803 -185.31739 0 668000 -185.3174 -185.3174 0.35778705 -1.0202055 0.75913702 1.3344296 -185.3174 0 668100 -185.3174 -185.3174 0.0016607902 0.19098934 -0.16061444 -0.02539253 -185.3174 0 668200 -185.3174 -185.3174 0.0054726359 -0.047353073 0.083442045 -0.019671064 -185.3174 0 668300 -185.3174 -185.3174 -0.0050441871 -0.013456005 -0.0080843666 0.0064078104 -185.3174 0 668400 -185.3174 -185.3174 -0.00042228495 -3.1761261e-05 -0.00039487155 -0.00084022203 -185.3174 0 668500 -185.3174 -185.3174 -6.4271734e-05 -8.7924435e-05 -0.00010780838 2.9176139e-06 -185.3174 0 668501 -185.3174 -185.3174 9.4529156e-05 4.3486149e-05 0.00016413065 7.5970666e-05 -185.3174 0 Loop time of 8.17685 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.31737114 -185.317400164 -185.317400164 Force two-norm initial, final = 0.0423409 9.86511e-07 Force max component initial, final = 0.0414962 6.85036e-07 Final line search alpha, max atom move = 1 6.85036e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3292 | 7.3292 | 7.3292 | 0.0 | 89.63 Neigh | 0.16626 | 0.16626 | 0.16626 | 0.0 | 2.03 Comm | 0.23068 | 0.23068 | 0.23068 | 0.0 | 2.82 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.017613 | 0.017613 | 0.017613 | 0.0 | 0.22 Other | | 0.4328 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668501 -185.32932 -185.32932 -10.331975 3.4274908 -9.464041 -24.959375 -185.32932 0 668600 -185.32941 -185.32941 0.0021857858 0.26471928 -0.84775599 0.58959407 -185.32941 0 668700 -185.32941 -185.32941 0.0067463179 0.017620758 -0.029249702 0.031867898 -185.32941 0 668800 -185.32941 -185.32941 0.014841716 0.01469409 0.0082626421 0.021568416 -185.32941 0 668900 -185.32941 -185.32941 7.017792e-05 -0.00081616739 0.0011569147 -0.00013021357 -185.32941 0 669000 -185.32941 -185.32941 -0.00014005828 -0.00016899487 -7.869436e-05 -0.0001724856 -185.32941 0 669060 -185.32941 -185.32941 1.095257e-06 1.0763777e-06 1.0208847e-06 1.1885086e-06 -185.32941 0 Loop time of 7.20675 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 = -185.329317261 -185.329411789 -185.329411789 Force two-norm initial, final = 0.113773 9.13249e-09 Force max component initial, final = 0.104172 4.96039e-09 Final line search alpha, max atom move = 1 4.96039e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3377 | 6.3377 | 6.3377 | 0.0 | 87.94 Neigh | 0.24848 | 0.24848 | 0.24848 | 0.0 | 3.45 Comm | 0.12901 | 0.12901 | 0.12901 | 0.0 | 1.79 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.02 Other | | 0.4902 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 669060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669060 -185.34945 -185.34945 -15.080264 21.526218 -13.884298 -52.882713 -185.34945 0 669100 -185.34972 -185.34972 5.3963408 0.1337481 2.4467735 13.608501 -185.34972 0 669200 -185.34976 -185.34976 -0.0091255566 0.11712026 -0.30554769 0.16105076 -185.34976 0 669300 -185.34977 -185.34977 -0.029042999 -0.039348709 -0.13579979 0.088019497 -185.34977 0 669400 -185.34977 -185.34977 0.062891137 0.13276063 0.039471324 0.016441459 -185.34977 0 669500 -185.34977 -185.34977 -0.015937856 0.027704791 -0.06635279 -0.009165569 -185.34977 0 669600 -185.34977 -185.34977 -0.0098024583 -0.0068621745 -0.015221518 -0.0073236828 -185.34977 0 669700 -185.34977 -185.34977 -0.0018925218 0.0016992216 -0.0068084904 -0.00056829656 -185.34977 0 669800 -185.34977 -185.34977 -4.9891824e-05 -8.2065858e-05 8.915777e-05 -0.00015676739 -185.34977 0 669843 -185.34977 -185.34977 0.00053793966 0.00057049624 0.00065345898 0.00038986375 -185.34977 0 Loop time of 10.2489 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.349450632 -185.349767213 -185.349767213 Force two-norm initial, final = 0.247073 3.9764e-06 Force max component initial, final = 0.220694 2.72686e-06 Final line search alpha, max atom move = 1 2.72686e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7757 | 8.7757 | 8.7757 | 0.0 | 85.63 Neigh | 0.41236 | 0.41236 | 0.41236 | 0.0 | 4.02 Comm | 0.22153 | 0.22153 | 0.22153 | 0.0 | 2.16 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0016046 | 0.0016046 | 0.0016046 | 0.0 | 0.02 Other | | 0.8373 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669843 -185.37751 -185.37751 -1.5915486 45.117003 -16.088069 -33.80358 -185.37751 0 669900 -185.37782 -185.37782 -0.67729117 -0.16353813 -1.6627171 -0.20561827 -185.37782 0 670000 -185.37784 -185.37784 0.007045123 0.025362762 -0.010940168 0.0067127756 -185.37784 0 670100 -185.37784 -185.37784 0.034562365 0.23147593 -0.18683218 0.059043344 -185.37784 0 670200 -185.37784 -185.37784 -0.003792492 0.0040423878 0.020970327 -0.036390191 -185.37784 0 670300 -185.37784 -185.37784 -0.005191349 -0.0049291276 -0.0037562553 -0.0068886641 -185.37784 0 670370 -185.37784 -185.37784 -0.0012019861 0.0009845109 -0.0065530429 0.0019625736 -185.37784 0 Loop time of 7.01521 on 1 procs for 527 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 = -185.377511759 -185.377836721 -185.377836721 Force two-norm initial, final = 0.247407 2.92848e-05 Force max component initial, final = 0.18826 2.73466e-05 Final line search alpha, max atom move = 1 2.73466e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1749 | 6.1749 | 6.1749 | 0.0 | 88.02 Neigh | 0.22297 | 0.22297 | 0.22297 | 0.0 | 3.18 Comm | 0.19142 | 0.19142 | 0.19142 | 0.0 | 2.73 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.02 Other | | 0.4246 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 670370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670370 -185.41093 -185.41093 -19.619488 35.734866 -21.468227 -73.125105 -185.41093 0 670400 -185.41154 -185.41154 0.95234564 0.72039246 -0.13486303 2.2715075 -185.41154 0 670500 -185.41163 -185.41163 -0.65361971 -1.0513926 0.57761154 -1.4870781 -185.41163 0 670600 -185.41164 -185.41164 -0.025535261 0.004140468 -0.047563962 -0.03318229 -185.41164 0 670700 -185.41164 -185.41164 -0.047950839 -0.019554524 -0.074320739 -0.049977254 -185.41164 0 670800 -185.41164 -185.41164 -0.023962861 -0.16172279 0.039271991 0.050562211 -185.41164 0 670900 -185.41164 -185.41164 5.8597218e-05 0.00028309616 -0.0013260065 0.001218702 -185.41164 0 671000 -185.41164 -185.41164 4.7553579e-06 1.816962e-05 1.8935444e-05 -2.2838991e-05 -185.41164 0 671082 -185.41164 -185.41164 8.4604388e-06 1.2498893e-05 3.3019118e-06 9.5805116e-06 -185.41164 0 Loop time of 9.49826 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.410932912 -185.411640926 -185.411640926 Force two-norm initial, final = 0.354484 7.08821e-08 Force max component initial, final = 0.305121 5.21323e-08 Final line search alpha, max atom move = 1 5.21323e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1109 | 8.1109 | 8.1109 | 0.0 | 85.39 Neigh | 0.65259 | 0.65259 | 0.65259 | 0.0 | 6.87 Comm | 0.31394 | 0.31394 | 0.31394 | 0.0 | 3.31 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.021887 | 0.021887 | 0.021887 | 0.0 | 0.23 Other | | 0.3987 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 129 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 : 671082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671082 -185.44806 -185.44806 -8.5009178 49.819276 -24.811253 -50.510777 -185.44806 0 671100 -185.44857 -185.44857 -6.7274167 -2.4249406 -12.790477 -4.9668327 -185.44857 0 671200 -185.44866 -185.44866 1.4250519 0.47178208 0.34679797 3.4565757 -185.44866 0 671300 -185.44867 -185.44867 1.432885 0.92298874 0.81372528 2.561941 -185.44867 0 671400 -185.44868 -185.44868 0.89208942 -0.0078737669 0.38553989 2.2986021 -185.44868 0 671500 -185.44868 -185.44868 -0.027329412 -0.0050094886 -0.0085447052 -0.068434043 -185.44868 0 671600 -185.44868 -185.44868 -0.0038366762 -0.023250175 0.016646618 -0.0049064715 -185.44868 0 671700 -185.44868 -185.44868 -6.3423135e-05 -0.0026351048 -0.0032821412 0.0057269766 -185.44868 0 671800 -185.44868 -185.44868 -1.1339194e-05 3.6160469e-05 -1.0488078e-07 -7.007317e-05 -185.44868 0 671895 -185.44868 -185.44868 -5.629924e-06 -6.6064914e-06 -5.0461996e-06 -5.2370811e-06 -185.44868 0 Loop time of 11.8132 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.448055237 -185.448683284 -185.448683284 Force two-norm initial, final = 0.317528 4.49061e-08 Force max component initial, final = 0.210722 2.7551e-08 Final line search alpha, max atom move = 1 2.7551e-08 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2122 | 9.2122 | 9.2122 | 0.0 | 77.98 Neigh | 1.5618 | 1.5618 | 1.5618 | 0.0 | 13.22 Comm | 0.38224 | 0.38224 | 0.38224 | 0.0 | 3.24 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.017962 | 0.017962 | 0.017962 | 0.0 | 0.15 Other | | 0.6387 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 343 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671895 -185.48503 -185.48503 -16.42588 53.516609 -29.284364 -73.509886 -185.48503 0 671900 -185.48535 -185.48535 -8.109188 27.242489 -80.605375 29.035322 -185.48535 0 672000 -185.48589 -185.48589 0.69804322 0.77876856 0.45879532 0.85656579 -185.48589 0 672100 -185.4859 -185.4859 0.058693271 0.059416593 -0.010117653 0.12678087 -185.4859 0 672200 -185.4859 -185.4859 -0.038073901 -0.03912232 -0.12837491 0.053275523 -185.4859 0 672300 -185.4859 -185.4859 0.012684741 0.044420065 -0.099751561 0.093385719 -185.4859 0 672400 -185.4859 -185.4859 -0.011105538 -0.0053223444 -0.014729831 -0.013264438 -185.4859 0 672500 -185.4859 -185.4859 -4.7699147e-05 -8.0809943e-05 -1.8795897e-05 -4.3491602e-05 -185.4859 0 672538 -185.4859 -185.4859 -0.0001290217 5.3884497e-05 -0.00051186592 7.0916316e-05 -185.4859 0 Loop time of 8.64635 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.48503305 -185.485902105 -185.485902105 Force two-norm initial, final = 0.401929 2.17232e-06 Force max component initial, final = 0.306644 2.13528e-06 Final line search alpha, max atom move = 1 2.13528e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1635 | 7.1635 | 7.1635 | 0.0 | 82.85 Neigh | 0.70531 | 0.70531 | 0.70531 | 0.0 | 8.16 Comm | 0.20427 | 0.20427 | 0.20427 | 0.0 | 2.36 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.058371 | 0.058371 | 0.058371 | 0.0 | 0.68 Other | | 0.5147 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 131 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 : 672538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672538 -185.51895 -185.51895 -15.094377 53.608006 -31.078128 -67.813009 -185.51895 0 672600 -185.51964 -185.51964 -3.6177434 -5.6345524 -2.9254245 -2.2932534 -185.51964 0 672700 -185.5197 -185.5197 0.29128375 2.8326786 -2.1339533 0.17512594 -185.5197 0 672800 -185.51971 -185.51971 -0.46132857 0.22949891 -0.11732136 -1.4961633 -185.51971 0 672900 -185.51971 -185.51971 -0.0041470279 -0.0053909909 -0.0086347388 0.0015846461 -185.51971 0 673000 -185.51971 -185.51971 0.005309562 -0.011965305 0.010078728 0.017815263 -185.51971 0 673100 -185.51971 -185.51971 0.031159297 0.030751574 0.04428086 0.018445458 -185.51971 0 673200 -185.51971 -185.51971 0.0047117291 -0.0064247736 -0.0073200194 0.02787998 -185.51971 0 673300 -185.51971 -185.51971 0.00022637511 0.00074097329 0.00051147044 -0.0005733184 -185.51971 0 673336 -185.51971 -185.51971 0.00015964843 0.00072176904 -0.00014818997 -9.4633785e-05 -185.51971 0 Loop time of 11.1738 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.518949516 -185.519713004 -185.519713004 Force two-norm initial, final = 0.386181 6.68757e-06 Force max component initial, final = 0.282831 3.0088e-06 Final line search alpha, max atom move = 1 3.0088e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2441 | 9.2441 | 9.2441 | 0.0 | 82.73 Neigh | 1.0755 | 1.0755 | 1.0755 | 0.0 | 9.63 Comm | 0.29362 | 0.29362 | 0.29362 | 0.0 | 2.63 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.01 Other | | 0.5586 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 247 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673336 -185.54591 -185.54591 -14.663336 47.161694 -30.587589 -60.564113 -185.54591 0 673400 -185.54641 -185.54641 -1.2825875 -1.577072 -1.2245964 -1.0460941 -185.54641 0 673500 -185.54643 -185.54643 0.048573305 -0.99104765 -0.35585925 1.4926268 -185.54643 0 673600 -185.54644 -185.54644 0.020292405 0.12909929 0.033274776 -0.10149685 -185.54644 0 673700 -185.54644 -185.54644 0.0034241121 0.024856767 0.076635762 -0.091220193 -185.54644 0 673800 -185.54644 -185.54644 0.015066034 0.0087059958 0.016389959 0.020102148 -185.54644 0 673900 -185.54644 -185.54644 -8.5595873e-05 -0.0005603375 0.00016845733 0.00013509254 -185.54644 0 673917 -185.54644 -185.54644 9.2948012e-06 -2.3763132e-05 -3.8536264e-05 9.0183799e-05 -185.54644 0 Loop time of 7.94669 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 = -185.545907066 -185.546435621 -185.546435621 Force two-norm initial, final = 0.346801 8.61622e-07 Force max component initial, final = 0.252559 3.7612e-07 Final line search alpha, max atom move = 1 3.7612e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6523 | 6.6523 | 6.6523 | 0.0 | 83.71 Neigh | 0.60903 | 0.60903 | 0.60903 | 0.0 | 7.66 Comm | 0.27934 | 0.27934 | 0.27934 | 0.0 | 3.52 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.02 Other | | 0.4046 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 Neighbor list builds = 136 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 : 673917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673917 -185.56228 -185.56228 -7.0798225 40.613638 -32.491136 -29.361969 -185.56228 0 674000 -185.56247 -185.56247 -0.065327449 0.40074503 -1.0357379 0.43901055 -185.56247 0 674100 -185.56247 -185.56247 -0.043539038 0.054283154 -0.031056645 -0.15384362 -185.56247 0 674200 -185.56247 -185.56247 -0.091503863 -0.067635638 -0.097101773 -0.10977418 -185.56247 0 674300 -185.56247 -185.56247 -0.022969797 -0.022496106 0.0089689222 -0.055382207 -185.56247 0 674395 -185.56247 -185.56247 0.00023382265 -0.00024640638 0.0007214404 0.00022643394 -185.56247 0 Loop time of 6.34924 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 = -185.562278079 -185.56247183 -185.56247183 Force two-norm initial, final = 0.250198 3.77635e-06 Force max component initial, final = 0.169341 3.00855e-06 Final line search alpha, max atom move = 1 3.00855e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4071 | 5.4071 | 5.4071 | 0.0 | 85.16 Neigh | 0.41371 | 0.41371 | 0.41371 | 0.0 | 6.52 Comm | 0.17949 | 0.17949 | 0.17949 | 0.0 | 2.83 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.02 Other | | 0.3478 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 674395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674395 -185.56503 -185.56503 -8.7954148 26.068795 -32.300575 -20.154465 -185.56503 0 674400 -185.56506 -185.56506 -1.2119388 2.8164087 -12.880853 6.4286273 -185.56506 0 674500 -185.56511 -185.56511 0.026704354 0.27914549 -0.13173808 -0.067294354 -185.56511 0 674600 -185.56511 -185.56511 0.4018783 -0.15614426 0.763733 0.59804615 -185.56511 0 674700 -185.56511 -185.56511 -0.072308172 -0.026303145 0.0097906032 -0.20041197 -185.56511 0 674800 -185.56511 -185.56511 0.012442483 0.070476186 -0.11487712 0.081728381 -185.56511 0 674900 -185.56511 -185.56511 -0.0020146671 -0.015868842 0.014223069 -0.0043982288 -185.56511 0 675000 -185.56511 -185.56511 -0.00012953011 -3.1972726e-05 -0.00030137419 -5.5243424e-05 -185.56511 0 675063 -185.56511 -185.56511 9.9808721e-07 6.7382561e-07 5.8898528e-07 1.7314507e-06 -185.56511 0 Loop time of 8.65112 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.565025961 -185.565113263 -185.565113263 Force two-norm initial, final = 0.192645 3.4123e-08 Force max component initial, final = 0.134671 7.21895e-09 Final line search alpha, max atom move = 1 7.21895e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6486 | 7.6486 | 7.6486 | 0.0 | 88.41 Neigh | 0.26862 | 0.26862 | 0.26862 | 0.0 | 3.11 Comm | 0.1975 | 0.1975 | 0.1975 | 0.0 | 2.28 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.02 Other | | 0.5348 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 675063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675063 -185.55231 -185.55231 8.4489078 22.69309 -19.45309 22.106723 -185.55231 0 675100 -185.5524 -185.5524 -0.96895656 -2.0775481 -2.2115618 1.3822402 -185.5524 0 675200 -185.55241 -185.55241 1.0133788 0.7821376 1.6782291 0.57976958 -185.55241 0 675300 -185.55241 -185.55241 -0.12766505 -0.20003367 -0.12035216 -0.062609315 -185.55241 0 675400 -185.55242 -185.55242 -0.080675303 -0.038550917 -0.047775229 -0.15569976 -185.55242 0 675500 -185.55242 -185.55242 -0.018746811 -0.020455677 -0.029441094 -0.0063436615 -185.55242 0 675600 -185.55242 -185.55242 0.022003049 0.015365442 0.047158059 0.0034856475 -185.55242 0 675671 -185.55242 -185.55242 0.0012820973 0.00033891429 0.0010746984 0.0024326791 -185.55242 0 Loop time of 8.2367 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.552308148 -185.552415121 -185.552415121 Force two-norm initial, final = 0.156198 1.37219e-05 Force max component initial, final = 0.0946072 1.01417e-05 Final line search alpha, max atom move = 1 1.01417e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8051 | 6.8051 | 6.8051 | 0.0 | 82.62 Neigh | 0.62279 | 0.62279 | 0.62279 | 0.0 | 7.56 Comm | 0.19504 | 0.19504 | 0.19504 | 0.0 | 2.37 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.02 Other | | 0.6123 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4697 ave 4697 max 4697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 128 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 : 675671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675671 -185.52389 -185.52389 19.717523 1.5150968 -5.8343369 63.471808 -185.52389 0 675700 -185.52437 -185.52437 -1.4334982 1.6914664 -4.5606767 -1.4312842 -185.52437 0 675800 -185.52443 -185.52443 -0.061172585 2.0881 1.0687678 -3.3403855 -185.52443 0 675900 -185.52445 -185.52445 0.09187751 0.41692638 -0.19744271 0.056148862 -185.52445 0 676000 -185.52445 -185.52445 -0.032826966 -0.011841013 -0.085575249 -0.0010646364 -185.52445 0 676100 -185.52445 -185.52445 -0.00086298352 -0.0039732025 -0.0018667989 0.0032510508 -185.52445 0 676200 -185.52445 -185.52445 -0.0010138357 0.00052278972 -0.0031901801 -0.00037411672 -185.52445 0 676300 -185.52445 -185.52445 -0.00026131157 -8.8864237e-05 -0.00030420661 -0.00039086387 -185.52445 0 676319 -185.52445 -185.52445 0.00023703114 2.9525682e-05 0.00023360783 0.00044795989 -185.52445 0 Loop time of 8.94785 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.523892777 -185.52444945 -185.52444945 Force two-norm initial, final = 0.269233 2.11946e-06 Force max component initial, final = 0.264632 1.86753e-06 Final line search alpha, max atom move = 1 1.86753e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1414 | 7.1414 | 7.1414 | 0.0 | 79.81 Neigh | 0.9993 | 0.9993 | 0.9993 | 0.0 | 11.17 Comm | 0.25292 | 0.25292 | 0.25292 | 0.0 | 2.83 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.01 Other | | 0.5527 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 182 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 : 676319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676319 -185.48149 -185.48149 20.54386 -14.050325 -12.163253 87.845158 -185.48149 0 676400 -185.48254 -185.48254 -0.12647903 0.36988032 -0.90816529 0.15884787 -185.48254 0 676500 -185.48255 -185.48255 0.25765179 -0.38160707 0.26084889 0.89371356 -185.48255 0 676600 -185.48256 -185.48256 -0.0054988288 -0.003158251 -0.043028284 0.029690049 -185.48256 0 676641 -185.48256 -185.48256 0.0045722294 0.0034458863 0.0058696728 0.004401129 -185.48256 0 Loop time of 4.48383 on 1 procs for 322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.481487349 -185.482555538 -185.482555538 Force two-norm initial, final = 0.379462 3.80409e-05 Force max component initial, final = 0.366314 2.44818e-05 Final line search alpha, max atom move = 1 2.44818e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6748 | 3.6748 | 3.6748 | 0.0 | 81.96 Neigh | 0.35677 | 0.35677 | 0.35677 | 0.0 | 7.96 Comm | 0.10438 | 0.10438 | 0.10438 | 0.0 | 2.33 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.01 Other | | 0.3471 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 676641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676641 -185.42835 -185.42835 22.332901 -22.80024 -8.8220909 98.621034 -185.42835 0 676700 -185.42982 -185.42982 0.71198389 -0.12674319 1.6805914 0.5821035 -185.42982 0 676800 -185.42989 -185.42989 -0.27368701 -0.49548944 -0.17853935 -0.14703225 -185.42989 0 676900 -185.42989 -185.42989 -0.076507159 -0.080705653 -0.076624117 -0.072191708 -185.42989 0 677000 -185.42989 -185.42989 -0.032380746 -0.032649164 -0.02874173 -0.035751344 -185.42989 0 677011 -185.42989 -185.42989 0.0039439575 0.0055585511 0.0071553995 -0.00088207815 -185.42989 0 Loop time of 5.2347 on 1 procs for 370 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 = -185.428349658 -185.429891045 -185.429891045 Force two-norm initial, final = 0.430797 5.84225e-05 Force max component initial, final = 0.411324 2.98493e-05 Final line search alpha, max atom move = 1 2.98493e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0677 | 4.0677 | 4.0677 | 0.0 | 77.71 Neigh | 0.62291 | 0.62291 | 0.62291 | 0.0 | 11.90 Comm | 0.17836 | 0.17836 | 0.17836 | 0.0 | 3.41 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.02 Other | | 0.3648 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677011 -185.36811 -185.36811 25.014668 -33.292176 -4.899911 113.23609 -185.36811 0 677100 -185.36998 -185.36998 2.2767056 -0.17704416 -0.74508544 7.7522464 -185.36998 0 677200 -185.37004 -185.37004 -1.4689952 -2.3085188 -2.5294787 0.43101195 -185.37004 0 677300 -185.37007 -185.37007 -1.1315688 -2.2434263 -2.0078377 0.85655778 -185.37007 0 677400 -185.37008 -185.37008 -0.0075810884 0.018242891 -0.094508659 0.053522502 -185.37008 0 677500 -185.37008 -185.37008 -0.043775676 -0.052803115 -0.021384726 -0.057139188 -185.37008 0 677600 -185.37008 -185.37008 0.00014042617 0.019352803 -0.011499912 -0.0074316129 -185.37008 0 677700 -185.37008 -185.37008 0.00079272655 -0.0049318921 0.0050937912 0.0022162805 -185.37008 0 677800 -185.37008 -185.37008 0.00098144505 0.00097328839 0.00081689865 0.0011541481 -185.37008 0 677900 -185.37008 -185.37008 -8.1914288e-05 -0.00010434561 -0.00022672669 8.5329439e-05 -185.37008 0 677930 -185.37008 -185.37008 2.6996625e-05 -1.1442001e-05 -6.6903385e-05 0.00015933526 -185.37008 0 Loop time of 13.8379 on 1 procs for 919 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.368107949 -185.370080147 -185.370080147 Force two-norm initial, final = 0.500648 1.15989e-06 Force max component initial, final = 0.472375 6.64558e-07 Final line search alpha, max atom move = 1 6.64558e-07 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 76.31 Neigh | 1.933 | 1.933 | 1.933 | 0.0 | 13.97 Comm | 0.63859 | 0.63859 | 0.63859 | 0.0 | 4.61 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0019155 | 0.0019155 | 0.0019155 | 0.0 | 0.01 Other | | 0.705 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 488 Dangerous builds = 377 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677930 -185.30459 -185.30459 22.453447 -45.82202 -3.6790367 116.8614 -185.30459 0 678000 -185.30668 -185.30668 -3.3741964 -4.9611538 2.7668209 -7.9282565 -185.30668 0 678100 -185.30677 -185.30677 -0.90909252 0.71573655 -1.456909 -1.9861051 -185.30677 0 678200 -185.30677 -185.30677 -0.023017579 -0.13639692 0.061414508 0.0059296715 -185.30677 0 678300 -185.30677 -185.30677 -0.0025009821 -0.0055823796 0.017059611 -0.018980177 -185.30677 0 678400 -185.30677 -185.30677 -0.00037882617 0.007955596 0.0025353533 -0.011627428 -185.30677 0 678500 -185.30677 -185.30677 1.279655e-05 -0.00019889678 -0.00027089288 0.00050817931 -185.30677 0 678590 -185.30677 -185.30677 1.4032939e-05 3.3623076e-06 4.5579028e-06 3.4178607e-05 -185.30677 0 Loop time of 8.80886 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.304586583 -185.306770422 -185.306770422 Force two-norm initial, final = 0.532127 1.45055e-07 Force max component initial, final = 0.487611 1.42583e-07 Final line search alpha, max atom move = 1 1.42583e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3164 | 7.3164 | 7.3164 | 0.0 | 83.06 Neigh | 0.58107 | 0.58107 | 0.58107 | 0.0 | 6.60 Comm | 0.36795 | 0.36795 | 0.36795 | 0.0 | 4.18 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.02 Other | | 0.5419 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 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 : 678590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678590 -185.28458 -185.28458 13.596564 -0.8758808 -13.711681 55.377253 -185.28458 0 678600 -185.28481 -185.28481 8.1517088 -10.474514 15.942433 18.987208 -185.28481 0 678700 -185.28493 -185.28493 0.15191098 0.44849627 -0.31389913 0.32113579 -185.28493 0 678800 -185.28493 -185.28493 0.021630074 0.027615702 0.04076389 -0.003489371 -185.28493 0 678900 -185.28493 -185.28493 0.0090530944 0.033577584 0.0022894717 -0.0087077723 -185.28493 0 679000 -185.28493 -185.28493 0.0027055808 0.0016889922 0.0014855446 0.0049422057 -185.28493 0 679100 -185.28493 -185.28493 -0.00013373771 -8.1924636e-06 0.00031123887 -0.00070425953 -185.28493 0 679150 -185.28493 -185.28493 -0.00024226622 -0.00026094783 -0.00029271613 -0.0001731347 -185.28493 0 Loop time of 7.42774 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.284583997 -185.284930973 -185.284930973 Force two-norm initial, final = 0.240509 1.80035e-06 Force max component initial, final = 0.231128 1.22194e-06 Final line search alpha, max atom move = 1 1.22194e-06 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4059 | 6.4059 | 6.4059 | 0.0 | 86.24 Neigh | 0.34439 | 0.34439 | 0.34439 | 0.0 | 4.64 Comm | 0.15675 | 0.15675 | 0.15675 | 0.0 | 2.11 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.02 Other | | 0.5192 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 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 : 679150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679150 -185.21746 -185.21746 21.364142 -50.525085 -4.4134222 119.03093 -185.21746 0 679200 -185.21951 -185.21951 -7.4690439 -11.467199 -4.1591682 -6.7807639 -185.21951 0 679300 -185.21958 -185.21958 3.2129633 4.6822798 3.6257077 1.3309024 -185.21958 0 679400 -185.21962 -185.21962 2.2819492 2.7246461 3.416482 0.70471944 -185.21962 0 679500 -185.21963 -185.21963 1.1530229 1.6994681 1.3631763 0.39642418 -185.21963 0 679600 -185.21963 -185.21963 0.10545565 -0.098909424 0.047699715 0.36757667 -185.21963 0 679700 -185.21963 -185.21963 -0.16085978 0.10685943 -0.062402066 -0.5270367 -185.21963 0 679800 -185.21963 -185.21963 0.11393938 0.11718408 0.085856054 0.13877802 -185.21963 0 679900 -185.21964 -185.21964 -0.05720651 -0.041807104 -0.0013748396 -0.12843759 -185.21964 0 680000 -185.21964 -185.21964 -0.00039710325 -0.000211085 -0.00072132956 -0.00025889518 -185.21964 0 680100 -185.21964 -185.21964 -0.00044175894 -0.00024675537 -0.00087974515 -0.00019877631 -185.21964 0 680106 -185.21964 -185.21964 -0.00014796515 -0.00048000135 -1.2086027e-05 4.8191925e-05 -185.21964 0 Loop time of 14.5451 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 = -185.217461881 -185.219635119 -185.219635119 Force two-norm initial, final = 0.548491 3.71249e-06 Force max component initial, final = 0.496862 2.00462e-06 Final line search alpha, max atom move = 1 2.00462e-06 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 75.27 Neigh | 2.296 | 2.296 | 2.296 | 0.0 | 15.79 Comm | 0.50162 | 0.50162 | 0.50162 | 0.0 | 3.45 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 0.01 Other | | 0.7973 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 535 Dangerous builds = 456 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680106 -185.15697 -185.15697 21.762892 -51.460367 -3.6735856 120.42263 -185.15697 0 680200 -185.15898 -185.15898 -5.9241831 -6.2199434 -9.4223386 -2.1302672 -185.15898 0 680300 -185.15908 -185.15908 -1.9631819 -4.4352253 -3.7966049 2.3422845 -185.15908 0 680400 -185.15913 -185.15913 -1.331352 -2.2445661 -2.6871935 0.93770368 -185.15913 0 680500 -185.15914 -185.15914 0.093051537 0.18420026 0.018400069 0.076554278 -185.15914 0 680600 -185.15914 -185.15914 0.049841559 0.098162939 -0.011863897 0.063225635 -185.15914 0 680700 -185.15914 -185.15914 0.005046658 0.025024915 0.024351766 -0.034236707 -185.15914 0 680800 -185.15914 -185.15914 -0.0052469994 -0.0019565673 0.027413945 -0.041198376 -185.15914 0 680900 -185.15915 -185.15915 0.00030100266 0.0010033946 7.1488677e-05 -0.00017187525 -185.15915 0 681000 -185.15915 -185.15915 0.00020321556 5.4022787e-06 0.00024624869 0.00035799571 -185.15915 0 681100 -185.15915 -185.15915 1.028459e-07 1.9394196e-07 -9.5786373e-09 1.2417436e-07 -185.15915 0 681200 -185.15915 -185.15915 -1.0092602e-08 8.0222405e-09 -7.9092174e-09 -3.0390829e-08 -185.15915 0 681221 -185.15915 -185.15915 5.7736647e-08 -1.4008523e-08 2.5110635e-07 -6.3887881e-08 -185.15915 0 Loop time of 16.335 on 1 procs for 1115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.15697239 -185.159145018 -185.159145018 Force two-norm initial, final = 0.554289 1.08597e-09 Force max component initial, final = 0.502781 1.04865e-09 Final line search alpha, max atom move = 1 1.04865e-09 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.735 | 12.735 | 12.735 | 0.0 | 77.96 Neigh | 2.2303 | 2.2303 | 2.2303 | 0.0 | 13.65 Comm | 0.42043 | 0.42043 | 0.42043 | 0.0 | 2.57 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.018619 | 0.018619 | 0.018619 | 0.0 | 0.11 Other | | 0.9299 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 500 Dangerous builds = 394 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681221 -185.10408 -185.10408 15.089553 -48.43054 -5.3872431 99.086442 -185.10408 0 681300 -185.10559 -185.10559 0.10626851 0.57532014 -0.065880038 -0.19063458 -185.10559 0 681400 -185.10563 -185.10563 1.1248565 1.2652804 1.2735413 0.83574782 -185.10563 0 681500 -185.10563 -185.10563 -0.03296051 -0.053688643 -0.03439922 -0.010793666 -185.10563 0 681600 -185.10563 -185.10563 -0.0088446889 0.014395934 -0.0048624162 -0.036067585 -185.10563 0 681700 -185.10563 -185.10563 0.00023366536 7.50111e-06 0.00032994007 0.0003635549 -185.10563 0 681800 -185.10563 -185.10563 5.1312926e-05 0.00013270153 0.00022670965 -0.0002054724 -185.10563 0 681900 -185.10563 -185.10563 2.2220229e-07 3.4911593e-06 -3.0318119e-06 2.0725953e-07 -185.10563 0 681925 -185.10563 -185.10563 -1.6452785e-08 2.1612523e-07 2.6584795e-07 -5.3133153e-07 -185.10563 0 Loop time of 9.46731 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.104079753 -185.105631335 -185.105631335 Force two-norm initial, final = 0.467922 2.67778e-09 Force max component initial, final = 0.413822 2.21872e-09 Final line search alpha, max atom move = 1 2.21872e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8421 | 7.8421 | 7.8421 | 0.0 | 82.83 Neigh | 0.73169 | 0.73169 | 0.73169 | 0.0 | 7.73 Comm | 0.33521 | 0.33521 | 0.33521 | 0.0 | 3.54 Output | 0.016602 | 0.016602 | 0.016602 | 0.0 | 0.18 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.02 Other | | 0.5403 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 155 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 : 681925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681925 -185.05965 -185.05965 11.94491 -47.198648 -5.0402846 88.073663 -185.05965 0 682000 -185.06071 -185.06071 -2.9179793 -2.6297272 -5.6116925 -0.51251808 -185.06071 0 682100 -185.06073 -185.06073 -0.099139381 -0.10734143 -0.29769756 0.10762085 -185.06073 0 682200 -185.06074 -185.06074 0.13479292 0.73744692 -0.31634641 -0.016721752 -185.06074 0 682300 -185.06074 -185.06074 0.29563447 0.44458153 0.64375225 -0.20143036 -185.06074 0 682400 -185.06074 -185.06074 -0.0098590739 -0.13312009 -0.02718644 0.13072931 -185.06074 0 682500 -185.06074 -185.06074 -0.00071592969 -0.013980935 -0.075824844 0.08765799 -185.06074 0 682600 -185.06074 -185.06074 -0.023162297 -0.039931025 -0.065710555 0.036154689 -185.06074 0 682700 -185.06074 -185.06074 7.3051155e-05 0.010992374 -0.0036374016 -0.0071358193 -185.06074 0 682800 -185.06074 -185.06074 -9.4062748e-05 -0.00013673712 -5.5225341e-05 -9.0225785e-05 -185.06074 0 682900 -185.06074 -185.06074 -2.856576e-07 -1.5812418e-07 -3.3776307e-07 -3.6108554e-07 -185.06074 0 682982 -185.06074 -185.06074 3.8531964e-10 5.5149597e-10 1.7946729e-09 -1.19021e-09 -185.06074 0 Loop time of 13.7811 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.059646288 -185.060740573 -185.060740573 Force two-norm initial, final = 0.423349 1.41816e-10 Force max component initial, final = 0.36791 2.95933e-11 Final line search alpha, max atom move = 0.5 1.47967e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.778 | 11.778 | 11.778 | 0.0 | 85.46 Neigh | 0.50417 | 0.50417 | 0.50417 | 0.0 | 3.66 Comm | 0.50619 | 0.50619 | 0.50619 | 0.0 | 3.67 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0021837 | 0.0021837 | 0.0021837 | 0.0 | 0.02 Other | | 0.9905 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 136 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 : 682982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682982 -185.02478 -185.02478 8.4977104 -36.829922 1.063872 61.259181 -185.02478 0 683000 -185.0253 -185.0253 -3.2212773 -2.266194 -1.7734947 -5.6241432 -185.0253 0 683100 -185.02537 -185.02537 1.2627673 1.9933577 1.7825753 0.012368997 -185.02537 0 683200 -185.02538 -185.02538 1.4572663 1.970525 2.1376272 0.26364679 -185.02538 0 683300 -185.02538 -185.02538 -0.41509497 -0.44618935 -0.59226438 -0.20683118 -185.02538 0 683400 -185.02538 -185.02538 0.0041156036 0.019354689 -0.0045830799 -0.0024247982 -185.02538 0 683500 -185.02538 -185.02538 -0.0037136972 0.0047706045 -0.004886543 -0.011025153 -185.02538 0 683600 -185.02538 -185.02538 -0.00079655479 0.00054624074 0.0031526171 -0.0060885222 -185.02538 0 683700 -185.02538 -185.02538 0.00028417381 0.024751717 0.014310992 -0.038210188 -185.02538 0 683800 -185.02538 -185.02538 0.0071416233 0.006419225 0.001198739 0.013806906 -185.02538 0 683900 -185.02538 -185.02538 -0.00019638645 -0.0002321464 -0.00027631794 -8.069501e-05 -185.02538 0 684000 -185.02538 -185.02538 -0.00031403009 0.00025739621 7.7200554e-06 -0.0012072065 -185.02538 0 684053 -185.02538 -185.02538 -8.6517966e-07 -0.00014341082 -5.3614089e-05 0.00019442937 -185.02538 0 Loop time of 14.836 on 1 procs for 1071 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.024776235 -185.025382052 -185.025382052 Force two-norm initial, final = 0.303207 1.03726e-06 Force max component initial, final = 0.255934 8.12225e-07 Final line search alpha, max atom move = 1 8.12225e-07 Iterations, force evaluations = 1071 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.997 | 11.997 | 11.997 | 0.0 | 80.86 Neigh | 1.3643 | 1.3643 | 1.3643 | 0.0 | 9.20 Comm | 0.46569 | 0.46569 | 0.46569 | 0.0 | 3.14 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.02265 | 0.02265 | 0.02265 | 0.0 | 0.15 Other | | 0.9863 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 304 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684053 -185.00022 -185.00022 10.809276 -20.154263 0.0079333516 52.574159 -185.00022 0 684100 -185.00056 -185.00056 -1.205943 -0.82638251 -1.2666442 -1.5248023 -185.00056 0 684200 -185.00058 -185.00058 -1.5040129 -1.6490467 -0.6346884 -2.2283037 -185.00058 0 684300 -185.00058 -185.00058 -0.0060333251 -0.040065286 0.026574777 -0.004609466 -185.00058 0 684400 -185.00059 -185.00059 -0.12843861 -0.090325307 -0.14269061 -0.15229992 -185.00059 0 684500 -185.00059 -185.00059 0.013870965 0.013023452 0.01600547 0.012583973 -185.00059 0 684536 -185.00059 -185.00059 2.1897788e-05 1.534364e-05 1.4920446e-05 3.5429278e-05 -185.00059 0 Loop time of 6.43832 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 = -185.000223836 -185.000585028 -185.000585028 Force two-norm initial, final = 0.238313 7.29479e-07 Force max component initial, final = 0.219671 1.77867e-07 Final line search alpha, max atom move = 1 1.77867e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5881 | 5.5881 | 5.5881 | 0.0 | 86.79 Neigh | 0.23463 | 0.23463 | 0.23463 | 0.0 | 3.64 Comm | 0.20925 | 0.20925 | 0.20925 | 0.0 | 3.25 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.02 Other | | 0.4051 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 83 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 : 684536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684536 -184.98681 -184.98681 6.8003559 -10.893895 0.29349634 31.001466 -184.98681 0 684600 -184.98693 -184.98693 -0.26941828 -0.34685923 -0.61504027 0.15364464 -184.98693 0 684700 -184.98694 -184.98694 -0.010470781 -0.035057739 -0.026525438 0.030170834 -184.98694 0 684800 -184.98694 -184.98694 0.0070093836 0.0070696793 -0.0014341418 0.015392613 -184.98694 0 684900 -184.98694 -184.98694 -7.005104e-06 0.0096865594 -0.010541918 0.00083434289 -184.98694 0 685000 -184.98694 -184.98694 -0.00010248689 -0.0001430943 -0.00016563484 1.2684582e-06 -184.98694 0 685100 -184.98694 -184.98694 0.00024989337 0.00019893896 0.00032822097 0.00022252018 -184.98694 0 685200 -184.98694 -184.98694 -4.2959946e-05 -1.9871971e-05 5.4186536e-05 -0.0001631944 -184.98694 0 685225 -184.98694 -184.98694 7.6355913e-05 7.3969082e-05 6.5048886e-05 9.004977e-05 -184.98694 0 Loop time of 8.90005 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.986811596 -184.986938928 -184.986938928 Force two-norm initial, final = 0.139041 5.92386e-07 Force max component initial, final = 0.129549 3.7629e-07 Final line search alpha, max atom move = 1 3.7629e-07 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0928 | 8.0928 | 8.0928 | 0.0 | 90.93 Neigh | 0.16404 | 0.16404 | 0.16404 | 0.0 | 1.84 Comm | 0.12036 | 0.12036 | 0.12036 | 0.0 | 1.35 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.25 Other | | 0.5008 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 60 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 : 685225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685225 -184.9845 -184.9845 -1.2085276 -8.4044283 0.17005406 4.6087915 -184.9845 0 685300 -184.9845 -184.9845 0.09031692 0.24670411 0.10890978 -0.084663126 -184.9845 0 685400 -184.9845 -184.9845 0.040950932 0.0011013885 -0.063436144 0.18518755 -184.9845 0 685500 -184.9845 -184.9845 0.014980924 0.078659036 0.05570803 -0.089424295 -184.9845 0 685600 -184.9845 -184.9845 0.0004210487 0.0030012654 -0.0050403477 0.0033022284 -184.9845 0 685700 -184.9845 -184.9845 0.00011055191 -9.7966423e-05 0.00018870566 0.0002409165 -184.9845 0 685800 -184.9845 -184.9845 1.1427159e-05 5.6010067e-05 -2.7143524e-05 5.4149322e-06 -184.9845 0 685900 -184.9845 -184.9845 7.7369829e-07 -2.4566469e-07 5.6842663e-07 1.9983329e-06 -184.9845 0 685931 -184.9845 -184.9845 1.348757e-09 -3.6212315e-09 -4.9665499e-09 1.2634052e-08 -184.9845 0 Loop time of 8.86422 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.984497105 -184.984504796 -184.984504796 Force two-norm initial, final = 0.0404349 7.68336e-10 Force max component initial, final = 0.035123 1.73562e-10 Final line search alpha, max atom move = 0.5 8.6781e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9281 | 7.9281 | 7.9281 | 0.0 | 89.44 Neigh | 0.04704 | 0.04704 | 0.04704 | 0.0 | 0.53 Comm | 0.17068 | 0.17068 | 0.17068 | 0.0 | 1.93 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.02 Other | | 0.7167 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 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 : 685931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685931 -184.9934 -184.9934 4.9221983 13.304914 7.9310219 -6.4693409 -184.9934 0 686000 -184.99343 -184.99343 -0.03045076 0.056882392 -0.272204 0.12396933 -184.99343 0 686100 -184.99343 -184.99343 0.0031263679 -0.02493265 0.0081478087 0.026163944 -184.99343 0 686200 -184.99343 -184.99343 -0.088708279 -0.063984601 -0.11420567 -0.087934562 -184.99343 0 686300 -184.99343 -184.99343 -0.045938641 -0.081272715 -0.023937334 -0.032605875 -184.99343 0 686400 -184.99343 -184.99343 -0.00038444328 0.0060030274 0.0036225254 -0.010778883 -184.99343 0 686500 -184.99343 -184.99343 0.0012005859 -0.0047400044 -0.0018365494 0.010178311 -184.99343 0 686600 -184.99343 -184.99343 0.0010308212 -0.00032233431 0.0020335175 0.0013812803 -184.99343 0 686700 -184.99343 -184.99343 -6.1936982e-06 2.8383095e-05 -3.1374588e-05 -1.5589602e-05 -184.99343 0 686740 -184.99343 -184.99343 -4.3535834e-08 -3.1285812e-08 -3.7499811e-08 -6.1821878e-08 -184.99343 0 Loop time of 10.1504 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.993402891 -184.993429479 -184.993429479 Force two-norm initial, final = 0.0712892 2.81405e-09 Force max component initial, final = 0.0556022 6.65127e-10 Final line search alpha, max atom move = 0.5 3.32563e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1917 | 9.1917 | 9.1917 | 0.0 | 90.56 Neigh | 0.15199 | 0.15199 | 0.15199 | 0.0 | 1.50 Comm | 0.18062 | 0.18062 | 0.18062 | 0.0 | 1.78 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 0.02 Other | | 0.6241 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 17 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 : 686740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686740 -185.01349 -185.01349 4.978057 32.803528 4.8074822 -22.676839 -185.01349 0 686800 -185.01366 -185.01366 -0.14636266 -0.61397618 -0.26051743 0.43540562 -185.01366 0 686900 -185.01367 -185.01367 0.063215171 0.070110198 0.070636764 0.04889855 -185.01367 0 687000 -185.01367 -185.01367 -0.0032165571 0.0098651894 -0.00036916066 -0.0191457 -185.01367 0 687100 -185.01367 -185.01367 -0.0039837172 0.0250509 0.024427212 -0.061429263 -185.01367 0 687130 -185.01367 -185.01367 -0.00017445633 -0.0020756512 -0.0017520264 0.0033043086 -185.01367 0 Loop time of 5.22434 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.013487588 -185.013666783 -185.013666783 Force two-norm initial, final = 0.169897 1.99541e-05 Force max component initial, final = 0.137093 1.38109e-05 Final line search alpha, max atom move = 1 1.38109e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4138 | 4.4138 | 4.4138 | 0.0 | 84.49 Neigh | 0.32718 | 0.32718 | 0.32718 | 0.0 | 6.26 Comm | 0.16372 | 0.16372 | 0.16372 | 0.0 | 3.13 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.02 Other | | 0.3187 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687130 -185.04429 -185.04429 -0.82032095 30.622737 7.106793 -40.190493 -185.04429 0 687200 -185.04473 -185.04473 0.37900438 0.55196341 0.46457861 0.12047112 -185.04473 0 687300 -185.04475 -185.04475 0.49616223 1.5594352 0.11651258 -0.18746111 -185.04475 0 687400 -185.04475 -185.04475 0.24744195 0.1562262 0.25459963 0.33150001 -185.04475 0 687500 -185.04475 -185.04475 -0.015139947 -0.011235777 -0.005606921 -0.028577144 -185.04475 0 687600 -185.04475 -185.04475 -0.014698859 -0.070581607 -0.016055872 0.042540903 -185.04475 0 687630 -185.04475 -185.04475 -0.0038221629 -0.0031038377 -0.0057763549 -0.0025862962 -185.04475 0 Loop time of 6.74026 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.04428764 -185.044754235 -185.044754235 Force two-norm initial, final = 0.217487 3.06638e-05 Force max component initial, final = 0.167963 2.41383e-05 Final line search alpha, max atom move = 1 2.41383e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5576 | 5.5576 | 5.5576 | 0.0 | 82.45 Neigh | 0.36178 | 0.36178 | 0.36178 | 0.0 | 5.37 Comm | 0.19137 | 0.19137 | 0.19137 | 0.0 | 2.84 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.02 Other | | 0.6282 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687630 -185.08506 -185.08506 -14.363836 33.617495 -4.0581169 -72.650887 -185.08506 0 687700 -185.08588 -185.08588 -1.1493555 -1.3036021 -1.5636244 -0.58083989 -185.08588 0 687800 -185.08591 -185.08591 -0.083874498 -0.034816021 -0.11341423 -0.10339324 -185.08591 0 687900 -185.08591 -185.08591 0.23677285 0.26805628 0.29398013 0.14828215 -185.08591 0 688000 -185.08591 -185.08591 0.033397418 0.015562105 0.026654331 0.057975818 -185.08591 0 688100 -185.08591 -185.08591 -0.032099607 -0.080133989 -0.036780989 0.020616156 -185.08591 0 688200 -185.08591 -185.08591 -0.016569785 0.022919811 -0.00061634054 -0.072012826 -185.08591 0 688300 -185.08591 -185.08591 0.02198186 0.026503051 0.028620299 0.010822229 -185.08591 0 688400 -185.08591 -185.08591 -0.00081543105 -0.0010395551 -0.00063403966 -0.00077269837 -185.08591 0 688500 -185.08591 -185.08591 -4.0261966e-05 -4.878291e-06 -7.573484e-07 -0.00011515026 -185.08591 0 688535 -185.08591 -185.08591 2.1210795e-05 -3.828421e-05 9.9999148e-05 1.9174478e-06 -185.08591 0 Loop time of 11.9565 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.085059753 -185.08590812 -185.08590812 Force two-norm initial, final = 0.33989 5.48607e-07 Force max component initial, final = 0.303588 4.17835e-07 Final line search alpha, max atom move = 1 4.17835e-07 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.334 | 10.334 | 10.334 | 0.0 | 86.43 Neigh | 0.72738 | 0.72738 | 0.72738 | 0.0 | 6.08 Comm | 0.35208 | 0.35208 | 0.35208 | 0.0 | 2.94 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.022268 | 0.022268 | 0.022268 | 0.0 | 0.19 Other | | 0.5208 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 137 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 : 688535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688535 -185.13396 -185.13396 -16.832035 40.044162 1.2696572 -91.809924 -185.13396 0 688600 -185.13529 -185.13529 -1.0853832 -1.250391 -2.791777 0.78601855 -185.13529 0 688700 -185.13537 -185.13537 -1.1207984 0.65375091 -1.0599977 -2.9561484 -185.13537 0 688800 -185.13539 -185.13539 0.8976043 0.23287905 0.83912548 1.6208084 -185.13539 0 688900 -185.13539 -185.13539 -0.015823475 -0.022680654 -0.079095295 0.054305524 -185.13539 0 689000 -185.13539 -185.13539 -0.063824852 0.095033147 -0.13664654 -0.14986116 -185.13539 0 689100 -185.13539 -185.13539 0.068860354 0.0048689074 0.10194687 0.099765283 -185.13539 0 689200 -185.13539 -185.13539 -0.094861336 -0.018186963 -0.11049415 -0.15590289 -185.13539 0 689300 -185.13539 -185.13539 -0.014734091 -0.022840392 -0.005650154 -0.015711726 -185.13539 0 689400 -185.13539 -185.13539 -0.010290312 -0.010553019 -0.014511495 -0.0058064206 -185.13539 0 689500 -185.13539 -185.13539 -0.0076956678 -0.011759072 -0.0055116865 -0.0058162451 -185.13539 0 689600 -185.13539 -185.13539 -0.10489399 -0.15381159 -0.073137327 -0.087733061 -185.13539 0 689700 -185.13539 -185.13539 -0.00043358975 0.0018363304 -0.00039313771 -0.0027439619 -185.13539 0 689785 -185.13539 -185.13539 0.00033705587 0.00022983894 8.8802576e-05 0.00069252608 -185.13539 0 Loop time of 16.6253 on 1 procs for 1250 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.133959841 -185.13538832 -185.13538832 Force two-norm initial, final = 0.42441 4.41464e-06 Force max component initial, final = 0.383586 2.89371e-06 Final line search alpha, max atom move = 1 2.89371e-06 Iterations, force evaluations = 1250 2499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.178 | 14.178 | 14.178 | 0.0 | 85.28 Neigh | 0.89489 | 0.89489 | 0.89489 | 0.0 | 5.38 Comm | 0.35074 | 0.35074 | 0.35074 | 0.0 | 2.11 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0025597 | 0.0025597 | 0.0025597 | 0.0 | 0.02 Other | | 1.199 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 219 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 : 689785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689785 -185.19062 -185.19062 -17.224233 47.54634 5.0015685 -104.22061 -185.19062 0 689800 -185.19192 -185.19192 17.050776 26.090843 11.153721 13.907764 -185.19192 0 689900 -185.19226 -185.19226 2.9243971 2.117141 1.8766495 4.7794008 -185.19226 0 690000 -185.1923 -185.1923 -0.051488937 0.44875943 0.77175573 -1.374982 -185.1923 0 690100 -185.19231 -185.19231 0.34436052 0.87245045 0.54183767 -0.38120655 -185.19231 0 690200 -185.19231 -185.19231 -0.18232238 -0.25409137 -0.1739274 -0.11894836 -185.19231 0 690300 -185.19231 -185.19231 0.030186524 0.039392444 0.03977574 0.011391388 -185.19231 0 690400 -185.19231 -185.19231 0.00030213672 0.00081539529 0.00069950318 -0.0006084883 -185.19231 0 690455 -185.19231 -185.19231 -0.00042718591 -0.00070231461 -0.0010205394 0.00044129628 -185.19231 0 Loop time of 9.62823 on 1 procs for 670 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 = -185.19062321 -185.192314957 -185.192314957 Force two-norm initial, final = 0.485593 5.5029e-06 Force max component initial, final = 0.435317 4.26198e-06 Final line search alpha, max atom move = 1 4.26198e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7081 | 7.7081 | 7.7081 | 0.0 | 80.06 Neigh | 1.0411 | 1.0411 | 1.0411 | 0.0 | 10.81 Comm | 0.26356 | 0.26356 | 0.26356 | 0.0 | 2.74 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.01 Other | | 0.6139 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 252 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690455 -185.25282 -185.25282 -27.130538 41.628076 4.7259417 -127.74563 -185.25282 0 690500 -185.25477 -185.25477 0.49955312 3.3815922 -6.2879607 4.4050279 -185.25477 0 690600 -185.25495 -185.25495 -3.5040721 -5.7569182 2.3886771 -7.1439753 -185.25495 0 690700 -185.25503 -185.25503 -3.6626928 -2.2817669 -0.12017015 -8.5861414 -185.25503 0 690800 -185.25504 -185.25504 -0.12680769 -0.45427585 0.17537908 -0.1015263 -185.25504 0 690900 -185.25504 -185.25504 0.0079222315 0.038177003 -0.0481492 0.033738892 -185.25504 0 691000 -185.25504 -185.25504 0.016286275 0.01900992 0.0086929015 0.021156004 -185.25504 0 691095 -185.25504 -185.25504 -4.7189899e-05 -0.00011179122 -0.00013721683 0.00010743835 -185.25504 0 Loop time of 9.56227 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.25281813 -185.25504332 -185.25504332 Force two-norm initial, final = 0.5684 1.40765e-06 Force max component initial, final = 0.533456 5.72876e-07 Final line search alpha, max atom move = 1 5.72876e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3578 | 7.3578 | 7.3578 | 0.0 | 76.95 Neigh | 1.3187 | 1.3187 | 1.3187 | 0.0 | 13.79 Comm | 0.30642 | 0.30642 | 0.30642 | 0.0 | 3.20 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0013466 | 0.0013466 | 0.0013466 | 0.0 | 0.01 Other | | 0.5778 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 311 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691095 -185.31831 -185.31831 -30.006671 38.037166 3.6669347 -131.72411 -185.31831 0 691100 -185.31974 -185.31974 -4.5625404 9.8400728 -56.992694 33.465 -185.31974 0 691200 -185.3206 -185.3206 1.1183716 0.54646045 6.6846321 -3.8759776 -185.3206 0 691300 -185.32067 -185.32067 -1.5491308 -2.8958135 -2.6077682 0.85618939 -185.32067 0 691400 -185.32074 -185.32074 -1.5875439 -1.9127903 -2.2841374 -0.56570395 -185.32074 0 691500 -185.32074 -185.32074 0.034791479 0.067986338 0.149852 -0.1134639 -185.32074 0 691600 -185.32075 -185.32075 -0.016418892 -0.28359131 0.20200916 0.032325477 -185.32075 0 691700 -185.32075 -185.32075 0.00049414983 0.0012219755 -0.00093152782 0.0011920018 -185.32075 0 691800 -185.32075 -185.32075 -3.8791708e-07 -1.4731527e-06 -6.6603837e-07 9.7543985e-07 -185.32075 0 691900 -185.32075 -185.32075 -4.8944938e-08 -8.4614487e-08 -8.9908533e-09 -5.3229474e-08 -185.32075 0 691966 -185.32075 -185.32075 -2.1684686e-09 -3.9379257e-08 2.7837802e-08 5.0360498e-09 -185.32075 0 Loop time of 13.1451 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 = -185.318305321 -185.320746448 -185.320746448 Force two-norm initial, final = 0.580039 2.03248e-10 Force max component initial, final = 0.549914 1.64308e-10 Final line search alpha, max atom move = 1 1.64308e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.054 | 10.054 | 10.054 | 0.0 | 76.48 Neigh | 2.0842 | 2.0842 | 2.0842 | 0.0 | 15.85 Comm | 0.38909 | 0.38909 | 0.38909 | 0.0 | 2.96 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.038622 | 0.038622 | 0.038622 | 0.0 | 0.29 Other | | 0.5792 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22449 ave 22449 max 22449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22449 Ave neighs/atom = 193.526 Neighbor list builds = 459 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691966 -185.38334 -185.38334 -27.511195 37.950698 8.2104014 -128.69469 -185.38334 0 692000 -185.3855 -185.3855 -3.6231949 -13.940844 10.653409 -7.5821505 -185.3855 0 692100 -185.38572 -185.38572 -0.25830699 -0.081735869 -0.15259513 -0.54058997 -185.38572 0 692200 -185.38573 -185.38573 0.0089154044 0.033072455 0.0033611952 -0.0096874367 -185.38573 0 692300 -185.38573 -185.38573 0.010483443 0.014034307 0.0051718708 0.012244152 -185.38573 0 692400 -185.38573 -185.38573 0.0066609927 -0.0096580354 0.0060499923 0.023591021 -185.38573 0 692500 -185.38573 -185.38573 1.2281625e-05 -9.1085939e-05 -0.00023929751 0.00036722832 -185.38573 0 692600 -185.38573 -185.38573 1.1524763e-07 -2.6456232e-06 -1.4653588e-09 2.9928315e-06 -185.38573 0 692700 -185.38573 -185.38573 -1.3914755e-08 2.9669616e-07 -3.5107633e-07 1.2635904e-08 -185.38573 0 692800 -185.38573 -185.38573 -2.8198539e-09 -1.2721308e-09 -3.9425709e-09 -3.24486e-09 -185.38573 0 692805 -185.38573 -185.38573 1.6176159e-09 2.4661732e-09 1.9448295e-09 4.4184514e-10 -185.38573 0 Loop time of 11.0994 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.383340688 -185.385729529 -185.385729529 Force two-norm initial, final = 0.568378 1.39692e-11 Force max component initial, final = 0.537105 1.02871e-11 Final line search alpha, max atom move = 1 1.02871e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5854 | 9.5854 | 9.5854 | 0.0 | 86.36 Neigh | 0.54264 | 0.54264 | 0.54264 | 0.0 | 4.89 Comm | 0.27124 | 0.27124 | 0.27124 | 0.0 | 2.44 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.02 Other | | 0.6981 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 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 : 692805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692805 -185.44424 -185.44424 -25.919098 32.347804 0.62717323 -110.73227 -185.44424 0 692900 -185.44612 -185.44612 -2.1503571 -6.1259576 -6.9219224 6.5968086 -185.44612 0 693000 -185.44621 -185.44621 2.3702096 -0.83775278 -0.80930772 8.7576894 -185.44621 0 693100 -185.44624 -185.44624 0.65369439 -0.095402951 -0.021249774 2.0777359 -185.44624 0 693200 -185.44624 -185.44624 -0.084547103 0.079374669 0.15977905 -0.49279502 -185.44624 0 693300 -185.44624 -185.44624 -0.0060925595 -0.024321283 -0.089455718 0.095499322 -185.44624 0 693400 -185.44624 -185.44624 0.010682074 0.083649757 0.033927382 -0.085530918 -185.44624 0 693500 -185.44624 -185.44624 0.035910549 0.029946244 0.012104707 0.065680694 -185.44624 0 693600 -185.44624 -185.44624 0.0012511382 -0.018458988 0.0062763405 0.015936062 -185.44624 0 693700 -185.44624 -185.44624 1.6846447e-05 0.00016404421 4.6806213e-05 -0.00016031109 -185.44624 0 693800 -185.44624 -185.44624 7.5214698e-07 -3.6156549e-06 -4.4703606e-06 1.0342456e-05 -185.44624 0 693900 -185.44624 -185.44624 -1.4109833e-08 -1.7187209e-07 1.5358995e-07 -2.4047359e-08 -185.44624 0 693921 -185.44624 -185.44624 -2.1514097e-08 -2.8765586e-08 -2.1428451e-08 -1.4348253e-08 -185.44624 0 Loop time of 16.387 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.444235663 -185.446241456 -185.446241456 Force two-norm initial, final = 0.488785 6.58916e-09 Force max component initial, final = 0.462013 1.60525e-09 Final line search alpha, max atom move = 0.5 8.02623e-10 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.88 | 12.88 | 12.88 | 0.0 | 78.60 Neigh | 2.001 | 2.001 | 2.001 | 0.0 | 12.21 Comm | 0.49339 | 0.49339 | 0.49339 | 0.0 | 3.01 Output | 0.020878 | 0.020878 | 0.020878 | 0.0 | 0.13 Modify | 0.022709 | 0.022709 | 0.022709 | 0.0 | 0.14 Other | | 0.9689 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 492 Dangerous builds = 393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693921 -185.49693 -185.49693 -17.039977 26.868334 12.784312 -90.772577 -185.49693 0 694000 -185.49829 -185.49829 -2.5452457 0.99553029 -4.3930798 -4.2381875 -185.49829 0 694100 -185.49834 -185.49834 -1.4325804 -2.2387039 -1.9736689 -0.085368267 -185.49834 0 694200 -185.49836 -185.49836 -0.88716031 -1.906596 -1.4868338 0.7319488 -185.49836 0 694300 -185.49837 -185.49837 0.51486457 0.68830551 0.60946893 0.24681927 -185.49837 0 694400 -185.49837 -185.49837 0.25651969 0.21632195 0.19740741 0.35582972 -185.49837 0 694500 -185.49837 -185.49837 0.028840307 -0.061489489 -0.0016508542 0.14966126 -185.49837 0 694600 -185.49837 -185.49837 0.0013642944 0.00043642161 -0.00021622983 0.0038726915 -185.49837 0 694700 -185.49837 -185.49837 -2.0093723e-05 -2.1708869e-05 -1.9123292e-05 -1.9449009e-05 -185.49837 0 694800 -185.49837 -185.49837 2.708909e-06 1.9916128e-06 3.7559126e-06 2.3792015e-06 -185.49837 0 694900 -185.49837 -185.49837 -8.1911456e-08 -3.337437e-08 -6.0339271e-08 -1.5202073e-07 -185.49837 0 695000 -185.49837 -185.49837 -2.1416483e-09 2.5832504e-10 -4.5406155e-09 -2.1426543e-09 -185.49837 0 695074 -185.49837 -185.49837 -9.2967759e-10 -3.5538628e-09 1.4890523e-09 -7.242223e-10 -185.49837 0 Loop time of 16.4231 on 1 procs for 1153 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.496934645 -185.498367541 -185.498367541 Force two-norm initial, final = 0.405009 1.85516e-11 Force max component initial, final = 0.378634 1.48187e-11 Final line search alpha, max atom move = 1 1.48187e-11 Iterations, force evaluations = 1153 2305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.242 | 13.242 | 13.242 | 0.0 | 80.63 Neigh | 1.6941 | 1.6941 | 1.6941 | 0.0 | 10.32 Comm | 0.50513 | 0.50513 | 0.50513 | 0.0 | 3.08 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0023565 | 0.0023565 | 0.0023565 | 0.0 | 0.01 Other | | 0.9789 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 404 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695074 -185.53814 -185.53814 -13.404785 10.045342 19.920663 -70.180362 -185.53814 0 695100 -185.53893 -185.53893 -7.1632485 -1.1808858 -14.049708 -6.2591516 -185.53893 0 695200 -185.53903 -185.53903 0.72013582 0.98722919 0.70256952 0.47060874 -185.53903 0 695300 -185.53905 -185.53905 0.047187385 0.035447045 0.10579758 0.00031752602 -185.53905 0 695400 -185.53905 -185.53905 0.019730997 0.041637554 -0.046789882 0.064345318 -185.53905 0 695500 -185.53905 -185.53905 0.0023530672 -0.0075122008 0.006673146 0.0078982564 -185.53905 0 695597 -185.53905 -185.53905 -0.0012435523 -7.9680109e-05 -0.0017812399 -0.0018697369 -185.53905 0 Loop time of 7.42829 on 1 procs for 523 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 = -185.538137905 -185.539049549 -185.539049549 Force two-norm initial, final = 0.312225 1.33373e-05 Force max component initial, final = 0.292691 7.79898e-06 Final line search alpha, max atom move = 1 7.79898e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6027 | 5.6027 | 5.6027 | 0.0 | 75.42 Neigh | 1.0024 | 1.0024 | 1.0024 | 0.0 | 13.49 Comm | 0.23449 | 0.23449 | 0.23449 | 0.0 | 3.16 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.017361 | 0.017361 | 0.017361 | 0.0 | 0.23 Other | | 0.5711 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 181 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 : 695597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695597 -185.5654 -185.5654 -13.10023 -12.645274 20.005089 -46.660505 -185.5654 0 695600 -185.56544 -185.56544 -3.644507 18.048598 -19.296783 -9.6853352 -185.56544 0 695700 -185.56578 -185.56578 -0.43755341 -2.0313346 -1.305414 2.0240884 -185.56578 0 695800 -185.56579 -185.56579 0.50255705 0.3141308 0.72998365 0.4635567 -185.56579 0 695900 -185.56579 -185.56579 -0.046873418 0.026699597 0.069978681 -0.23729853 -185.56579 0 696000 -185.56579 -185.56579 -0.12658093 -0.33358023 -0.23260402 0.18644145 -185.56579 0 696100 -185.56579 -185.56579 -0.058645093 -0.022304964 0.0091771814 -0.1628075 -185.56579 0 696200 -185.56579 -185.56579 -0.034817816 -0.10222799 0.0073154958 -0.0095409536 -185.56579 0 696300 -185.56579 -185.56579 -0.0053123196 -0.0085049847 -0.0069713474 -0.00046062671 -185.56579 0 696400 -185.56579 -185.56579 3.1907521e-05 0.00011566182 5.5140475e-06 -2.545331e-05 -185.56579 0 696500 -185.56579 -185.56579 8.7952554e-07 -9.5956208e-07 -1.4132819e-06 5.0114206e-06 -185.56579 0 696600 -185.56579 -185.56579 1.0881356e-08 1.8982289e-09 2.8582512e-08 2.1633258e-09 -185.56579 0 696700 -185.56579 -185.56579 -2.3504183e-08 -1.2678716e-08 2.6641167e-08 -8.4475001e-08 -185.56579 0 696800 -185.56579 -185.56579 -2.0073908e-09 8.1872462e-10 -1.5202216e-09 -5.3206754e-09 -185.56579 0 696890 -185.56579 -185.56579 6.9801509e-11 9.7540315e-11 -4.150937e-11 1.5337358e-10 -185.56579 0 Loop time of 16.5738 on 1 procs for 1293 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.565401572 -185.565789584 -185.565789584 Force two-norm initial, final = 0.221386 1.0786e-12 Force max component initial, final = 0.19457 6.39599e-13 Final line search alpha, max atom move = 1 6.39599e-13 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.563 | 14.563 | 14.563 | 0.0 | 87.87 Neigh | 0.46135 | 0.46135 | 0.46135 | 0.0 | 2.78 Comm | 0.39311 | 0.39311 | 0.39311 | 0.0 | 2.37 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0026591 | 0.0026591 | 0.0026591 | 0.0 | 0.02 Other | | 1.154 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 696890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696890 -185.57714 -185.57714 -0.058987982 -19.980538 37.566498 -17.762924 -185.57714 0 696900 -185.57721 -185.57721 -2.5438336 -1.5273241 1.7290971 -7.8332737 -185.57721 0 697000 -185.57723 -185.57723 -0.34248126 -0.10614801 -0.49019471 -0.43110105 -185.57723 0 697100 -185.57723 -185.57723 -0.053052435 -0.080219651 -0.021224087 -0.057713566 -185.57723 0 697200 -185.57723 -185.57723 0.002835494 0.0071814519 -0.0057257845 0.0070508146 -185.57723 0 697300 -185.57723 -185.57723 -0.013221409 -0.0038465694 -0.0086553892 -0.02716227 -185.57723 0 697400 -185.57723 -185.57723 -0.0044847855 0.004316753 0.01530056 -0.03307167 -185.57723 0 697500 -185.57723 -185.57723 0.0054070384 0.016384279 0.013515611 -0.013678775 -185.57723 0 697600 -185.57723 -185.57723 0.020723363 0.024478357 0.018253056 0.019438676 -185.57723 0 697700 -185.57723 -185.57723 2.1440337e-06 5.8740479e-05 -5.5549992e-05 3.2416134e-06 -185.57723 0 697800 -185.57723 -185.57723 -1.4576127e-05 -1.7481892e-05 -1.97009e-05 -6.5455901e-06 -185.57723 0 697900 -185.57723 -185.57723 -2.3607803e-06 -1.8546404e-06 -1.332046e-06 -3.8956546e-06 -185.57723 0 698000 -185.57723 -185.57723 3.8590666e-09 -9.4953023e-08 9.1579838e-08 1.4950385e-08 -185.57723 0 698082 -185.57723 -185.57723 -3.4668981e-09 -1.300929e-08 1.3990161e-10 2.4686942e-09 -185.57723 0 Loop time of 15.0939 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.577144884 -185.577230097 -185.577230097 Force two-norm initial, final = 0.192843 5.78874e-11 Force max component initial, final = 0.15663 5.42485e-11 Final line search alpha, max atom move = 1 5.42485e-11 Iterations, force evaluations = 1192 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.231 | 13.231 | 13.231 | 0.0 | 87.66 Neigh | 0.25545 | 0.25545 | 0.25545 | 0.0 | 1.69 Comm | 0.3399 | 0.3399 | 0.3399 | 0.0 | 2.25 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0024166 | 0.0024166 | 0.0024166 | 0.0 | 0.02 Other | | 1.265 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 698082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698082 -185.57344 -185.57344 0.98641516 -36.508494 32.199882 7.2678578 -185.57344 0 698100 -185.57348 -185.57348 0.2611679 0.33071344 0.34274716 0.1100431 -185.57348 0 698200 -185.57349 -185.57349 0.26792257 0.28921748 0.39469795 0.11985226 -185.57349 0 698300 -185.57349 -185.57349 -0.10786408 -0.030323697 -0.34794462 0.054676075 -185.57349 0 698400 -185.57349 -185.57349 -0.15332721 -0.3037333 -0.12131081 -0.034937538 -185.57349 0 698500 -185.57349 -185.57349 -0.013197234 -0.00018421591 -0.018185084 -0.021222401 -185.57349 0 698600 -185.57349 -185.57349 0.0002843916 0.00070019255 0.00013979841 1.3183831e-05 -185.57349 0 698700 -185.57349 -185.57349 1.9109563e-05 -0.00011194604 6.0059092e-05 0.00010921563 -185.57349 0 698800 -185.57349 -185.57349 -5.3420852e-07 -1.3741676e-05 1.2604668e-05 -4.6561773e-07 -185.57349 0 698854 -185.57349 -185.57349 1.4179639e-08 -7.4331093e-09 3.2738697e-08 1.723333e-08 -185.57349 0 Loop time of 9.71678 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.573437802 -185.573488942 -185.573488942 Force two-norm initial, final = 0.205392 7.70521e-10 Force max component initial, final = 0.152219 1.72496e-10 Final line search alpha, max atom move = 0.5 8.62481e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7471 | 8.7471 | 8.7471 | 0.0 | 90.02 Neigh | 0.089162 | 0.089162 | 0.089162 | 0.0 | 0.92 Comm | 0.21082 | 0.21082 | 0.21082 | 0.0 | 2.17 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 0.02 Other | | 0.6678 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698854 -185.55647 -185.55647 1.4328828 -55.367512 33.972914 25.693246 -185.55647 0 698900 -185.55666 -185.55666 -0.12846939 0.1882964 -0.1386796 -0.43502498 -185.55666 0 699000 -185.55666 -185.55666 0.092819589 -0.063402529 -0.35357204 0.69543333 -185.55666 0 699100 -185.55666 -185.55666 0.09380888 0.15019524 0.15081623 -0.019584828 -185.55666 0 699200 -185.55666 -185.55666 -0.055302217 0.077365749 -0.040552555 -0.20271984 -185.55666 0 699300 -185.55666 -185.55666 0.0017221252 -0.041623318 0.054382817 -0.0075931239 -185.55666 0 699400 -185.55666 -185.55666 0.0020524251 0.023590749 -0.015067952 -0.0023655217 -185.55666 0 699486 -185.55666 -185.55666 0.0023071876 0.0041564048 0.00056710779 0.0021980504 -185.55666 0 Loop time of 8.08314 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.55646977 -185.55666215 -185.55666215 Force two-norm initial, final = 0.292246 2.58244e-05 Force max component initial, final = 0.230852 1.7336e-05 Final line search alpha, max atom move = 1 1.7336e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1929 | 7.1929 | 7.1929 | 0.0 | 88.99 Neigh | 0.18656 | 0.18656 | 0.18656 | 0.0 | 2.31 Comm | 0.17678 | 0.17678 | 0.17678 | 0.0 | 2.19 Output | 0.020605 | 0.020605 | 0.020605 | 0.0 | 0.25 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.02 Other | | 0.505 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 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 : 699486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699486 -185.52991 -185.52991 4.7191485 -62.662758 34.220087 42.600117 -185.52991 0 699500 -185.53025 -185.53025 0.1427288 -0.51587811 2.2655989 -1.3215344 -185.53025 0 699600 -185.53031 -185.53031 0.74912069 -0.67569653 1.7854397 1.1376189 -185.53031 0 699700 -185.53032 -185.53032 0.22364165 0.45293059 0.1990369 0.018957475 -185.53032 0 699800 -185.53032 -185.53032 -0.086052293 -0.08118158 -0.020943616 -0.15603168 -185.53032 0 699900 -185.53032 -185.53032 0.053475505 0.018119156 0.038057766 0.10424959 -185.53032 0 700000 -185.53032 -185.53032 -0.033499276 -0.049709099 -0.050323715 -0.00046501402 -185.53032 0 700100 -185.53032 -185.53032 -0.018685602 -0.017061387 -0.020752181 -0.018243238 -185.53032 0 700200 -185.53032 -185.53032 0.014657682 -0.1589052 0.16332991 0.039548334 -185.53032 0 700300 -185.53032 -185.53032 0.00022810425 0.00030163395 0.00011049265 0.00027218616 -185.53032 0 700400 -185.53032 -185.53032 3.2599406e-05 2.098054e-05 6.3207776e-06 7.04969e-05 -185.53032 0 700500 -185.53032 -185.53032 2.3955639e-07 -9.4999828e-07 1.4330171e-06 2.3565038e-07 -185.53032 0 700600 -185.53032 -185.53032 -1.3053858e-09 -3.1965673e-09 -1.8682041e-09 1.1486139e-09 -185.53032 0 700700 -185.53032 -185.53032 -6.1801096e-10 1.7614656e-09 -9.2230733e-10 -2.6931911e-09 -185.53032 0 700800 -185.53032 -185.53032 1.6901052e-09 8.2487714e-11 2.3331261e-09 2.6547018e-09 -185.53032 0 700805 -185.53032 -185.53032 -9.3400676e-10 -1.2364929e-09 -2.6425977e-10 -1.3012676e-09 -185.53032 0 Loop time of 16.9595 on 1 procs for 1319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.529907873 -185.530318246 -185.530318246 Force two-norm initial, final = 0.34868 7.89251e-12 Force max component initial, final = 0.261273 5.42491e-12 Final line search alpha, max atom move = 1 5.42491e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.758 | 14.758 | 14.758 | 0.0 | 87.02 Neigh | 0.64806 | 0.64806 | 0.64806 | 0.0 | 3.82 Comm | 0.3374 | 0.3374 | 0.3374 | 0.0 | 1.99 Output | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.00 Modify | 0.0026245 | 0.0026245 | 0.0026245 | 0.0 | 0.02 Other | | 1.213 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 98 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700805 -185.49762 -185.49762 10.836374 -57.649135 32.926706 57.231551 -185.49762 0 700900 -185.4982 -185.4982 -1.3504805 -0.65907978 -1.4541031 -1.9382585 -185.4982 0 701000 -185.49822 -185.49822 0.13905609 -0.035791623 0.24070666 0.21225324 -185.49822 0 701100 -185.49822 -185.49822 0.00045734407 -0.019447695 -0.040487363 0.06130709 -185.49822 0 701200 -185.49822 -185.49822 -0.0016230354 -0.0014991958 -0.0014816496 -0.0018882607 -185.49822 0 701300 -185.49822 -185.49822 -0.0001889013 -0.00016897899 -0.00022457012 -0.00017315479 -185.49822 0 701400 -185.49822 -185.49822 -8.0332852e-06 -2.1302003e-05 -5.8763909e-06 3.0785387e-06 -185.49822 0 701500 -185.49822 -185.49822 -1.1368694e-06 -6.6728275e-08 -4.8177921e-08 -3.2957019e-06 -185.49822 0 701600 -185.49822 -185.49822 -1.1696968e-07 -1.3043807e-08 1.0680327e-07 -4.446685e-07 -185.49822 0 701695 -185.49822 -185.49822 -7.585294e-09 -2.455603e-08 1.866499e-09 -6.6351194e-11 -185.49822 0 Loop time of 11.8173 on 1 procs for 890 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.497621365 -185.498223835 -185.498223835 Force two-norm initial, final = 0.368428 1.0356e-10 Force max component initial, final = 0.240379 1.02436e-10 Final line search alpha, max atom move = 1 1.02436e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.218 | 10.218 | 10.218 | 0.0 | 86.46 Neigh | 0.48573 | 0.48573 | 0.48573 | 0.0 | 4.11 Comm | 0.38109 | 0.38109 | 0.38109 | 0.0 | 3.22 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.001832 | 0.001832 | 0.001832 | 0.0 | 0.02 Other | | 0.7307 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 146 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 : 701695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701695 -185.46291 -185.46291 11.971804 -55.864061 30.170416 61.609056 -185.46291 0 701700 -185.46328 -185.46328 18.924324 -20.951342 63.14966 14.574655 -185.46328 0 701800 -185.46356 -185.46356 3.5957771 0.20797918 0.0095999015 10.569752 -185.46356 0 701900 -185.46357 -185.46357 -0.034094969 0.082553015 -0.043329871 -0.14150805 -185.46357 0 702000 -185.46357 -185.46357 -0.02811177 -0.03923534 -0.017169724 -0.027930246 -185.46357 0 702100 -185.46357 -185.46357 -0.0035584437 -0.0052255629 -0.0067641407 0.0013143724 -185.46357 0 702200 -185.46357 -185.46357 -6.0565789e-05 4.2241285e-05 4.9267741e-05 -0.00027320639 -185.46357 0 702257 -185.46357 -185.46357 3.6667153e-06 6.0770024e-06 1.3024673e-05 -8.1015295e-06 -185.46357 0 Loop time of 7.38236 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.462905948 -185.463569991 -185.463569991 Force two-norm initial, final = 0.37222 7.14384e-08 Force max component initial, final = 0.256916 5.43097e-08 Final line search alpha, max atom move = 1 5.43097e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5383 | 6.5383 | 6.5383 | 0.0 | 88.57 Neigh | 0.2046 | 0.2046 | 0.2046 | 0.0 | 2.77 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 1.44 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.02 Other | | 0.5317 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702257 -185.42909 -185.42909 13.969594 -45.950182 27.273324 60.585642 -185.42909 0 702300 -185.42965 -185.42965 1.7739069 6.1959203 1.6117139 -2.4859136 -185.42965 0 702400 -185.42968 -185.42968 1.088407 2.5335469 2.7249522 -1.9932779 -185.42968 0 702500 -185.4297 -185.4297 0.75039659 1.6116409 1.4848929 -0.84534405 -185.4297 0 702600 -185.4297 -185.4297 0.70672218 0.72994395 0.57168062 0.81854198 -185.4297 0 702700 -185.42971 -185.42971 -0.028105785 -0.030546754 -0.03468152 -0.019089082 -185.42971 0 702800 -185.42971 -185.42971 -0.0040084517 -0.0033045858 -0.005523031 -0.0031977384 -185.42971 0 702900 -185.42971 -185.42971 0.021939674 0.0053675416 0.027345784 0.033105695 -185.42971 0 702982 -185.42971 -185.42971 7.7451809e-05 2.3483461e-05 0.0023171736 -0.0021083016 -185.42971 0 Loop time of 10.8969 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.429092916 -185.429705618 -185.429705618 Force two-norm initial, final = 0.340313 1.30883e-05 Force max component initial, final = 0.252676 9.6636e-06 Final line search alpha, max atom move = 1 9.6636e-06 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7859 | 8.7859 | 8.7859 | 0.0 | 80.63 Neigh | 1.2455 | 1.2455 | 1.2455 | 0.0 | 11.43 Comm | 0.3185 | 0.3185 | 0.3185 | 0.0 | 2.92 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.01 Other | | 0.5453 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 372 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702982 -185.39959 -185.39959 12.522446 -37.920439 21.900784 53.586993 -185.39959 0 703000 -185.39999 -185.39999 1.2242231 0.12655521 1.8820688 1.6640454 -185.39999 0 703100 -185.40008 -185.40008 0.12046279 -0.1197806 0.43991324 0.04125571 -185.40008 0 703200 -185.40008 -185.40008 -0.04444916 -0.063184515 -0.017487395 -0.052675569 -185.40008 0 703300 -185.40008 -185.40008 -0.0044248585 0.012858171 -0.01500778 -0.011124966 -185.40008 0 703400 -185.40008 -185.40008 0.00097693686 0.0013378188 0.0011534304 0.00043956142 -185.40008 0 703500 -185.40008 -185.40008 1.064679e-05 8.0993376e-05 -4.6177148e-05 -2.875859e-06 -185.40008 0 703593 -185.40008 -185.40008 6.8625884e-07 -5.4349473e-07 -5.4034434e-07 3.1426156e-06 -185.40008 0 Loop time of 8.20409 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.399587603 -185.400082458 -185.400082458 Force two-norm initial, final = 0.291711 1.40275e-08 Force max component initial, final = 0.223516 1.31073e-08 Final line search alpha, max atom move = 1 1.31073e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9679 | 6.9679 | 6.9679 | 0.0 | 84.93 Neigh | 0.54356 | 0.54356 | 0.54356 | 0.0 | 6.63 Comm | 0.28298 | 0.28298 | 0.28298 | 0.0 | 3.45 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.02 Other | | 0.4082 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703593 -185.37716 -185.37716 3.794472 -44.228796 15.108305 40.503907 -185.37716 0 703600 -185.37734 -185.37734 -2.6378648 1.836287 -6.621876 -3.1280054 -185.37734 0 703700 -185.37743 -185.37743 1.2672098 2.0196572 0.58986596 1.1921064 -185.37743 0 703800 -185.37743 -185.37743 0.11668115 0.095157145 0.12884587 0.12604045 -185.37743 0 703900 -185.37743 -185.37743 -0.046232706 -0.11257593 -0.068681398 0.042559213 -185.37743 0 704000 -185.37743 -185.37743 0.0053644374 -0.021505261 0.0027308078 0.034867765 -185.37743 0 704100 -185.37743 -185.37743 -0.029181919 -0.0036122344 -0.030130823 -0.053802699 -185.37743 0 704200 -185.37743 -185.37743 -0.0025608844 0.004318118 -0.0013697837 -0.010630988 -185.37743 0 704246 -185.37743 -185.37743 0.0022762378 0.0021813444 0.0027502857 0.0018970832 -185.37743 0 Loop time of 8.40735 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 = -185.37715557 -185.377431705 -185.377431705 Force two-norm initial, final = 0.259948 2.31208e-05 Force max component initial, final = 0.18451 1.14726e-05 Final line search alpha, max atom move = 1 1.14726e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6114 | 7.6114 | 7.6114 | 0.0 | 90.53 Neigh | 0.15251 | 0.15251 | 0.15251 | 0.0 | 1.81 Comm | 0.21134 | 0.21134 | 0.21134 | 0.0 | 2.51 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.02 Other | | 0.4305 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 704246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704246 -185.36293 -185.36293 12.940924 -12.123621 14.984397 35.961995 -185.36293 0 704300 -185.36308 -185.36308 0.90299747 0.27158732 0.13855607 2.298849 -185.36308 0 704400 -185.36309 -185.36309 -0.0098019531 -0.052737718 -0.063765098 0.087096956 -185.36309 0 704500 -185.36309 -185.36309 -0.052427936 -0.0409553 -0.052385841 -0.063942666 -185.36309 0 704600 -185.36309 -185.36309 -0.00096963082 -1.7981443e-05 -0.00069342316 -0.0021974878 -185.36309 0 704671 -185.36309 -185.36309 1.4499767e-05 -0.00023564892 0.00029757438 -1.8426169e-05 -185.36309 0 Loop time of 5.58278 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 = -185.362925117 -185.363091022 -185.363091022 Force two-norm initial, final = 0.171812 1.80217e-06 Force max component initial, final = 0.150029 1.24151e-06 Final line search alpha, max atom move = 1 1.24151e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6206 | 4.6206 | 4.6206 | 0.0 | 82.76 Neigh | 0.4003 | 0.4003 | 0.4003 | 0.0 | 7.17 Comm | 0.26981 | 0.26981 | 0.26981 | 0.0 | 4.83 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.02 Other | | 0.2911 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 704671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704671 -185.35723 -185.35723 16.079279 10.468835 6.0012153 31.767786 -185.35723 0 704700 -185.3573 -185.3573 1.7748368 2.1735087 1.3435793 1.8074225 -185.3573 0 704800 -185.35731 -185.35731 -0.024445401 0.066515833 -0.0057792671 -0.13407277 -185.35731 0 704900 -185.35731 -185.35731 -0.075857364 -0.14455506 -0.033294118 -0.049722917 -185.35731 0 705000 -185.35731 -185.35731 -0.0035499812 0.0044580034 -0.0012524737 -0.013855473 -185.35731 0 705100 -185.35731 -185.35731 -0.010703247 -0.025808812 0.0088404812 -0.015141412 -185.35731 0 705200 -185.35731 -185.35731 -0.00026163331 0.00013718394 -0.0014169253 0.00049484146 -185.35731 0 705300 -185.35731 -185.35731 -0.00018787612 -0.00024200457 -0.00015151708 -0.0001701067 -185.35731 0 705352 -185.35731 -185.35731 -8.4308957e-05 0.00027268946 -0.00053473199 9.1156585e-06 -185.35731 0 Loop time of 8.77624 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.3572342 -185.357313847 -185.357313847 Force two-norm initial, final = 0.142364 2.60069e-06 Force max component initial, final = 0.132547 2.23144e-06 Final line search alpha, max atom move = 1 2.23144e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7024 | 7.7024 | 7.7024 | 0.0 | 87.76 Neigh | 0.21937 | 0.21937 | 0.21937 | 0.0 | 2.50 Comm | 0.27082 | 0.27082 | 0.27082 | 0.0 | 3.09 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.02 Other | | 0.582 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705352 -185.36018 -185.36018 -3.1024096 -2.4202695 -2.6314045 -4.2555549 -185.36018 0 705400 -185.36019 -185.36019 0.0010898148 0.025598298 -0.10415266 0.081823807 -185.36019 0 705500 -185.36019 -185.36019 -0.032823803 -0.005033419 0.05646459 -0.14990258 -185.36019 0 705600 -185.36019 -185.36019 -0.064927445 -0.12957999 -0.054528462 -0.010673884 -185.36019 0 705700 -185.36019 -185.36019 -0.023363317 -0.0028714263 0.0070274745 -0.074245999 -185.36019 0 705800 -185.36019 -185.36019 0.017959981 0.016030488 0.034408067 0.0034413875 -185.36019 0 705900 -185.36019 -185.36019 0.00092687258 0.001097243 0.0012314488 0.00045192593 -185.36019 0 705935 -185.36019 -185.36019 -0.0010014002 0.001733491 -0.0018773035 -0.0028603882 -185.36019 0 Loop time of 7.28892 on 1 procs for 583 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.360179366 -185.360187396 -185.360187396 Force two-norm initial, final = 0.0238732 1.97235e-05 Force max component initial, final = 0.0177582 1.19361e-05 Final line search alpha, max atom move = 1 1.19361e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6745 | 6.6745 | 6.6745 | 0.0 | 91.57 Neigh | 0.02955 | 0.02955 | 0.02955 | 0.0 | 0.41 Comm | 0.11139 | 0.11139 | 0.11139 | 0.0 | 1.53 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.02 Other | | 0.472 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705935 -185.37181 -185.37181 -4.1172275 7.1084341 -9.6098696 -9.8502469 -185.37181 0 706000 -185.37189 -185.37189 0.18929396 0.18938175 0.58543743 -0.20693729 -185.37189 0 706100 -185.37189 -185.37189 0.28083986 0.21203194 0.14621906 0.48426858 -185.37189 0 706200 -185.37189 -185.37189 0.036812565 0.093440826 0.16349105 -0.14649418 -185.37189 0 706300 -185.37189 -185.37189 -0.01904674 -0.047066266 0.011964336 -0.02203829 -185.37189 0 706400 -185.37189 -185.37189 -9.4151405e-05 0.00070570926 -0.00069082487 -0.0002973386 -185.37189 0 706500 -185.37189 -185.37189 -0.00083297746 -0.00034654254 -0.00074684288 -0.001405547 -185.37189 0 706565 -185.37189 -185.37189 -3.8310517e-05 -3.5647761e-05 -3.9973689e-05 -3.9310101e-05 -185.37189 0 Loop time of 8.18196 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.371811854 -185.371893842 -185.371893842 Force two-norm initial, final = 0.0668157 3.80829e-07 Force max component initial, final = 0.0411035 1.66805e-07 Final line search alpha, max atom move = 1 1.66805e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0148 | 7.0148 | 7.0148 | 0.0 | 85.74 Neigh | 0.38073 | 0.38073 | 0.38073 | 0.0 | 4.65 Comm | 0.19118 | 0.19118 | 0.19118 | 0.0 | 2.34 Output | 0.016481 | 0.016481 | 0.016481 | 0.0 | 0.20 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.02 Other | | 0.5775 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 68 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 : 706565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706565 -185.3916 -185.3916 -15.056677 22.223022 -15.71943 -51.673622 -185.3916 0 706600 -185.39187 -185.39187 -1.300925 -0.34570861 -1.2589733 -2.2980931 -185.39187 0 706700 -185.3919 -185.3919 0.93865374 2.5300261 1.6885946 -1.4026595 -185.3919 0 706800 -185.39191 -185.39191 -0.048311606 -0.10183572 -0.092580228 0.049481124 -185.39191 0 706900 -185.39191 -185.39191 -0.18337369 -0.28618036 -0.34556593 0.081625226 -185.39191 0 707000 -185.39191 -185.39191 0.012056834 0.008948674 0.023763657 0.0034581707 -185.39191 0 707017 -185.39191 -185.39191 -0.00079020972 -0.0005644284 -0.0012327251 -0.00057347562 -185.39191 0 Loop time of 6.22177 on 1 procs for 452 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 = -185.391604007 -185.391906869 -185.391906869 Force two-norm initial, final = 0.245437 1.86905e-05 Force max component initial, final = 0.215617 5.14341e-06 Final line search alpha, max atom move = 1 5.14341e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1399 | 5.1399 | 5.1399 | 0.0 | 82.61 Neigh | 0.50088 | 0.50088 | 0.50088 | 0.0 | 8.05 Comm | 0.25133 | 0.25133 | 0.25133 | 0.0 | 4.04 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.02 Other | | 0.3285 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 116 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707017 -185.4184 -185.4184 -5.1810942 43.679881 -18.639944 -40.58322 -185.4184 0 707100 -185.41876 -185.41876 -0.5021361 -4.6945618 -0.8768701 4.0650236 -185.41876 0 707200 -185.41878 -185.41878 -0.57414941 -0.58515825 -0.6686285 -0.46866149 -185.41878 0 707300 -185.41878 -185.41878 -0.04374819 -0.044446447 -0.030987484 -0.05581064 -185.41878 0 707400 -185.41878 -185.41878 -0.0032183122 -0.0037669983 -0.0072903517 0.0014024134 -185.41878 0 707500 -185.41878 -185.41878 -0.0035109926 -0.0034537465 -0.0021873862 -0.0048918451 -185.41878 0 707599 -185.41878 -185.41878 0.00013120587 -4.1465478e-05 0.00022947057 0.00020561253 -185.41878 0 Loop time of 7.82834 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.418402785 -185.418777603 -185.418777603 Force two-norm initial, final = 0.263151 1.30382e-06 Force max component initial, final = 0.182237 9.57423e-07 Final line search alpha, max atom move = 1 9.57423e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6496 | 6.6496 | 6.6496 | 0.0 | 84.94 Neigh | 0.42154 | 0.42154 | 0.42154 | 0.0 | 5.38 Comm | 0.1517 | 0.1517 | 0.1517 | 0.0 | 1.94 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.021637 | 0.021637 | 0.021637 | 0.0 | 0.28 Other | | 0.5837 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 120 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 : 707599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707599 -185.45043 -185.45043 -15.110389 36.45417 -25.693582 -56.091754 -185.45043 0 707600 -185.45049 -185.45049 12.016218 17.613075 3.9750621 14.460516 -185.45049 0 707700 -185.45095 -185.45095 1.2584665 2.707561 2.4262316 -1.358393 -185.45095 0 707800 -185.45097 -185.45097 0.725325 1.6371163 1.5783107 -1.0394521 -185.45097 0 707900 -185.45097 -185.45097 0.32980521 0.58858145 0.58965684 -0.18882267 -185.45097 0 708000 -185.45097 -185.45097 0.0037321782 0.03523269 -0.021795465 -0.00224069 -185.45097 0 708100 -185.45097 -185.45097 0.00037750679 0.0023229179 0.0045046658 -0.0056950633 -185.45097 0 708200 -185.45097 -185.45097 0.0099243226 0.024774451 -0.0099200417 0.014918559 -185.45097 0 708300 -185.45097 -185.45097 0.0009596907 -3.3811594e-05 0.0022013695 0.0007115142 -185.45097 0 708383 -185.45097 -185.45097 -1.3212365e-06 -5.3578267e-06 2.0568946e-06 -6.6277735e-07 -185.45097 0 Loop time of 11.6984 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.450433067 -185.450973569 -185.450973569 Force two-norm initial, final = 0.302249 6.60814e-08 Force max component initial, final = 0.234003 2.23439e-08 Final line search alpha, max atom move = 0.5 1.11719e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8456 | 8.8456 | 8.8456 | 0.0 | 75.61 Neigh | 1.8098 | 1.8098 | 1.8098 | 0.0 | 15.47 Comm | 0.4289 | 0.4289 | 0.4289 | 0.0 | 3.67 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.01 Other | | 0.612 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 379 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708383 -185.48489 -185.48489 -5.5959815 55.669629 -27.554538 -44.903036 -185.48489 0 708400 -185.48534 -185.48534 -4.3164212 -1.0761463 -7.2132622 -4.659855 -185.48534 0 708500 -185.48543 -185.48543 -0.2271845 -0.027972978 -0.56439209 -0.089188444 -185.48543 0 708600 -185.48543 -185.48543 -0.062577244 0.017178046 -0.12146656 -0.083443215 -185.48543 0 708700 -185.48543 -185.48543 -0.020823455 -0.038433884 -0.021176519 -0.0028599619 -185.48543 0 708800 -185.48543 -185.48543 0.0055477444 0.018348146 -0.0010266354 -0.00067827792 -185.48543 0 708900 -185.48543 -185.48543 0.00081535023 -0.00021978981 0.0031122589 -0.00044641842 -185.48543 0 708989 -185.48543 -185.48543 -0.00090428509 -0.00085728997 -0.00095966109 -0.00089590421 -185.48543 0 Loop time of 7.95998 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.48489082 -185.485431619 -185.485431619 Force two-norm initial, final = 0.322983 8.42453e-06 Force max component initial, final = 0.23221 4.00349e-06 Final line search alpha, max atom move = 1 4.00349e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6904 | 6.6904 | 6.6904 | 0.0 | 84.05 Neigh | 0.42009 | 0.42009 | 0.42009 | 0.0 | 5.28 Comm | 0.21987 | 0.21987 | 0.21987 | 0.0 | 2.76 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.02 Other | | 0.6282 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708989 -185.51845 -185.51845 -11.223504 54.920765 -30.902419 -57.688858 -185.51845 0 709000 -185.51893 -185.51893 4.8445558 1.4582291 3.3012323 9.7742062 -185.51893 0 709100 -185.51905 -185.51905 1.972613 2.7171815 3.3074643 -0.10680677 -185.51905 0 709200 -185.51906 -185.51906 0.92802107 1.9112655 1.7866837 -0.91388597 -185.51906 0 709300 -185.51907 -185.51907 0.57030254 0.82701308 0.71609472 0.16779983 -185.51907 0 709400 -185.51907 -185.51907 0.048709689 0.036580976 0.10848429 0.0010638025 -185.51907 0 709500 -185.51907 -185.51907 -0.0252806 -0.027973443 -0.018084969 -0.02978339 -185.51907 0 709600 -185.51907 -185.51907 -0.018338268 -0.04941396 -0.0058879354 0.00028709306 -185.51907 0 709700 -185.51907 -185.51907 0.0002563954 0.0037776484 0.0026338375 -0.0056422998 -185.51907 0 709800 -185.51907 -185.51907 0.012285798 0.017091311 0.014302332 0.005463751 -185.51907 0 709900 -185.51907 -185.51907 -0.00013781505 -0.00030921276 0.00011083597 -0.00021506837 -185.51907 0 710000 -185.51907 -185.51907 -4.1610024e-08 -2.5847484e-05 7.4505634e-05 -4.878298e-05 -185.51907 0 710100 -185.51907 -185.51907 -3.1076731e-06 -9.047517e-07 -3.3512062e-06 -5.0670614e-06 -185.51907 0 710200 -185.51907 -185.51907 -5.9670973e-08 -6.6846126e-08 -7.8123163e-08 -3.4043629e-08 -185.51907 0 710269 -185.51907 -185.51907 -2.4800821e-10 -9.0719045e-10 2.0339744e-10 -4.0231615e-11 -185.51907 0 Loop time of 17.6508 on 1 procs for 1280 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.51845 -185.5190687 -185.5190687 Force two-norm initial, final = 0.359334 4.73615e-12 Force max component initial, final = 0.240618 3.7822e-12 Final line search alpha, max atom move = 1 3.7822e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.214 | 14.214 | 14.214 | 0.0 | 80.53 Neigh | 1.7044 | 1.7044 | 1.7044 | 0.0 | 9.66 Comm | 0.63419 | 0.63419 | 0.63419 | 0.0 | 3.59 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.00 Modify | 0.0025754 | 0.0025754 | 0.0025754 | 0.0 | 0.01 Other | | 1.096 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 336 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710269 -185.54771 -185.54771 -15.633253 54.443746 -37.125434 -64.218071 -185.54771 0 710300 -185.54822 -185.54822 -0.42709791 -5.4695847 -7.5148574 11.703148 -185.54822 0 710400 -185.5483 -185.5483 -1.404586 -0.58229501 -0.88500388 -2.746459 -185.5483 0 710500 -185.54832 -185.54832 -1.8569347 -1.1549599 -1.2473478 -3.1684966 -185.54832 0 710600 -185.54832 -185.54832 -0.037924072 0.073616487 0.12308546 -0.31047417 -185.54832 0 710700 -185.54832 -185.54832 -0.025364489 -0.1346054 0.11148771 -0.052975772 -185.54832 0 710800 -185.54832 -185.54832 0.052689505 0.029912635 0.092092831 0.036063048 -185.54832 0 710838 -185.54832 -185.54832 0.0016553104 0.0057476233 0.00074018237 -0.0015218745 -185.54832 0 Loop time of 8.72073 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 = -185.547710701 -185.548321563 -185.548321563 Force two-norm initial, final = 0.386036 2.65278e-05 Force max component initial, final = 0.267823 2.39587e-05 Final line search alpha, max atom move = 1 2.39587e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4272 | 6.4272 | 6.4272 | 0.0 | 73.70 Neigh | 1.3602 | 1.3602 | 1.3602 | 0.0 | 15.60 Comm | 0.34853 | 0.34853 | 0.34853 | 0.0 | 4.00 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.01 Other | | 0.5833 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 Neighbor list builds = 326 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710838 -185.56906 -185.56906 -16.880883 48.425521 -39.106308 -59.961862 -185.56906 0 710900 -185.56951 -185.56951 -4.8525575 -2.3640457 -4.8975725 -7.2960543 -185.56951 0 711000 -185.56954 -185.56954 0.19106977 -0.13479414 0.40339437 0.30460909 -185.56954 0 711100 -185.56954 -185.56954 -0.058994649 0.022015003 -0.11321825 -0.085780697 -185.56954 0 711200 -185.56954 -185.56954 0.10869041 0.10172232 0.074087396 0.15026152 -185.56954 0 711300 -185.56954 -185.56954 2.7926725e-05 0.0028388873 0.0029764216 -0.0057315287 -185.56954 0 711400 -185.56954 -185.56954 -8.8423561e-05 0.00051644365 -0.00086815246 8.6438123e-05 -185.56954 0 711500 -185.56954 -185.56954 -1.8759151e-08 5.946086e-08 7.3307678e-08 -1.8904599e-07 -185.56954 0 711512 -185.56954 -185.56954 -2.0975713e-07 2.6597025e-06 2.6056303e-06 -5.8946042e-06 -185.56954 0 Loop time of 8.89206 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.569062543 -185.56953669 -185.56953669 Force two-norm initial, final = 0.361901 2.91178e-08 Force max component initial, final = 0.250038 2.45826e-08 Final line search alpha, max atom move = 1 2.45826e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6179 | 7.6179 | 7.6179 | 0.0 | 85.67 Neigh | 0.39365 | 0.39365 | 0.39365 | 0.0 | 4.43 Comm | 0.13853 | 0.13853 | 0.13853 | 0.0 | 1.56 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.02 Other | | 0.7403 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 711512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711512 -185.57918 -185.57918 -3.0034375 42.394913 -33.47184 -17.933386 -185.57918 0 711600 -185.57928 -185.57928 -0.23194208 -0.610625 0.60462911 -0.68983034 -185.57928 0 711700 -185.57929 -185.57929 -0.102291 -0.11685095 -0.11728947 -0.072732591 -185.57929 0 711800 -185.57929 -185.57929 -0.044187669 -0.094851024 0.037207888 -0.074919871 -185.57929 0 711900 -185.57929 -185.57929 0.0011543902 0.00091103611 0.0045626313 -0.0020104968 -185.57929 0 712000 -185.57929 -185.57929 -6.6643323e-05 -0.00041074183 0.00013822042 7.2591444e-05 -185.57929 0 712100 -185.57929 -185.57929 -1.6201153e-06 -1.5093906e-06 -3.6433679e-07 -2.9866185e-06 -185.57929 0 712200 -185.57929 -185.57929 -4.6924391e-07 -2.9371533e-07 -5.0894543e-07 -6.0507097e-07 -185.57929 0 712300 -185.57929 -185.57929 1.0844403e-08 1.1277304e-08 1.2088511e-08 9.1673948e-09 -185.57929 0 712341 -185.57929 -185.57929 -4.2782786e-09 4.526765e-09 1.0445329e-08 -2.780693e-08 -185.57929 0 Loop time of 10.6031 on 1 procs for 829 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.579183452 -185.579286737 -185.579286737 Force two-norm initial, final = 0.237785 1.26059e-10 Force max component initial, final = 0.176756 1.1594e-10 Final line search alpha, max atom move = 1 1.1594e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4694 | 9.4694 | 9.4694 | 0.0 | 89.31 Neigh | 0.14158 | 0.14158 | 0.14158 | 0.0 | 1.34 Comm | 0.37995 | 0.37995 | 0.37995 | 0.0 | 3.58 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.018012 | 0.018012 | 0.018012 | 0.0 | 0.17 Other | | 0.5938 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 Neighbor list builds = 58 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 : 712341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712341 -185.5747 -185.5747 -6.3678061 26.120698 -37.214051 -8.010065 -185.5747 0 712400 -185.57476 -185.57476 -0.58597512 -1.6637372 0.062000343 -0.15618851 -185.57476 0 712500 -185.57476 -185.57476 -0.04082014 -0.39951313 0.39307586 -0.11602315 -185.57476 0 712600 -185.57477 -185.57477 -0.10035851 -0.09861697 -0.11134059 -0.091117978 -185.57477 0 712700 -185.57477 -185.57477 0.0026936904 0.0099018099 0.0079026958 -0.0097234343 -185.57477 0 712800 -185.57477 -185.57477 -0.0023624123 -0.017718283 -0.0033449545 0.013976 -185.57477 0 712900 -185.57477 -185.57477 -0.0025608387 0.01614632 -0.0012939638 -0.022534873 -185.57477 0 713000 -185.57477 -185.57477 0.0012132456 -0.001148076 -0.00095854006 0.0057463528 -185.57477 0 713100 -185.57477 -185.57477 -0.0010400676 -0.00052731929 -0.0016315903 -0.00096129313 -185.57477 0 713200 -185.57477 -185.57477 4.5247552e-06 0.00012068855 -3.6747861e-05 -7.0366426e-05 -185.57477 0 713300 -185.57477 -185.57477 5.3923051e-05 -6.2253455e-08 7.3779739e-05 8.8051669e-05 -185.57477 0 713400 -185.57477 -185.57477 1.6061121e-08 -1.4633335e-07 -1.2871451e-07 3.2323122e-07 -185.57477 0 713500 -185.57477 -185.57477 2.3446976e-09 -1.5349536e-08 8.672311e-09 1.3711318e-08 -185.57477 0 713555 -185.57477 -185.57477 -3.715373e-10 -2.4495738e-09 -5.2357675e-10 1.8585386e-09 -185.57477 0 Loop time of 15.2986 on 1 procs for 1214 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.574703556 -185.574767023 -185.574767023 Force two-norm initial, final = 0.192654 2.37759e-11 Force max component initial, final = 0.155151 1.02102e-11 Final line search alpha, max atom move = 1 1.02102e-11 Iterations, force evaluations = 1214 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.55 | 13.55 | 13.55 | 0.0 | 88.57 Neigh | 0.16597 | 0.16597 | 0.16597 | 0.0 | 1.08 Comm | 0.4512 | 0.4512 | 0.4512 | 0.0 | 2.95 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.018799 | 0.018799 | 0.018799 | 0.0 | 0.12 Other | | 1.112 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713555 -185.5546 -185.5546 6.8578437 17.69275 -30.610722 33.491503 -185.5546 0 713600 -185.55481 -185.55481 -1.3671345 -1.120794 -1.33581 -1.6447995 -185.55481 0 713700 -185.55482 -185.55482 0.35872016 -0.047163191 0.45699512 0.66632854 -185.55482 0 713800 -185.55482 -185.55482 0.20061336 0.1306528 0.22541087 0.24577639 -185.55482 0 713900 -185.55482 -185.55482 -0.027086658 -0.01060295 -0.040618018 -0.030039007 -185.55482 0 714000 -185.55482 -185.55482 0.0010113565 -0.0029930971 -0.0047864381 0.010813605 -185.55482 0 714100 -185.55482 -185.55482 0.0032913642 0.0036704815 -0.00062238852 0.0068259996 -185.55482 0 714200 -185.55482 -185.55482 0.0013885091 0.014535273 -0.0068157482 -0.0035539975 -185.55482 0 714300 -185.55482 -185.55482 0.00082642495 0.0034661992 -0.00082756773 -0.00015935657 -185.55482 0 714325 -185.55482 -185.55482 -1.2711503e-07 -9.5396802e-06 -2.4268393e-06 1.1585174e-05 -185.55482 0 Loop time of 9.90835 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.554596045 -185.5548204 -185.5548204 Force two-norm initial, final = 0.205036 3.50991e-07 Force max component initial, final = 0.139624 7.11391e-08 Final line search alpha, max atom move = 0.5 3.55695e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7922 | 8.7922 | 8.7922 | 0.0 | 88.74 Neigh | 0.1951 | 0.1951 | 0.1951 | 0.0 | 1.97 Comm | 0.19376 | 0.19376 | 0.19376 | 0.0 | 1.96 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.02205 | 0.02205 | 0.02205 | 0.0 | 0.22 Other | | 0.705 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4697 ave 4697 max 4697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714325 -185.51904 -185.51904 14.048314 2.8811855 -22.352759 61.616516 -185.51904 0 714400 -185.51975 -185.51975 4.8994017 7.6631537 4.7247333 2.3103182 -185.51975 0 714500 -185.51979 -185.51979 0.85065336 3.5277038 1.9211725 -2.8969162 -185.51979 0 714600 -185.5198 -185.5198 -1.5293079 -1.0827534 -1.7714247 -1.7337455 -185.5198 0 714700 -185.5198 -185.5198 0.023717239 0.16359625 -0.19746391 0.10501938 -185.5198 0 714800 -185.51981 -185.51981 0.00022007045 0.00077209501 0.00071475287 -0.00082663654 -185.51981 0 714900 -185.51981 -185.51981 0.0030200204 -0.00028600539 0.0033524677 0.0059935988 -185.51981 0 714962 -185.51981 -185.51981 6.9538143e-06 -2.5682793e-05 8.6373301e-06 3.7906906e-05 -185.51981 0 Loop time of 9.11555 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.519040924 -185.519805074 -185.519805074 Force two-norm initial, final = 0.278182 6.53901e-07 Force max component initial, final = 0.256891 1.58021e-07 Final line search alpha, max atom move = 1 1.58021e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1607 | 7.1607 | 7.1607 | 0.0 | 78.55 Neigh | 1.2228 | 1.2228 | 1.2228 | 0.0 | 13.41 Comm | 0.20749 | 0.20749 | 0.20749 | 0.0 | 2.28 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.01 Other | | 0.523 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 240 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714962 -185.4703 -185.4703 16.649303 -15.846416 -19.607315 85.401639 -185.4703 0 715000 -185.4714 -185.4714 -0.13474754 6.747449 3.4622599 -10.613952 -185.4714 0 715100 -185.47149 -185.47149 2.2936175 5.4961154 5.6103753 -4.2256382 -185.47149 0 715200 -185.47152 -185.47152 -0.2390239 -0.20773046 -0.21282826 -0.296513 -185.47152 0 715300 -185.47152 -185.47152 0.0043656021 0.03645424 -0.10736817 0.084010735 -185.47152 0 715400 -185.47152 -185.47152 0.14419439 0.26523856 0.11620333 0.051141292 -185.47152 0 715500 -185.47152 -185.47152 -0.0077154778 -0.0028769068 0.049424124 -0.069693651 -185.47152 0 715600 -185.47152 -185.47152 0.011099837 0.0060702611 0.0057032938 0.021525957 -185.47152 0 715700 -185.47152 -185.47152 0.0058144215 0.006418557 0.0076664814 0.0033582263 -185.47152 0 715800 -185.47152 -185.47152 0.0052326301 -0.00085411841 0.010723287 0.0058287217 -185.47152 0 715900 -185.47152 -185.47152 0.00064048179 0.0028255057 -0.0006238622 -0.00028019818 -185.47152 0 716000 -185.47152 -185.47152 0.0019484361 0.0029374231 0.0026922508 0.00021563441 -185.47152 0 716005 -185.47152 -185.47152 -0.00042407608 -0.0010462607 -0.00070009212 0.00047412464 -185.47152 0 Loop time of 14.2021 on 1 procs for 1043 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.470301921 -185.471523324 -185.471523324 Force two-norm initial, final = 0.377777 6.71248e-06 Force max component initial, final = 0.356117 4.36402e-06 Final line search alpha, max atom move = 1 4.36402e-06 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.054 | 12.054 | 12.054 | 0.0 | 84.88 Neigh | 0.97512 | 0.97512 | 0.97512 | 0.0 | 6.87 Comm | 0.28546 | 0.28546 | 0.28546 | 0.0 | 2.01 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.04296 | 0.04296 | 0.04296 | 0.0 | 0.30 Other | | 0.8439 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 244 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716005 -185.41135 -185.41135 32.512053 -21.578347 -4.5234412 123.63795 -185.41135 0 716100 -185.41335 -185.41335 1.5068119 2.0916131 2.7058712 -0.27704865 -185.41335 0 716200 -185.4134 -185.4134 2.5005739 6.1210427 6.6722196 -5.2915406 -185.4134 0 716300 -185.41344 -185.41344 -0.24648318 -0.3172051 -0.30883569 -0.11340874 -185.41344 0 716400 -185.41344 -185.41344 0.039511737 0.0053971556 -0.007009403 0.12014746 -185.41344 0 716500 -185.41344 -185.41344 0.014982295 -2.2623015e-05 0.12282398 -0.077854475 -185.41344 0 716600 -185.41344 -185.41344 -0.041349251 0.045566499 -0.0059985644 -0.16361569 -185.41344 0 716700 -185.41344 -185.41344 -0.019780024 -0.028465808 -0.026395408 -0.0044788549 -185.41344 0 716800 -185.41344 -185.41344 -0.0062387768 -0.021777157 -0.0063129446 0.0093737716 -185.41344 0 716900 -185.41344 -185.41344 -0.0018603577 -0.00077746887 0.0012179102 -0.0060215144 -185.41344 0 717000 -185.41344 -185.41344 0.0097864256 0.011333472 0.013648274 0.0043775309 -185.41344 0 717100 -185.41344 -185.41344 -0.016251043 -0.030421186 -0.0093633446 -0.0089685976 -185.41344 0 717137 -185.41344 -185.41344 0.00044048004 -6.0028211e-05 0.0015634865 -0.00018201817 -185.41344 0 Loop time of 15.6985 on 1 procs for 1132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.411351936 -185.413440728 -185.413440728 Force two-norm initial, final = 0.531026 2.37078e-05 Force max component initial, final = 0.515637 6.5224e-06 Final line search alpha, max atom move = 1 6.5224e-06 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.842 | 12.842 | 12.842 | 0.0 | 81.81 Neigh | 1.3207 | 1.3207 | 1.3207 | 0.0 | 8.41 Comm | 0.47894 | 0.47894 | 0.47894 | 0.0 | 3.05 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.063568 | 0.063568 | 0.063568 | 0.0 | 0.40 Other | | 0.9926 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 320 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717137 -185.34711 -185.34711 28.630774 -32.940128 -3.4324809 122.26493 -185.34711 0 717200 -185.34939 -185.34939 -7.2645229 -13.673402 -14.628453 6.5082858 -185.34939 0 717300 -185.34955 -185.34955 -1.7361916 -4.1169303 -1.675046 0.58340143 -185.34955 0 717400 -185.34956 -185.34956 0.28655389 -0.094357325 0.27302274 0.68099626 -185.34956 0 717500 -185.34956 -185.34956 0.62311917 0.60018849 0.58728164 0.68188738 -185.34956 0 717600 -185.34956 -185.34956 0.038035128 0.046191683 0.092580513 -0.024666813 -185.34956 0 717700 -185.34956 -185.34956 0.013080625 0.014025421 0.0097526984 0.015463755 -185.34956 0 717800 -185.34956 -185.34956 0.0034172481 -0.0032369144 0.014247759 -0.00075909994 -185.34956 0 717864 -185.34956 -185.34956 8.9251243e-05 7.8947099e-05 9.7126719e-05 9.1679912e-05 -185.34956 0 Loop time of 10.2539 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.34710963 -185.349563972 -185.349563972 Force two-norm initial, final = 0.536982 1.12629e-06 Force max component initial, final = 0.510067 4.05306e-07 Final line search alpha, max atom move = 1 4.05306e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2026 | 8.2026 | 8.2026 | 0.0 | 80.00 Neigh | 1.0148 | 1.0148 | 1.0148 | 0.0 | 9.90 Comm | 0.35135 | 0.35135 | 0.35135 | 0.0 | 3.43 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.062664 | 0.062664 | 0.062664 | 0.0 | 0.61 Other | | 0.6222 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 249 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717864 -185.28104 -185.28104 23.533765 -45.298082 -7.1496677 123.04905 -185.28104 0 717900 -185.28313 -185.28313 -21.127515 -28.789915 -12.728094 -21.864536 -185.28313 0 718000 -185.28329 -185.28329 4.4159136 8.1372145 5.8987555 -0.78822909 -185.28329 0 718100 -185.28333 -185.28333 2.356521 2.9585846 3.4048403 0.70613802 -185.28333 0 718200 -185.28335 -185.28335 1.1332965 1.4886548 1.5337719 0.37746276 -185.28335 0 718300 -185.28335 -185.28335 0.04159841 -0.59250834 -0.31301421 1.0303178 -185.28335 0 718400 -185.28335 -185.28335 -0.075260356 -0.19958655 -0.16410265 0.13790813 -185.28335 0 718500 -185.28335 -185.28335 0.17879732 0.14660089 0.12090486 0.2688862 -185.28335 0 718600 -185.28335 -185.28335 -0.010940047 -0.056607083 0.018778042 0.0050088996 -185.28335 0 718700 -185.28335 -185.28335 0.049973973 0.0636857 -0.026083885 0.1123201 -185.28335 0 718800 -185.28335 -185.28335 -0.015625703 -0.011109927 -0.045130197 0.0093630143 -185.28335 0 718900 -185.28335 -185.28335 0.0026634143 -0.017893848 0.0018736027 0.024010488 -185.28335 0 719000 -185.28335 -185.28335 0.015103175 0.00055042171 0.037978715 0.0067803882 -185.28335 0 719100 -185.28335 -185.28335 -0.0017967015 0.0010370564 -0.0036843374 -0.0027428235 -185.28335 0 719200 -185.28335 -185.28335 -0.00075694926 -0.0011248107 -0.00021462997 -0.00093140707 -185.28335 0 719289 -185.28335 -185.28335 -3.2360201e-05 -0.00046490454 0.00046568757 -9.7863631e-05 -185.28335 0 Loop time of 20.3631 on 1 procs for 1425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.281037997 -185.283349529 -185.283349529 Force two-norm initial, final = 0.556605 2.84411e-06 Force max component initial, final = 0.513519 1.9438e-06 Final line search alpha, max atom move = 1 1.9438e-06 Iterations, force evaluations = 1425 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.914 | 15.914 | 15.914 | 0.0 | 78.15 Neigh | 2.4071 | 2.4071 | 2.4071 | 0.0 | 11.82 Comm | 0.64218 | 0.64218 | 0.64218 | 0.0 | 3.15 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.039599 | 0.039599 | 0.039599 | 0.0 | 0.19 Other | | 1.359 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 534 Dangerous builds = 463 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719289 -185.26339 -185.26339 6.7907671 3.0640169 -19.876266 37.18455 -185.26339 0 719300 -185.26356 -185.26356 -2.6907875 -1.1702936 -3.3437729 -3.5582959 -185.26356 0 719400 -185.2636 -185.2636 0.31704511 1.9030328 0.48453026 -1.4364277 -185.2636 0 719500 -185.26361 -185.26361 -0.022737354 -0.024827466 -0.038749363 -0.0046352332 -185.26361 0 719600 -185.26361 -185.26361 -0.012202948 -0.0083804885 -0.022901741 -0.0053266139 -185.26361 0 719700 -185.26361 -185.26361 -0.00072292047 -0.0020378467 -0.00029533605 0.00016442129 -185.26361 0 719800 -185.26361 -185.26361 8.6225982e-06 -5.1155264e-07 -4.0262818e-06 3.0405629e-05 -185.26361 0 719900 -185.26361 -185.26361 5.675446e-06 1.1817155e-05 4.466796e-06 7.423869e-07 -185.26361 0 719995 -185.26361 -185.26361 4.4708362e-07 3.7756441e-07 5.2851404e-07 4.3517241e-07 -185.26361 0 Loop time of 9.11955 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.263394024 -185.26360647 -185.26360647 Force two-norm initial, final = 0.178849 3.27276e-09 Force max component initial, final = 0.155218 2.20651e-09 Final line search alpha, max atom move = 1 2.20651e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2533 | 8.2533 | 8.2533 | 0.0 | 90.50 Neigh | 0.22778 | 0.22778 | 0.22778 | 0.0 | 2.50 Comm | 0.19481 | 0.19481 | 0.19481 | 0.0 | 2.14 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.021888 | 0.021888 | 0.021888 | 0.0 | 0.24 Other | | 0.4216 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719995 -185.1939 -185.1939 24.202663 -51.091086 -0.64477966 124.34386 -185.1939 0 720000 -185.19544 -185.19544 -19.07173 -5.0201111 -10.362678 -41.832402 -185.19544 0 720100 -185.19627 -185.19627 -6.2547909 -7.0522371 -6.4310706 -5.2810651 -185.19627 0 720200 -185.19629 -185.19629 0.40111758 0.94598907 -0.021097144 0.27846081 -185.19629 0 720300 -185.19629 -185.19629 -0.01824879 -0.13128662 0.021275495 0.055264756 -185.19629 0 720400 -185.19629 -185.19629 0.32114283 0.070323125 0.55476268 0.3383427 -185.19629 0 720500 -185.19629 -185.19629 -0.0098445749 0.00012906644 -0.029457037 -0.00020575404 -185.19629 0 720600 -185.19629 -185.19629 0.00074848468 0.009231615 -0.0025435457 -0.0044426152 -185.19629 0 720649 -185.19629 -185.19629 0.0087484185 0.01594597 0.0033961016 0.0069031837 -185.19629 0 Loop time of 8.87115 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.193896875 -185.196288823 -185.196288823 Force two-norm initial, final = 0.569962 7.41904e-05 Force max component initial, final = 0.519079 6.66036e-05 Final line search alpha, max atom move = 1 6.66036e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2359 | 7.2359 | 7.2359 | 0.0 | 81.57 Neigh | 0.75866 | 0.75866 | 0.75866 | 0.0 | 8.55 Comm | 0.24344 | 0.24344 | 0.24344 | 0.0 | 2.74 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.01 Other | | 0.6315 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 151 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720649 -185.13237 -185.13237 20.212332 -56.422837 -6.4137435 123.47358 -185.13237 0 720700 -185.13434 -185.13434 2.8697929 -0.051712205 -2.9038402 11.564931 -185.13434 0 720800 -185.13444 -185.13444 0.16434561 -0.4777787 0.87973783 0.091077687 -185.13444 0 720900 -185.13444 -185.13444 -0.094899576 -0.064175286 -0.19251457 -0.028008872 -185.13444 0 721000 -185.13444 -185.13444 -0.033230323 -0.0029266493 -0.042715817 -0.054048502 -185.13444 0 721100 -185.13444 -185.13444 0.010228162 0.024150636 0.0050029555 0.0015308948 -185.13444 0 721200 -185.13444 -185.13444 -0.0002598616 -0.00046578968 -0.0004364823 0.00012268718 -185.13444 0 721281 -185.13444 -185.13444 -0.00019653448 0.00021831672 -0.0010406259 0.00023270577 -185.13444 0 Loop time of 8.70402 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.13237301 -185.134442452 -185.134442452 Force two-norm initial, final = 0.574987 4.7037e-06 Force max component initial, final = 0.515617 4.34621e-06 Final line search alpha, max atom move = 1 4.34621e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8928 | 6.8928 | 6.8928 | 0.0 | 79.19 Neigh | 0.82779 | 0.82779 | 0.82779 | 0.0 | 9.51 Comm | 0.45582 | 0.45582 | 0.45582 | 0.0 | 5.24 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.02 Other | | 0.526 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 172 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 : 721281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721281 -185.07846 -185.07846 19.474312 -53.148869 -3.6826753 115.25448 -185.07846 0 721300 -185.07992 -185.07992 -0.16516803 14.765453 -6.181939 -9.0790183 -185.07992 0 721400 -185.08011 -185.08011 -2.5701579 -3.3635431 -4.5740636 0.22713302 -185.08011 0 721500 -185.08015 -185.08015 -1.8097834 -3.881787 -3.4079088 1.8603456 -185.08015 0 721600 -185.08019 -185.08019 -0.91746784 -1.6941764 -1.8171223 0.75889521 -185.08019 0 721700 -185.0802 -185.0802 0.91073302 0.27358319 1.8424772 0.61613865 -185.0802 0 721800 -185.0802 -185.0802 0.31024796 0.4190676 0.50581397 0.0058622962 -185.0802 0 721900 -185.0802 -185.0802 0.10022861 0.029633964 0.072736505 0.19831536 -185.0802 0 722000 -185.0802 -185.0802 0.00044519612 -0.00053633748 -0.0043677076 0.0062396334 -185.0802 0 722100 -185.0802 -185.0802 -7.4397257e-05 -1.3251156e-05 -7.8545497e-05 -0.00013139512 -185.0802 0 722200 -185.0802 -185.0802 -3.1047891e-06 -3.8935726e-06 -2.5985099e-06 -2.8222848e-06 -185.0802 0 722300 -185.0802 -185.0802 -1.3682405e-07 -2.7754749e-07 -2.2239115e-08 -1.1068553e-07 -185.0802 0 722400 -185.0802 -185.0802 3.1885942e-09 1.4839248e-08 5.0364971e-08 -5.5638436e-08 -185.0802 0 722500 -185.0802 -185.0802 2.3021891e-09 4.6000342e-10 4.9889549e-09 1.4576089e-09 -185.0802 0 722528 -185.0802 -185.0802 1.7473233e-09 3.8313619e-09 2.4120903e-10 1.169399e-09 -185.0802 0 Loop time of 17.8112 on 1 procs for 1247 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.078456817 -185.08019613 -185.08019613 Force two-norm initial, final = 0.536629 1.82663e-11 Force max component initial, final = 0.481399 1.60105e-11 Final line search alpha, max atom move = 1 1.60105e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.157 | 14.157 | 14.157 | 0.0 | 79.48 Neigh | 2.0244 | 2.0244 | 2.0244 | 0.0 | 11.37 Comm | 0.42571 | 0.42571 | 0.42571 | 0.0 | 2.39 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.043178 | 0.043178 | 0.043178 | 0.0 | 0.24 Other | | 1.16 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 480 Dangerous builds = 372 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722528 -185.03342 -185.03342 12.33634 -45.33453 -2.2352862 84.578836 -185.03342 0 722600 -185.03445 -185.03445 0.77875232 0.22984377 0.82265478 1.2837584 -185.03445 0 722700 -185.03448 -185.03448 0.20591123 0.31039131 0.43109475 -0.12375237 -185.03448 0 722800 -185.03448 -185.03448 0.014810481 -0.060046296 0.0099391178 0.09453862 -185.03448 0 722900 -185.03449 -185.03449 0.00037213816 -0.00087131161 -0.00074805622 0.0027357823 -185.03449 0 723000 -185.03449 -185.03449 2.2201609e-05 0.00017754938 -0.00030947102 0.00019852646 -185.03449 0 723078 -185.03449 -185.03449 -1.2786367e-05 -0.00012870358 -3.3085346e-05 0.00012342983 -185.03449 0 Loop time of 7.55332 on 1 procs for 550 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.033417592 -185.034485134 -185.034485134 Force two-norm initial, final = 0.406712 7.64833e-07 Force max component initial, final = 0.353358 5.37893e-07 Final line search alpha, max atom move = 1 5.37893e-07 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2393 | 6.2393 | 6.2393 | 0.0 | 82.60 Neigh | 0.50394 | 0.50394 | 0.50394 | 0.0 | 6.67 Comm | 0.31138 | 0.31138 | 0.31138 | 0.0 | 4.12 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.021535 | 0.021535 | 0.021535 | 0.0 | 0.29 Other | | 0.4769 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 150 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 : 723078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723078 -184.99777 -184.99777 6.8967508 -37.908868 -3.2486294 61.84775 -184.99777 0 723100 -184.99833 -184.99833 0.28098729 -0.59236814 -2.2337839 3.6691139 -184.99833 0 723200 -184.99838 -184.99838 2.5892067 2.55563 6.2120004 -1.0000102 -184.99838 0 723300 -184.99839 -184.99839 -0.13848562 0.051487473 -0.55040997 0.083465626 -184.99839 0 723400 -184.99839 -184.99839 -0.0088399948 -0.010144352 -0.0044868714 -0.011888761 -184.99839 0 723500 -184.99839 -184.99839 2.442386e-06 -0.00011483426 0.0001030985 1.9062915e-05 -184.99839 0 723600 -184.99839 -184.99839 9.181831e-05 0.00015271151 0.00013275011 -1.0006685e-05 -184.99839 0 723604 -184.99839 -184.99839 4.728478e-05 0.00013469674 9.6999555e-05 -8.9841955e-05 -184.99839 0 Loop time of 6.9369 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.997774812 -184.998385887 -184.998385887 Force two-norm initial, final = 0.307929 8.30192e-07 Force max component initial, final = 0.258428 5.62969e-07 Final line search alpha, max atom move = 1 5.62969e-07 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1747 | 6.1747 | 6.1747 | 0.0 | 89.01 Neigh | 0.28057 | 0.28057 | 0.28057 | 0.0 | 4.04 Comm | 0.17035 | 0.17035 | 0.17035 | 0.0 | 2.46 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.02 Other | | 0.31 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723604 -184.97294 -184.97294 8.9710149 -19.891716 -2.4648436 49.269604 -184.97294 0 723700 -184.97327 -184.97327 0.39558734 -0.15803801 0.28705156 1.0577485 -184.97327 0 723800 -184.97327 -184.97327 -0.22887527 -0.23597365 -0.31865514 -0.13199703 -184.97327 0 723900 -184.97327 -184.97327 0.16625565 0.2234164 0.1915941 0.08375646 -184.97327 0 724000 -184.97327 -184.97327 0.0083452376 0.025969929 -0.056326254 0.055392038 -184.97327 0 724100 -184.97327 -184.97327 0.00086759914 -0.00014800631 0.0010102401 0.0017405636 -184.97327 0 724200 -184.97327 -184.97327 0.0017277431 0.0036677253 -0.0021538243 0.0036693283 -184.97327 0 724300 -184.97327 -184.97327 1.1433048e-05 8.5939467e-06 3.436208e-05 -8.6568824e-06 -184.97327 0 724400 -184.97327 -184.97327 7.4316289e-09 -1.9070572e-07 2.1770901e-07 -4.7084065e-09 -184.97327 0 724500 -184.97327 -184.97327 2.7565815e-07 2.670527e-07 2.5928304e-07 3.0063872e-07 -184.97327 0 724600 -184.97327 -184.97327 3.6455903e-08 3.9340022e-08 3.8410341e-08 3.1617347e-08 -184.97327 0 724609 -184.97327 -184.97327 -1.0585997e-07 -1.3198822e-07 -1.2748893e-07 -5.8102748e-08 -184.97327 0 Loop time of 12.847 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 = -184.972937328 -184.973274769 -184.973274769 Force two-norm initial, final = 0.225468 8.25354e-10 Force max component initial, final = 0.20589 5.51658e-10 Final line search alpha, max atom move = 1 5.51658e-10 Iterations, force evaluations = 1005 2009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.016 | 11.016 | 11.016 | 0.0 | 85.75 Neigh | 0.36188 | 0.36188 | 0.36188 | 0.0 | 2.82 Comm | 0.34881 | 0.34881 | 0.34881 | 0.0 | 2.72 Output | 0.020758 | 0.020758 | 0.020758 | 0.0 | 0.16 Modify | 0.002032 | 0.002032 | 0.002032 | 0.0 | 0.02 Other | | 1.098 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 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 : 724609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724609 -184.95954 -184.95954 6.8101304 -10.431552 -0.16360656 31.02555 -184.95954 0 724700 -184.95966 -184.95966 0.69618026 1.1910047 1.5077859 -0.61024987 -184.95966 0 724800 -184.95967 -184.95967 0.14297514 0.6284363 0.087651007 -0.2871619 -184.95967 0 724900 -184.95967 -184.95967 0.23680457 0.28472421 0.33221919 0.093470312 -184.95967 0 725000 -184.95967 -184.95967 -0.25138851 -0.31023736 -0.19358944 -0.25033872 -184.95967 0 725100 -184.95967 -184.95967 -0.0018596125 -0.0081754359 -0.045035692 0.047632291 -184.95967 0 725200 -184.95967 -184.95967 -0.0048674659 -0.0067493149 -0.011715353 0.0038622696 -184.95967 0 725300 -184.95967 -184.95967 -0.00079757653 -0.0018783487 -0.0015169336 0.0010025527 -184.95967 0 725400 -184.95967 -184.95967 -6.9466508e-06 0.00011212008 -9.9749059e-05 -3.3210969e-05 -184.95967 0 725500 -184.95967 -184.95967 9.0986004e-08 1.1835788e-07 4.7125076e-08 1.0747505e-07 -184.95967 0 725512 -184.95967 -184.95967 -3.3865868e-07 -8.7650222e-07 -3.7976905e-07 2.4029524e-07 -184.95967 0 Loop time of 11.6458 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.959540065 -184.959666482 -184.959666482 Force two-norm initial, final = 0.138518 4.22163e-09 Force max component initial, final = 0.129664 3.66357e-09 Final line search alpha, max atom move = 1 3.66357e-09 Iterations, force evaluations = 903 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.175 | 10.175 | 10.175 | 0.0 | 87.37 Neigh | 0.3182 | 0.3182 | 0.3182 | 0.0 | 2.73 Comm | 0.32452 | 0.32452 | 0.32452 | 0.0 | 2.79 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 0.02 Other | | 0.826 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725512 -184.95747 -184.95747 -1.299149 -8.2124967 0.11957145 4.1954784 -184.95747 0 725600 -184.95748 -184.95748 0.0063352762 0.011950373 -0.012520075 0.01957553 -184.95748 0 725700 -184.95748 -184.95748 0.0088317327 0.012970664 -0.0068894589 0.020413993 -184.95748 0 725800 -184.95748 -184.95748 0.013351576 -0.012725733 0.010667154 0.042113306 -184.95748 0 725900 -184.95748 -184.95748 0.0001933536 0.0022478223 -0.0020473438 0.00037958228 -184.95748 0 726000 -184.95748 -184.95748 0.00011331633 7.161885e-05 0.0002035818 6.474833e-05 -184.95748 0 726092 -184.95748 -184.95748 9.4934865e-06 -1.9057606e-06 7.2985081e-05 -4.2598861e-05 -184.95748 0 Loop time of 7.263 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 = -184.957472913 -184.957480171 -184.957480171 Force two-norm initial, final = 0.0389118 3.64206e-07 Force max component initial, final = 0.0343247 3.0504e-07 Final line search alpha, max atom move = 1 3.0504e-07 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4136 | 6.4136 | 6.4136 | 0.0 | 88.30 Neigh | 0.089117 | 0.089117 | 0.089117 | 0.0 | 1.23 Comm | 0.14387 | 0.14387 | 0.14387 | 0.0 | 1.98 Output | 0.020563 | 0.020563 | 0.020563 | 0.0 | 0.28 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.02 Other | | 0.5947 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 726092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726092 -184.96672 -184.96672 4.7979714 15.128774 1.2426078 -1.9774676 -184.96672 0 726100 -184.96675 -184.96675 -0.60157461 -0.91090897 -0.49004228 -0.40377258 -184.96675 0 726200 -184.96675 -184.96675 -0.11873076 -0.81845859 0.41395972 0.048306585 -184.96675 0 726300 -184.96675 -184.96675 -0.012909615 -0.027580652 0.02108989 -0.032238082 -184.96675 0 726400 -184.96675 -184.96675 0.042415326 0.09929651 0.03756138 -0.0096119135 -184.96675 0 726500 -184.96675 -184.96675 0.024968919 -0.017344946 0.05587166 0.036380041 -184.96675 0 726600 -184.96675 -184.96675 0.0001799811 4.7836316e-05 -0.0015139308 0.0020060378 -184.96675 0 726700 -184.96675 -184.96675 1.71832e-05 1.0975175e-05 -5.6274249e-06 4.6201849e-05 -184.96675 0 726798 -184.96675 -184.96675 -1.56244e-08 -2.8839541e-08 -1.6327914e-08 -1.7057456e-09 -184.96675 0 Loop time of 8.90128 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.966723996 -184.966753952 -184.966753952 Force two-norm initial, final = 0.0652121 1.56919e-08 Force max component initial, final = 0.0632313 4.5734e-09 Final line search alpha, max atom move = 0.5 2.2867e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9748 | 7.9748 | 7.9748 | 0.0 | 89.59 Neigh | 0.095263 | 0.095263 | 0.095263 | 0.0 | 1.07 Comm | 0.28569 | 0.28569 | 0.28569 | 0.0 | 3.21 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.02 Other | | 0.5438 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726798 -184.98718 -184.98718 -3.2388756 30.014136 3.7155947 -43.446358 -184.98718 0 726800 -184.98721 -184.98721 -5.7353204 -9.0312023 -3.7627308 -4.412028 -184.98721 0 726900 -184.98741 -184.98741 1.065768 2.1528906 1.8630395 -0.81862623 -184.98741 0 727000 -184.98742 -184.98742 0.79124871 1.5805005 1.7059747 -0.91272906 -184.98742 0 727100 -184.98743 -184.98743 0.19535864 0.36678106 0.32117859 -0.10188374 -184.98743 0 727200 -184.98743 -184.98743 0.12093276 0.03328248 0.35320373 -0.023687924 -184.98743 0 727300 -184.98743 -184.98743 0.24970128 0.22151343 0.2011441 0.32644632 -184.98743 0 727400 -184.98743 -184.98743 0.00022545124 -0.01828028 -0.035176205 0.054132839 -184.98743 0 727500 -184.98743 -184.98743 -0.0045914551 -0.0095014285 -0.0092926726 0.005019736 -184.98743 0 727600 -184.98743 -184.98743 -0.0031624819 -0.0012985153 0.011940587 -0.020129517 -184.98743 0 727700 -184.98743 -184.98743 -0.00010226447 -9.0414747e-06 -0.00023932035 -5.8431579e-05 -184.98743 0 727706 -184.98743 -184.98743 -0.00089812638 -0.00087454363 -0.0015736902 -0.00024614527 -184.98743 0 Loop time of 12.8417 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.987179481 -184.987432738 -184.987432738 Force two-norm initial, final = 0.223269 7.60977e-06 Force max component initial, final = 0.181592 6.57728e-06 Final line search alpha, max atom move = 1 6.57728e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.25 | 10.25 | 10.25 | 0.0 | 79.82 Neigh | 1.5275 | 1.5275 | 1.5275 | 0.0 | 11.89 Comm | 0.33975 | 0.33975 | 0.33975 | 0.0 | 2.65 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0019376 | 0.0019376 | 0.0019376 | 0.0 | 0.02 Other | | 0.7221 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 300 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727706 -185.01878 -185.01878 -9.1961403 24.691411 -0.32141686 -51.958415 -185.01878 0 727800 -185.01925 -185.01925 1.1073266 1.3952201 1.9822721 -0.055512283 -185.01925 0 727900 -185.01927 -185.01927 -1.5015902 -0.90075275 -1.6280885 -1.9759294 -185.01927 0 728000 -185.01928 -185.01928 0.13997099 0.12945767 0.54824214 -0.25778682 -185.01928 0 728100 -185.01928 -185.01928 0.028046483 -0.071915962 0.17107722 -0.015021815 -185.01928 0 728200 -185.01928 -185.01928 -0.31277496 -0.34156717 -0.26509045 -0.33166726 -185.01928 0 728300 -185.01928 -185.01928 0.0036767262 0.0032762615 0.0034085067 0.0043454105 -185.01928 0 728400 -185.01928 -185.01928 -0.0073614642 -0.0044882593 -0.0070763646 -0.010519769 -185.01928 0 728485 -185.01928 -185.01928 -8.4047128e-06 -9.4955608e-05 -8.7551079e-05 0.00015729255 -185.01928 0 Loop time of 10.5105 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.018782405 -185.019276227 -185.019276227 Force two-norm initial, final = 0.24476 8.65426e-07 Force max component initial, final = 0.217155 6.57407e-07 Final line search alpha, max atom move = 1 6.57407e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7793 | 8.7793 | 8.7793 | 0.0 | 83.53 Neigh | 0.88322 | 0.88322 | 0.88322 | 0.0 | 8.40 Comm | 0.26174 | 0.26174 | 0.26174 | 0.0 | 2.49 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.01 Other | | 0.5844 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 151 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 : 728485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728485 -185.06064 -185.06064 -2.5815464 39.929556 12.911237 -60.585432 -185.06064 0 728500 -185.06124 -185.06124 -1.3550042 -4.58755 -0.31164239 0.83417987 -185.06124 0 728600 -185.06138 -185.06138 -1.0857152 -1.50283 -1.5986693 -0.15564635 -185.06138 0 728700 -185.06138 -185.06138 -0.12731227 -0.1821607 0.33237999 -0.5321561 -185.06138 0 728800 -185.06138 -185.06138 0.0081851629 0.007675236 0.021582979 -0.0047027268 -185.06138 0 728900 -185.06138 -185.06138 -0.0040482338 0.0350847 -0.011524561 -0.035704841 -185.06138 0 728939 -185.06138 -185.06138 0.0019549569 0.0019171438 0.0015122144 0.0024355125 -185.06138 0 Loop time of 6.1963 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.060637767 -185.061379339 -185.061379339 Force two-norm initial, final = 0.313243 2.01942e-05 Force max component initial, final = 0.25316 1.01785e-05 Final line search alpha, max atom move = 1 1.01785e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2854 | 5.2854 | 5.2854 | 0.0 | 85.30 Neigh | 0.37159 | 0.37159 | 0.37159 | 0.0 | 6.00 Comm | 0.18904 | 0.18904 | 0.18904 | 0.0 | 3.05 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.01 Other | | 0.3492 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728939 -185.11062 -185.11062 -13.223967 40.41418 9.9774027 -90.063484 -185.11062 0 729000 -185.1118 -185.1118 -1.5813842 -2.2743749 -1.2318003 -1.2379773 -185.1118 0 729100 -185.11187 -185.11187 1.0189693 1.313566 2.3077076 -0.56436559 -185.11187 0 729200 -185.11189 -185.11189 0.21421015 0.40954947 0.3845992 -0.15151822 -185.11189 0 729300 -185.11189 -185.11189 0.0033204166 0.0020084911 -0.053726793 0.061679551 -185.11189 0 729400 -185.11189 -185.11189 0.035051911 0.044728406 0.054773895 0.0056534315 -185.11189 0 729500 -185.11189 -185.11189 0.057708225 0.08541789 0.079117593 0.0085891903 -185.11189 0 729600 -185.11189 -185.11189 0.040751653 0.061159332 0.060496683 0.00059894544 -185.11189 0 729700 -185.11189 -185.11189 -0.067345177 -0.10438839 0.039667455 -0.1373146 -185.11189 0 729800 -185.11189 -185.11189 0.018910429 0.030338945 0.026033654 0.0003586872 -185.11189 0 729900 -185.11189 -185.11189 -4.4664202e-07 -4.1985043e-05 6.3028187e-05 -2.238307e-05 -185.11189 0 730000 -185.11189 -185.11189 4.756899e-07 8.1969772e-07 1.3391427e-07 4.734577e-07 -185.11189 0 730100 -185.11189 -185.11189 2.4013854e-08 2.7622712e-08 2.3727924e-08 2.0690926e-08 -185.11189 0 730200 -185.11189 -185.11189 6.9613421e-10 2.2175619e-09 -2.9758272e-10 1.6842348e-10 -185.11189 0 730229 -185.11189 -185.11189 2.4099632e-10 -8.7491752e-12 2.9506678e-10 4.3667136e-10 -185.11189 0 Loop time of 17.2735 on 1 procs for 1290 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.110618146 -185.111888866 -185.111888866 Force two-norm initial, final = 0.420692 2.83555e-12 Force max component initial, final = 0.376313 1.82483e-12 Final line search alpha, max atom move = 1 1.82483e-12 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.918 | 14.918 | 14.918 | 0.0 | 86.36 Neigh | 0.99189 | 0.99189 | 0.99189 | 0.0 | 5.74 Comm | 0.36229 | 0.36229 | 0.36229 | 0.0 | 2.10 Output | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.00 Modify | 0.0026662 | 0.0026662 | 0.0026662 | 0.0 | 0.02 Other | | 0.9982 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 248 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730229 -185.16832 -185.16832 -25.806301 41.276972 6.5501227 -125.246 -185.16832 0 730300 -185.17024 -185.17024 0.4122462 0.7439333 0.62057652 -0.12777121 -185.17024 0 730400 -185.17035 -185.17035 -0.093934398 0.49380285 0.99599655 -1.7716026 -185.17035 0 730500 -185.17036 -185.17036 0.03717223 0.014934457 0.15105877 -0.054476535 -185.17036 0 730600 -185.17036 -185.17036 0.0074771624 0.0075684016 -0.041287022 0.056150108 -185.17036 0 730700 -185.17036 -185.17036 0.0018138314 0.0093199341 -0.01057033 0.0066918906 -185.17036 0 730800 -185.17036 -185.17036 0.0027894063 0.0048469371 -9.087458e-05 0.0036121565 -185.17036 0 730900 -185.17036 -185.17036 0.0015510768 -0.0006205842 -0.00056521161 0.0058390262 -185.17036 0 731000 -185.17036 -185.17036 0.0014454902 0.00074849393 0.00091506348 0.0026729133 -185.17036 0 731100 -185.17036 -185.17036 1.6754008e-05 -1.0032508e-05 3.0199457e-05 3.0095074e-05 -185.17036 0 731200 -185.17036 -185.17036 -4.7187064e-06 -5.9066116e-07 -7.2505895e-06 -6.3148684e-06 -185.17036 0 731291 -185.17036 -185.17036 -5.990916e-10 3.2527338e-10 1.2912948e-07 -1.3125203e-07 -185.17036 0 Loop time of 14.2819 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.168320476 -185.170357565 -185.170357565 Force two-norm initial, final = 0.55795 4.77531e-09 Force max component initial, final = 0.523232 1.40547e-09 Final line search alpha, max atom move = 0.5 7.02733e-10 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.206 | 12.206 | 12.206 | 0.0 | 85.46 Neigh | 0.72741 | 0.72741 | 0.72741 | 0.0 | 5.09 Comm | 0.5367 | 0.5367 | 0.5367 | 0.0 | 3.76 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0021555 | 0.0021555 | 0.0021555 | 0.0 | 0.02 Other | | 0.8097 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 205 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 : 731291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731291 -185.23239 -185.23239 -31.690138 37.417654 3.1384459 -135.62651 -185.23239 0 731300 -185.23391 -185.23391 -24.502735 -19.10289 -30.788774 -23.616539 -185.23391 0 731400 -185.23472 -185.23472 -9.6396278 -9.1469078 -5.5739558 -14.19802 -185.23472 0 731500 -185.2348 -185.2348 -3.7236266 -2.1575696 -2.865148 -6.1481623 -185.2348 0 731600 -185.23483 -185.23483 -1.5017038 -1.0946229 -0.80626205 -2.6042264 -185.23483 0 731700 -185.23484 -185.23484 -0.075225076 -0.29481702 0.36928181 -0.30014002 -185.23484 0 731800 -185.23484 -185.23484 0.11756036 0.63514444 -0.14229501 -0.14016835 -185.23484 0 731900 -185.23484 -185.23484 0.093072582 0.088238784 0.12090929 0.070069675 -185.23484 0 732000 -185.23484 -185.23484 -0.0087924574 -0.084468035 0.077526199 -0.019435536 -185.23484 0 732100 -185.23484 -185.23484 -0.1658983 -0.0043358766 -0.30820514 -0.1851539 -185.23484 0 732200 -185.23484 -185.23484 -0.005854772 -0.0068173031 -0.018309867 0.0075628544 -185.23484 0 732300 -185.23484 -185.23484 -2.4582845e-06 5.8921201e-06 -3.2482756e-05 1.9215783e-05 -185.23484 0 732400 -185.23484 -185.23484 -3.3113566e-05 -4.2532877e-05 -4.0505433e-05 -1.6302388e-05 -185.23484 0 732500 -185.23484 -185.23484 2.40405e-06 4.9923711e-06 5.5162816e-06 -3.2965027e-06 -185.23484 0 732600 -185.23484 -185.23484 -1.7077461e-08 -5.1029463e-07 -4.2207849e-07 8.8114074e-07 -185.23484 0 732700 -185.23484 -185.23484 -3.1027214e-07 7.2045808e-08 -5.1762968e-08 -9.5109925e-07 -185.23484 0 732752 -185.23484 -185.23484 -1.9232998e-07 2.9477574e-08 1.4005705e-07 -7.4652458e-07 -185.23484 0 Loop time of 20.6898 on 1 procs for 1461 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.232385963 -185.234837629 -185.234837629 Force two-norm initial, final = 0.594979 3.32399e-09 Force max component initial, final = 0.566442 3.11836e-09 Final line search alpha, max atom move = 1 3.11836e-09 Iterations, force evaluations = 1461 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.793 | 16.793 | 16.793 | 0.0 | 81.17 Neigh | 1.9421 | 1.9421 | 1.9421 | 0.0 | 9.39 Comm | 0.43779 | 0.43779 | 0.43779 | 0.0 | 2.12 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.00 Modify | 0.0029829 | 0.0029829 | 0.0029829 | 0.0 | 0.01 Other | | 1.513 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 501 Dangerous builds = 406 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732752 -185.30042 -185.30042 -34.889789 33.32408 -0.1447521 -137.8487 -185.30042 0 732800 -185.30288 -185.30288 -13.63983 0.24860662 -15.669794 -25.498303 -185.30288 0 732900 -185.30305 -185.30305 1.9847593 0.62165999 0.70539274 4.6272252 -185.30305 0 733000 -185.30309 -185.30309 1.6512381 -0.32763277 -0.2113639 5.4927111 -185.30309 0 733100 -185.3031 -185.3031 0.42102393 0.13561936 -0.017777594 1.14523 -185.3031 0 733200 -185.3031 -185.3031 0.09521708 0.13607661 0.066149299 0.083425332 -185.3031 0 733300 -185.3031 -185.3031 0.0088227638 -0.048014662 0.044192265 0.030290689 -185.3031 0 733400 -185.3031 -185.3031 -0.028525855 0.014014129 -0.045146661 -0.054445032 -185.3031 0 733500 -185.3031 -185.3031 -0.012734739 -0.036494818 -0.041334751 0.039625351 -185.3031 0 733600 -185.3031 -185.3031 0.021134011 0.040733005 0.12418517 -0.10151614 -185.3031 0 733700 -185.3031 -185.3031 -0.022634608 -0.002344644 -0.014326249 -0.051232932 -185.3031 0 733800 -185.3031 -185.3031 -0.040736433 0.033579031 -0.074700567 -0.081087764 -185.3031 0 733900 -185.3031 -185.3031 0.0029639486 0.0080019608 -0.0035793269 0.0044692119 -185.3031 0 734000 -185.3031 -185.3031 5.2237218e-05 6.9027127e-05 0.00011867203 -3.09875e-05 -185.3031 0 734100 -185.3031 -185.3031 -3.3418197e-08 8.1731613e-08 1.1771494e-07 -2.9970114e-07 -185.3031 0 734200 -185.3031 -185.3031 -6.5205151e-09 -8.0326297e-09 -1.0451969e-08 -1.076947e-09 -185.3031 0 734242 -185.3031 -185.3031 -9.5005565e-09 -2.2716531e-08 8.7402141e-09 -1.4525353e-08 -185.3031 0 Loop time of 21.143 on 1 procs for 1490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.300418359 -185.303099365 -185.303099365 Force two-norm initial, final = 0.600036 1.19502e-10 Force max component initial, final = 0.575535 9.47873e-11 Final line search alpha, max atom move = 1 9.47873e-11 Iterations, force evaluations = 1490 2980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.296 | 17.296 | 17.296 | 0.0 | 81.81 Neigh | 2.1287 | 2.1287 | 2.1287 | 0.0 | 10.07 Comm | 0.4308 | 0.4308 | 0.4308 | 0.0 | 2.04 Output | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.00 Modify | 0.0031264 | 0.0031264 | 0.0031264 | 0.0 | 0.01 Other | | 1.284 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22449 ave 22449 max 22449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22449 Ave neighs/atom = 193.526 Neighbor list builds = 491 Dangerous builds = 417 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734242 -185.36893 -185.36893 -32.763848 36.536147 4.3081878 -139.13588 -185.36893 0 734300 -185.37151 -185.37151 -13.253707 -15.449363 -3.9456517 -20.366105 -185.37151 0 734400 -185.37164 -185.37164 0.68562183 0.30845336 1.7814744 -0.033062276 -185.37164 0 734500 -185.37165 -185.37165 0.068295352 0.090134189 -0.053384825 0.16813669 -185.37165 0 734600 -185.37165 -185.37165 0.011175601 0.0095581037 0.019712119 0.0042565796 -185.37165 0 734700 -185.37165 -185.37165 0.0013873053 0.0017080652 -0.00088804538 0.0033418962 -185.37165 0 734800 -185.37165 -185.37165 -0.00019047937 0.0021212736 -0.0030669667 0.00037425501 -185.37165 0 734900 -185.37165 -185.37165 -5.482251e-05 -5.412226e-05 -5.3426583e-05 -5.6918686e-05 -185.37165 0 734947 -185.37165 -185.37165 1.809468e-08 7.500653e-07 -2.6284125e-07 -4.3294001e-07 -185.37165 0 Loop time of 9.87976 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.36893014 -185.371647077 -185.371647077 Force two-norm initial, final = 0.608372 1.83039e-07 Force max component initial, final = 0.580698 3.87655e-08 Final line search alpha, max atom move = 1 3.87655e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2433 | 8.2433 | 8.2433 | 0.0 | 83.44 Neigh | 0.73766 | 0.73766 | 0.73766 | 0.0 | 7.47 Comm | 0.26152 | 0.26152 | 0.26152 | 0.0 | 2.65 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.01 Other | | 0.6356 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 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 : 734947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734947 -185.43424 -185.43424 -25.368535 32.208375 9.2471181 -117.5611 -185.43424 0 735000 -185.4363 -185.4363 0.16458251 -2.7317308 0.28154366 2.9439347 -185.4363 0 735100 -185.43645 -185.43645 -3.8107909 -2.3015465 -1.3137074 -7.8171187 -185.43645 0 735200 -185.43647 -185.43647 -2.2044653 -1.2979941 -1.6475933 -3.6678085 -185.43647 0 735300 -185.43648 -185.43648 0.56947333 0.64606324 1.2105184 -0.14816163 -185.43648 0 735400 -185.43648 -185.43648 -0.3510569 -0.47015228 -0.043688062 -0.53933036 -185.43648 0 735500 -185.43648 -185.43648 -0.059869627 -0.093153074 0.14274157 -0.22919738 -185.43648 0 735600 -185.43648 -185.43648 0.038065499 -0.011167707 0.17370614 -0.048341937 -185.43648 0 735700 -185.43648 -185.43648 -8.3302372e-05 -0.00026572909 -0.0004084948 0.00042431678 -185.43648 0 735800 -185.43648 -185.43648 9.8152791e-05 0.0013229149 -0.0011031482 7.4691724e-05 -185.43648 0 735825 -185.43648 -185.43648 -0.0013929984 -0.00021001885 -0.0024062118 -0.0015627646 -185.43648 0 Loop time of 13.0536 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 = -185.434237777 -185.436481303 -185.436481303 Force two-norm initial, final = 0.517963 1.20425e-05 Force max component initial, final = 0.490495 1.00371e-05 Final line search alpha, max atom move = 1 1.00371e-05 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.212 | 10.212 | 10.212 | 0.0 | 78.23 Neigh | 1.624 | 1.624 | 1.624 | 0.0 | 12.44 Comm | 0.41087 | 0.41087 | 0.41087 | 0.0 | 3.15 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.01 Other | | 0.8043 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 410 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735825 -185.49208 -185.49208 -18.818656 23.427471 19.379479 -99.262917 -185.49208 0 735900 -185.49367 -185.49367 1.846106 0.98440306 6.2089813 -1.6550663 -185.49367 0 736000 -185.49372 -185.49372 -2.1076479 -1.0037002 0.84717727 -6.1664209 -185.49372 0 736100 -185.49376 -185.49376 -1.0936714 -0.63440969 0.16580388 -2.8124084 -185.49376 0 736200 -185.49376 -185.49376 0.29559409 0.54996587 0.451738 -0.1149216 -185.49376 0 736300 -185.49376 -185.49376 0.069513854 0.41652746 0.14772997 -0.35571587 -185.49376 0 736400 -185.49377 -185.49377 -0.37729649 -0.37995262 -0.34478715 -0.40714971 -185.49377 0 736500 -185.49377 -185.49377 0.047647423 -0.0632724 -0.075467221 0.28168189 -185.49377 0 736600 -185.49377 -185.49377 0.0099386589 0.070872893 -0.04456049 0.0035035742 -185.49377 0 736700 -185.49377 -185.49377 0.00018084063 -0.00075117102 0.001274974 1.8718926e-05 -185.49377 0 736800 -185.49377 -185.49377 0.0015916469 0.0013973303 0.0023492486 0.0010283617 -185.49377 0 736835 -185.49377 -185.49377 -0.00056697885 6.3485769e-05 9.6187564e-05 -0.0018606099 -185.49377 0 Loop time of 15.0642 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.492078409 -185.493765649 -185.493765649 Force two-norm initial, final = 0.44018 7.80371e-06 Force max component initial, final = 0.414048 7.76277e-06 Final line search alpha, max atom move = 1 7.76277e-06 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.333 | 11.333 | 11.333 | 0.0 | 75.23 Neigh | 2.0736 | 2.0736 | 2.0736 | 0.0 | 13.77 Comm | 0.69222 | 0.69222 | 0.69222 | 0.0 | 4.60 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.022475 | 0.022475 | 0.022475 | 0.0 | 0.15 Other | | 0.9427 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 485 Dangerous builds = 412 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736835 -185.53897 -185.53897 -17.339065 5.9639853 22.056601 -80.037782 -185.53897 0 736900 -185.54002 -185.54002 -5.5219861 -3.9514508 -12.468062 -0.14644503 -185.54002 0 737000 -185.54007 -185.54007 -1.8003198 -2.9918543 -2.3565204 -0.052584679 -185.54007 0 737100 -185.54008 -185.54008 -0.38597437 -0.84655846 -0.78038447 0.46901982 -185.54008 0 737200 -185.54008 -185.54008 -0.16484235 -0.18052792 -0.25443847 -0.059560671 -185.54008 0 737300 -185.54008 -185.54008 0.14541658 0.31470019 0.1397436 -0.018194045 -185.54008 0 737400 -185.54008 -185.54008 -0.067259394 -0.097836895 -0.013354709 -0.090586578 -185.54008 0 737500 -185.54008 -185.54008 0.0065444705 -0.0084861518 -0.0043794488 0.032499012 -185.54008 0 737600 -185.54008 -185.54008 -0.0060147283 -0.049825297 0.012096669 0.019684444 -185.54008 0 737700 -185.54008 -185.54008 -0.00022923555 0.0015737844 -0.0020587389 -0.00020275215 -185.54008 0 737800 -185.54008 -185.54008 -8.2997786e-06 -3.7482664e-05 5.4119765e-05 -4.1536438e-05 -185.54008 0 737900 -185.54008 -185.54008 -9.6744913e-07 1.6829925e-07 -2.1713327e-06 -8.9931396e-07 -185.54008 0 737973 -185.54008 -185.54008 -2.1467096e-08 -1.5029544e-07 1.5002883e-07 -6.4134677e-08 -185.54008 0 Loop time of 15.6672 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.538966503 -185.540079775 -185.540079775 Force two-norm initial, final = 0.352989 9.40625e-10 Force max component initial, final = 0.333795 6.26655e-10 Final line search alpha, max atom move = 1 6.26655e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.807 | 12.807 | 12.807 | 0.0 | 81.74 Neigh | 1.5104 | 1.5104 | 1.5104 | 0.0 | 9.64 Comm | 0.28893 | 0.28893 | 0.28893 | 0.0 | 1.84 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.022686 | 0.022686 | 0.022686 | 0.0 | 0.14 Other | | 1.038 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 292 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737973 -185.57246 -185.57246 -9.1452871 -8.4416248 35.898355 -54.892592 -185.57246 0 738000 -185.57294 -185.57294 -4.4000606 -10.052412 -8.6162821 5.4685124 -185.57294 0 738100 -185.573 -185.573 -0.36783262 -0.35784742 -0.30855534 -0.43709509 -185.573 0 738200 -185.573 -185.573 -0.31559445 -0.54809468 -0.33154921 -0.067139477 -185.573 0 738300 -185.57301 -185.57301 0.10022936 0.0022037132 0.13294573 0.16553863 -185.57301 0 738400 -185.57301 -185.57301 0.012547271 0.0058845999 0.01365548 0.018101732 -185.57301 0 738500 -185.57301 -185.57301 5.2824774e-05 0.00022233721 -5.4644628e-05 -9.2182575e-06 -185.57301 0 738518 -185.57301 -185.57301 5.9570776e-06 -7.1908888e-05 5.1659502e-06 8.4614171e-05 -185.57301 0 Loop time of 7.44697 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.572459374 -185.573005227 -185.573005227 Force two-norm initial, final = 0.27928 6.35233e-07 Force max component initial, final = 0.228892 3.52878e-07 Final line search alpha, max atom move = 1 3.52878e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1346 | 6.1346 | 6.1346 | 0.0 | 82.38 Neigh | 0.53776 | 0.53776 | 0.53776 | 0.0 | 7.22 Comm | 0.207 | 0.207 | 0.207 | 0.0 | 2.78 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.01 Other | | 0.5663 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 124 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738518 -185.59015 -185.59015 -6.042126 -23.067194 33.609312 -28.668496 -185.59015 0 738600 -185.59032 -185.59032 -0.42242578 -0.45745238 -0.47418721 -0.33563774 -185.59032 0 738700 -185.59032 -185.59032 -0.03970818 -0.20562548 -0.082251304 0.16875224 -185.59032 0 738800 -185.59032 -185.59032 -0.037324314 -0.017582238 0.11355819 -0.20794889 -185.59032 0 738900 -185.59032 -185.59032 -0.0033645228 0.022344368 -0.27109398 0.23865604 -185.59032 0 739000 -185.59032 -185.59032 -0.0064640157 -0.0058314714 -0.010497338 -0.0030632377 -185.59032 0 739100 -185.59032 -185.59032 0.00068519785 6.8078509e-05 0.0010281743 0.0009593407 -185.59032 0 739200 -185.59032 -185.59032 -0.00020182682 -0.00016800894 -0.00012713513 -0.0003103364 -185.59032 0 739300 -185.59032 -185.59032 -8.2407531e-06 -2.67528e-05 2.5453063e-06 -5.1476555e-07 -185.59032 0 739308 -185.59032 -185.59032 -8.6271371e-07 -2.2449768e-06 -3.1444651e-07 -2.8717808e-08 -185.59032 0 Loop time of 10.2068 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.59014939 -185.590321334 -185.590321334 Force two-norm initial, final = 0.20913 1.18734e-08 Force max component initial, final = 0.140133 9.36112e-09 Final line search alpha, max atom move = 1 9.36112e-09 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9325 | 8.9325 | 8.9325 | 0.0 | 87.51 Neigh | 0.26478 | 0.26478 | 0.26478 | 0.0 | 2.59 Comm | 0.37034 | 0.37034 | 0.37034 | 0.0 | 3.63 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.022042 | 0.022042 | 0.022042 | 0.0 | 0.22 Other | | 0.6169 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 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 : 739308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739308 -185.59204 -185.59204 -0.79941661 -36.995659 36.944543 -2.3471333 -185.59204 0 739400 -185.59209 -185.59209 -0.15806811 -0.080683476 -0.5966618 0.20314096 -185.59209 0 739500 -185.59209 -185.59209 -0.075546371 -0.14863628 0.018408667 -0.096411499 -185.59209 0 739600 -185.59209 -185.59209 -0.012616627 -0.01603327 0.019366828 -0.041183441 -185.59209 0 739700 -185.59209 -185.59209 -0.00015669171 0.001609773 -0.00049550227 -0.0015843458 -185.59209 0 739800 -185.59209 -185.59209 0.00033239321 0.00027274967 0.00020552058 0.00051890938 -185.59209 0 739806 -185.59209 -185.59209 2.283149e-06 1.4713051e-05 1.0126082e-05 -1.7989687e-05 -185.59209 0 Loop time of 6.27054 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.592042016 -185.592088389 -185.592088389 Force two-norm initial, final = 0.218286 5.5188e-07 Force max component initial, final = 0.154244 1.24874e-07 Final line search alpha, max atom move = 0.5 6.24372e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5642 | 5.5642 | 5.5642 | 0.0 | 88.74 Neigh | 0.046959 | 0.046959 | 0.046959 | 0.0 | 0.75 Comm | 0.17258 | 0.17258 | 0.17258 | 0.0 | 2.75 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.02 Other | | 0.4856 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 739806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739806 -185.5802 -185.5802 -0.25097737 -56.147616 38.708457 16.686227 -185.5802 0 739900 -185.58033 -185.58033 -0.64035541 0.75517665 -0.52997456 -2.1462683 -185.58033 0 740000 -185.58033 -185.58033 0.027345763 -0.011041099 -0.10267127 0.19574966 -185.58033 0 740100 -185.58033 -185.58033 -0.0059145344 0.016660701 0.07519801 -0.10960231 -185.58033 0 740200 -185.58033 -185.58033 -0.01685496 -0.010693631 -0.030177337 -0.0096939111 -185.58033 0 740300 -185.58033 -185.58033 -0.0019993925 -0.0032419332 0.0035061522 -0.0062623965 -185.58033 0 740400 -185.58033 -185.58033 -5.2380145e-06 -6.5276151e-06 -4.7891608e-06 -4.3972676e-06 -185.58033 0 740500 -185.58033 -185.58033 -1.23558e-06 -1.5082209e-06 -1.3528753e-06 -8.4564374e-07 -185.58033 0 740600 -185.58033 -185.58033 -1.3085532e-09 -3.1530615e-08 6.4197433e-08 -3.6592478e-08 -185.58033 0 740676 -185.58033 -185.58033 -3.3423684e-10 1.5503411e-10 -4.9427277e-10 -6.6347184e-10 -185.58033 0 Loop time of 11.1056 on 1 procs for 870 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 = -185.580201405 -185.580327791 -185.580327791 Force two-norm initial, final = 0.293199 5.73271e-12 Force max component initial, final = 0.234091 2.76594e-12 Final line search alpha, max atom move = 1 2.76594e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8926 | 9.8926 | 9.8926 | 0.0 | 89.08 Neigh | 0.20751 | 0.20751 | 0.20751 | 0.0 | 1.87 Comm | 0.27948 | 0.27948 | 0.27948 | 0.0 | 2.52 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.02 Other | | 0.7239 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740676 -185.55808 -185.55808 3.2268364 -63.648044 38.800445 34.528108 -185.55808 0 740700 -185.55835 -185.55835 -2.1531434 -1.6945401 -4.1077659 -0.65712401 -185.55835 0 740800 -185.55838 -185.55838 -1.3214104 -1.2293044 -1.0105233 -1.7244035 -185.55838 0 740900 -185.55839 -185.55839 -0.077762187 -0.11604775 -0.095893083 -0.021345729 -185.55839 0 741000 -185.55839 -185.55839 0.0268365 0.04840041 0.014541178 0.017567913 -185.55839 0 741002 -185.55839 -185.55839 0.00084283785 -0.0024222807 0.00098233826 0.003968456 -185.55839 0 Loop time of 4.59754 on 1 procs for 326 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 = -185.558078458 -185.558387543 -185.558387543 Force two-norm initial, final = 0.343912 3.5648e-05 Force max component initial, final = 0.265362 1.65434e-05 Final line search alpha, max atom move = 1 1.65434e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0348 | 4.0348 | 4.0348 | 0.0 | 87.76 Neigh | 0.17535 | 0.17535 | 0.17535 | 0.0 | 3.81 Comm | 0.12561 | 0.12561 | 0.12561 | 0.0 | 2.73 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.02 Other | | 0.2609 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741002 -185.52941 -185.52941 9.612155 -58.670511 37.195732 50.311245 -185.52941 0 741100 -185.5299 -185.5299 1.5167329 1.4384684 1.4492695 1.6624608 -185.5299 0 741200 -185.5299 -185.5299 -0.0092539454 -0.25045435 -0.099838017 0.32253053 -185.5299 0 741300 -185.5299 -185.5299 -0.03501466 -0.071582058 -0.081771741 0.04830982 -185.5299 0 741400 -185.5299 -185.5299 0.00027798051 -0.0060323187 0.0061740257 0.00069223457 -185.5299 0 741500 -185.5299 -185.5299 -0.00010397879 -0.00014176312 -0.00013175478 -3.8418475e-05 -185.5299 0 741600 -185.5299 -185.5299 -5.9746282e-07 9.3642645e-07 -1.2989992e-06 -1.4298157e-06 -185.5299 0 741700 -185.5299 -185.5299 -3.3687003e-10 -7.2376249e-09 4.6395511e-09 1.5874637e-09 -185.5299 0 741784 -185.5299 -185.5299 -8.4092677e-09 -4.4975965e-09 -1.5152457e-08 -5.5777494e-09 -185.5299 0 Loop time of 10.1848 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 = -185.529410517 -185.529900771 -185.529900771 Force two-norm initial, final = 0.359954 7.3015e-11 Force max component initial, final = 0.244617 6.3166e-11 Final line search alpha, max atom move = 1 6.3166e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7631 | 8.7631 | 8.7631 | 0.0 | 86.04 Neigh | 0.41094 | 0.41094 | 0.41094 | 0.0 | 4.03 Comm | 0.21977 | 0.21977 | 0.21977 | 0.0 | 2.16 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0016103 | 0.0016103 | 0.0016103 | 0.0 | 0.02 Other | | 0.7891 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741784 -185.49757 -185.49757 10.979603 -56.903606 33.987632 55.854783 -185.49757 0 741800 -185.49802 -185.49802 -7.552799 -10.351343 -6.1901835 -6.1168703 -185.49802 0 741900 -185.49812 -185.49812 -0.98759721 -1.9865154 -1.5170385 0.54076222 -185.49812 0 742000 -185.49813 -185.49813 -0.045112917 -0.32307169 0.063078629 0.12465431 -185.49813 0 742100 -185.49813 -185.49813 -0.15392025 -0.11182943 -0.25145991 -0.098471416 -185.49813 0 742200 -185.49813 -185.49813 -0.0004707434 -4.973231e-05 -0.001540832 0.00017833408 -185.49813 0 742226 -185.49813 -185.49813 -0.00053267288 -0.0036591902 -0.00079732173 0.0028584933 -185.49813 0 Loop time of 6.22925 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.497568334 -185.498134622 -185.498134622 Force two-norm initial, final = 0.364198 2.0003e-05 Force max component initial, final = 0.23727 1.52642e-05 Final line search alpha, max atom move = 1 1.52642e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1907 | 5.1907 | 5.1907 | 0.0 | 83.33 Neigh | 0.55224 | 0.55224 | 0.55224 | 0.0 | 8.87 Comm | 0.16625 | 0.16625 | 0.16625 | 0.0 | 2.67 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.01 Other | | 0.319 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 135 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742226 -185.46589 -185.46589 13.244188 -46.766199 30.520249 55.978513 -185.46589 0 742300 -185.4664 -185.4664 2.0490716 2.9573342 3.3035821 -0.11370156 -185.4664 0 742400 -185.46642 -185.46642 0.99119458 2.3397379 1.9680345 -1.3341886 -185.46642 0 742500 -185.46643 -185.46643 0.3001788 0.64003451 0.6589765 -0.3984746 -185.46643 0 742600 -185.46643 -185.46643 0.00279945 -0.083523107 0.022772517 0.06914894 -185.46643 0 742700 -185.46643 -185.46643 -0.0057092408 -0.0062245797 -0.0050991288 -0.005804014 -185.46643 0 742800 -185.46643 -185.46643 0.0013056196 0.0011526982 0.0029435276 -0.00017936701 -185.46643 0 742900 -185.46643 -185.46643 1.8841095e-06 -1.6936945e-05 -2.2968287e-05 4.5557561e-05 -185.46643 0 742931 -185.46643 -185.46643 -9.5146857e-09 1.5082165e-07 -1.7068555e-07 -8.6801607e-09 -185.46643 0 Loop time of 10.4041 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.465891812 -185.466429798 -185.466429798 Force two-norm initial, final = 0.332716 3.3835e-08 Force max component initial, final = 0.233436 9.5947e-09 Final line search alpha, max atom move = 1 9.5947e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8365 | 7.8365 | 7.8365 | 0.0 | 75.32 Neigh | 1.6523 | 1.6523 | 1.6523 | 0.0 | 15.88 Comm | 0.35117 | 0.35117 | 0.35117 | 0.0 | 3.38 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.042305 | 0.042305 | 0.042305 | 0.0 | 0.41 Other | | 0.5215 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 314 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742931 -185.438 -185.438 13.992795 -41.227635 29.534507 53.671514 -185.438 0 743000 -185.43842 -185.43842 0.72706666 4.2732881 -1.5750136 -0.51707456 -185.43842 0 743100 -185.43845 -185.43845 -0.31061977 -0.47314315 -0.092959722 -0.36575644 -185.43845 0 743200 -185.43846 -185.43846 -0.063647465 0.019462276 -0.08740681 -0.12299786 -185.43846 0 743300 -185.43846 -185.43846 0.13084048 -0.10516693 0.18755848 0.31012987 -185.43846 0 743400 -185.43846 -185.43846 0.030302807 0.12008752 -0.002960131 -0.026218969 -185.43846 0 743500 -185.43846 -185.43846 0.023029949 -0.014405534 0.042273875 0.041221507 -185.43846 0 743600 -185.43846 -185.43846 0.013509529 0.022278203 0.0075653221 0.010685063 -185.43846 0 743700 -185.43846 -185.43846 -8.0020337e-05 -0.00014967146 -0.00014246771 5.2078158e-05 -185.43846 0 743800 -185.43846 -185.43846 -4.5599159e-05 -1.0914603e-05 -3.6002625e-05 -8.9880249e-05 -185.43846 0 743900 -185.43846 -185.43846 -0.00019719333 -0.00021754595 -6.7276993e-05 -0.00030675704 -185.43846 0 744000 -185.43846 -185.43846 -6.5657097e-08 -1.7666323e-05 -1.5698495e-05 3.3167846e-05 -185.43846 0 744042 -185.43846 -185.43846 6.9833894e-09 1.9647317e-08 3.2845216e-08 -3.1542365e-08 -185.43846 0 Loop time of 14.7338 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.438004888 -185.438456807 -185.438456807 Force two-norm initial, final = 0.310529 1.16593e-09 Force max component initial, final = 0.223842 3.17693e-10 Final line search alpha, max atom move = 0.5 1.58847e-10 Iterations, force evaluations = 1111 2221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.152 | 13.152 | 13.152 | 0.0 | 89.27 Neigh | 0.35244 | 0.35244 | 0.35244 | 0.0 | 2.39 Comm | 0.32383 | 0.32383 | 0.32383 | 0.0 | 2.20 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0022745 | 0.0022745 | 0.0022745 | 0.0 | 0.02 Other | | 0.9025 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 744042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744042 -185.41679 -185.41679 9.4458365 -36.440311 22.108923 42.668897 -185.41679 0 744100 -185.41706 -185.41706 -1.964113 -0.38831552 -1.9490717 -3.5549519 -185.41706 0 744200 -185.41707 -185.41707 -0.27535511 -0.36531585 -0.42623717 -0.034512306 -185.41707 0 744300 -185.41708 -185.41708 0.0089477489 -0.016054373 0.11733004 -0.074432422 -185.41708 0 744400 -185.41708 -185.41708 -0.022738984 -0.020009692 -0.029250057 -0.018957205 -185.41708 0 744500 -185.41708 -185.41708 -0.0002699678 -0.00030594187 -0.00022649993 -0.00027746161 -185.41708 0 744580 -185.41708 -185.41708 -9.6586656e-06 -1.2569435e-05 5.9223011e-05 -7.5629573e-05 -185.41708 0 Loop time of 7.32123 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.4167936 -185.417077756 -185.417077756 Force two-norm initial, final = 0.253477 4.78681e-07 Force max component initial, final = 0.177977 3.15437e-07 Final line search alpha, max atom move = 1 3.15437e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0527 | 6.0527 | 6.0527 | 0.0 | 82.67 Neigh | 0.42257 | 0.42257 | 0.42257 | 0.0 | 5.77 Comm | 0.20685 | 0.20685 | 0.20685 | 0.0 | 2.83 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.02 Other | | 0.6378 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 744580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744580 -185.40343 -185.40343 10.615585 -10.162145 11.508497 30.500402 -185.40343 0 744600 -185.40353 -185.40353 -5.444195 -3.7136956 -8.273485 -4.3454044 -185.40353 0 744700 -185.40355 -185.40355 -0.61442619 -1.5796591 -0.25438528 -0.0092341792 -185.40355 0 744800 -185.40356 -185.40356 -0.019762336 -0.0025012896 -0.0054371516 -0.051348566 -185.40356 0 744900 -185.40356 -185.40356 0.0030794561 0.0032751307 0.0013246701 0.0046385675 -185.40356 0 745000 -185.40356 -185.40356 3.8839396e-06 -0.00016101019 0.0001481328 2.452921e-05 -185.40356 0 745033 -185.40356 -185.40356 7.7210428e-08 6.9618931e-07 -2.3323054e-07 -2.3132748e-07 -185.40356 0 Loop time of 5.95028 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.403426016 -185.403555309 -185.403555309 Force two-norm initial, final = 0.144038 1.76607e-08 Force max component initial, final = 0.127232 3.14336e-09 Final line search alpha, max atom move = 0.5 1.57168e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9326 | 4.9326 | 4.9326 | 0.0 | 82.90 Neigh | 0.33991 | 0.33991 | 0.33991 | 0.0 | 5.71 Comm | 0.14479 | 0.14479 | 0.14479 | 0.0 | 2.43 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.02 Other | | 0.5319 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 745033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745033 -185.39811 -185.39811 7.83477 2.3152608 4.9132281 16.275821 -185.39811 0 745100 -185.39814 -185.39814 0.82661606 0.58725761 2.1808981 -0.28830754 -185.39814 0 745200 -185.39815 -185.39815 0.38401739 0.10003164 0.45562392 0.59639662 -185.39815 0 745300 -185.39815 -185.39815 0.0023080919 0.016514624 -0.006321533 -0.003268815 -185.39815 0 745400 -185.39815 -185.39815 -0.00045157933 -0.00080681674 -0.00080871004 0.00026078879 -185.39815 0 745500 -185.39815 -185.39815 2.5811738e-08 -1.2277216e-06 1.8492773e-06 -5.4412048e-07 -185.39815 0 745555 -185.39815 -185.39815 1.1898583e-07 -4.3387058e-08 2.4742855e-07 1.52916e-07 -185.39815 0 Loop time of 6.77204 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 = -185.398106902 -185.398145788 -185.398145788 Force two-norm initial, final = 0.072389 1.2289e-09 Force max component initial, final = 0.0679007 1.03231e-09 Final line search alpha, max atom move = 1 1.03231e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.828 | 5.828 | 5.828 | 0.0 | 86.06 Neigh | 0.19018 | 0.19018 | 0.19018 | 0.0 | 2.81 Comm | 0.14836 | 0.14836 | 0.14836 | 0.0 | 2.19 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.02 Other | | 0.6042 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 46 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 : 745555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745555 -185.40109 -185.40109 -1.0877083 -4.8244838 -4.1333132 5.6946721 -185.40109 0 745600 -185.4011 -185.4011 0.25435403 0.12855578 -0.012698956 0.64720525 -185.4011 0 745700 -185.4011 -185.4011 -0.032219959 0.074493379 0.025990302 -0.19714356 -185.4011 0 745800 -185.4011 -185.4011 0.016034168 0.14217417 0.032889665 -0.12696133 -185.4011 0 745900 -185.4011 -185.4011 0.080407931 0.098279565 0.085336987 0.057607242 -185.4011 0 746000 -185.4011 -185.4011 -0.10619635 -0.18375601 -0.0056351155 -0.12919792 -185.4011 0 746100 -185.4011 -185.4011 -0.0022459186 -0.0024649366 -0.0070941382 0.0028213191 -185.4011 0 746192 -185.4011 -185.4011 -0.00012838425 0.00019367813 -0.00011414561 -0.00046468526 -185.4011 0 Loop time of 7.96722 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.401090863 -185.401098268 -185.401098268 Force two-norm initial, final = 0.0360078 2.19248e-06 Force max component initial, final = 0.0237591 1.93867e-06 Final line search alpha, max atom move = 1 1.93867e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0613 | 7.0613 | 7.0613 | 0.0 | 88.63 Neigh | 0.003211 | 0.003211 | 0.003211 | 0.0 | 0.04 Comm | 0.15891 | 0.15891 | 0.15891 | 0.0 | 1.99 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.02 Other | | 0.7423 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 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 : 746192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746192 -185.41236 -185.41236 -10.042659 4.5779273 -11.701184 -23.004722 -185.41236 0 746200 -185.41241 -185.41241 1.2068622 0.23430645 1.9856228 1.4006574 -185.41241 0 746300 -185.41246 -185.41246 -1.3488812 -1.601464 -0.37166801 -2.0735115 -185.41246 0 746400 -185.41247 -185.41247 0.019419569 0.041196512 0.30598108 -0.28891889 -185.41247 0 746500 -185.41247 -185.41247 0.2272473 0.33668666 0.19573065 0.14932461 -185.41247 0 746600 -185.41247 -185.41247 0.0033202386 0.035026533 -0.040986069 0.015920252 -185.41247 0 746700 -185.41247 -185.41247 0.00054534685 0.00056655885 0.00056869823 0.00050078345 -185.41247 0 746800 -185.41247 -185.41247 -0.01035347 0.0039231624 -0.02758129 -0.0074022834 -185.41247 0 746894 -185.41247 -185.41247 -0.0019796861 -0.0029962797 0.0018717122 -0.0048144907 -185.41247 0 Loop time of 9.66812 on 1 procs for 702 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 = -185.412359329 -185.41246778 -185.41246778 Force two-norm initial, final = 0.110651 4.13288e-05 Force max component initial, final = 0.0959786 2.00864e-05 Final line search alpha, max atom move = 1 2.00864e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0286 | 8.0286 | 8.0286 | 0.0 | 83.04 Neigh | 0.89441 | 0.89441 | 0.89441 | 0.0 | 9.25 Comm | 0.21836 | 0.21836 | 0.21836 | 0.0 | 2.26 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.021869 | 0.021869 | 0.021869 | 0.0 | 0.23 Other | | 0.5047 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 746894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746894 -185.43166 -185.43166 -0.67798813 35.205427 -14.680123 -22.559269 -185.43166 0 746900 -185.43178 -185.43178 -2.9576808 -5.2449899 -4.4943781 0.86632566 -185.43178 0 747000 -185.43184 -185.43184 -0.20117743 -0.31780296 0.20584069 -0.49157003 -185.43184 0 747100 -185.43184 -185.43184 -0.28969281 -0.29986197 -0.51098851 -0.058227967 -185.43184 0 747200 -185.43184 -185.43184 0.066466046 0.54584115 -0.10541845 -0.24102455 -185.43184 0 747300 -185.43184 -185.43184 -0.0072494818 -0.067415464 0.043076146 0.0025908733 -185.43184 0 747400 -185.43184 -185.43184 -0.0095913189 -0.008612189 -0.048080374 0.027918606 -185.43184 0 747500 -185.43184 -185.43184 -0.0053500746 0.039766469 -0.044986013 -0.010830679 -185.43184 0 747600 -185.43184 -185.43184 -0.15205812 -0.13960504 -0.16025281 -0.15631652 -185.43184 0 747700 -185.43184 -185.43184 -9.4685224e-06 -1.8788805e-06 -1.3795087e-05 -1.27316e-05 -185.43184 0 747720 -185.43184 -185.43184 -2.1697309e-06 -7.0056628e-05 -4.1359829e-05 0.00010490726 -185.43184 0 Loop time of 10.5771 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.431663056 -185.431842303 -185.431842303 Force two-norm initial, final = 0.186532 6.59558e-07 Force max component initial, final = 0.146863 4.37666e-07 Final line search alpha, max atom move = 1 4.37666e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2684 | 9.2684 | 9.2684 | 0.0 | 87.63 Neigh | 0.23087 | 0.23087 | 0.23087 | 0.0 | 2.18 Comm | 0.29415 | 0.29415 | 0.29415 | 0.0 | 2.78 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.021937 | 0.021937 | 0.021937 | 0.0 | 0.21 Other | | 0.7614 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747720 -185.45724 -185.45724 -8.879393 38.915695 -22.131374 -43.4225 -185.45724 0 747800 -185.45757 -185.45757 -1.3305916 -0.63303643 -0.63391506 -2.7248235 -185.45757 0 747900 -185.45759 -185.45759 -1.7082688 -1.0616028 -1.2602862 -2.8029174 -185.45759 0 748000 -185.4576 -185.4576 -0.94504126 -0.6009633 -0.54886945 -1.685291 -185.4576 0 748100 -185.4576 -185.4576 1.6909322 1.6025746 2.2587702 1.2114518 -185.4576 0 748200 -185.4576 -185.4576 0.34868482 0.30490444 0.39169253 0.34945749 -185.4576 0 748300 -185.4576 -185.4576 -0.069018799 -0.053277405 -0.022031148 -0.13174784 -185.4576 0 748400 -185.4576 -185.4576 0.053480253 0.0561779 0.090561713 0.013701145 -185.4576 0 748500 -185.4576 -185.4576 0.0011381327 0.0012685737 -0.0018622756 0.0040081 -185.4576 0 748600 -185.4576 -185.4576 0.00026900939 0.00068091069 0.00096067181 -0.00083455433 -185.4576 0 748700 -185.4576 -185.4576 -1.7214044e-05 2.339724e-06 1.5887819e-05 -6.9869675e-05 -185.4576 0 748728 -185.4576 -185.4576 3.3998143e-05 2.9643394e-05 5.8930464e-05 1.3420572e-05 -185.4576 0 Loop time of 14.0012 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.457239257 -185.457602727 -185.457602727 Force two-norm initial, final = 0.26251 2.99288e-07 Force max component initial, final = 0.181139 2.45843e-07 Final line search alpha, max atom move = 1 2.45843e-07 Iterations, force evaluations = 1008 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.455 | 11.455 | 11.455 | 0.0 | 81.82 Neigh | 1.103 | 1.103 | 1.103 | 0.0 | 7.88 Comm | 0.42876 | 0.42876 | 0.42876 | 0.0 | 3.06 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0021095 | 0.0021095 | 0.0021095 | 0.0 | 0.02 Other | | 1.012 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 280 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748728 -185.48763 -185.48763 -12.55752 42.074804 -27.883406 -51.863959 -185.48763 0 748800 -185.48808 -185.48808 2.1595575 3.207237 2.8164507 0.45498484 -185.48808 0 748900 -185.48811 -185.48811 0.068425872 -0.022756792 0.30068068 -0.07264627 -185.48811 0 749000 -185.48811 -185.48811 -0.0078667294 -0.053927373 -0.022219281 0.052546466 -185.48811 0 749100 -185.48811 -185.48811 -0.019326973 -0.021138758 -0.019797298 -0.017044862 -185.48811 0 749187 -185.48811 -185.48811 1.2673854e-05 -3.5176477e-05 7.5072603e-05 -1.8745656e-06 -185.48811 0 Loop time of 6.48344 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.487630026 -185.488108186 -185.488108186 Force two-norm initial, final = 0.304687 2.02908e-06 Force max component initial, final = 0.216335 4.19642e-07 Final line search alpha, max atom move = 0.5 2.09821e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4368 | 5.4368 | 5.4368 | 0.0 | 83.86 Neigh | 0.59335 | 0.59335 | 0.59335 | 0.0 | 9.15 Comm | 0.1557 | 0.1557 | 0.1557 | 0.0 | 2.40 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.021268 | 0.021268 | 0.021268 | 0.0 | 0.33 Other | | 0.2762 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 148 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 : 749187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749187 -185.51949 -185.51949 -4.7130868 57.034666 -31.257142 -39.916785 -185.51949 0 749200 -185.51988 -185.51988 2.3446186 2.5400186 2.9475413 1.5462959 -185.51988 0 749300 -185.51995 -185.51995 -0.061770699 0.016149657 0.076774275 -0.27823603 -185.51995 0 749400 -185.51995 -185.51995 0.20959058 0.34521137 0.32002705 -0.036466683 -185.51995 0 749500 -185.51995 -185.51995 0.019728468 -0.079798748 0.51429566 -0.37531151 -185.51995 0 749600 -185.51996 -185.51996 -0.0062035785 -0.0060756808 -0.0029206871 -0.0096143676 -185.51996 0 749700 -185.51996 -185.51996 -1.4476946e-05 2.5165391e-05 1.3185467e-06 -6.9914775e-05 -185.51996 0 749800 -185.51996 -185.51996 -1.0289903e-05 -1.8094747e-05 -5.7017972e-06 -7.0731664e-06 -185.51996 0 749900 -185.51996 -185.51996 -1.5391791e-06 3.2033075e-06 -4.0575059e-06 -3.7633388e-06 -185.51996 0 750000 -185.51996 -185.51996 -2.8050694e-08 1.0039866e-08 -2.7057368e-08 -6.713458e-08 -185.51996 0 750100 -185.51996 -185.51996 -1.7068351e-08 -4.4576645e-08 -1.3918193e-07 1.3255352e-07 -185.51996 0 750200 -185.51996 -185.51996 -3.4772639e-08 -3.5092115e-08 -4.8235271e-08 -2.0990533e-08 -185.51996 0 750300 -185.51996 -185.51996 -1.7221503e-09 1.8472159e-09 -4.1825207e-09 -2.8311459e-09 -185.51996 0 750400 -185.51996 -185.51996 1.5166447e-10 9.338462e-10 -8.9450134e-11 -3.8940266e-10 -185.51996 0 750445 -185.51996 -185.51996 -9.3101962e-11 -3.5268093e-11 -1.1414859e-10 -1.2988921e-10 -185.51996 0 Loop time of 16.075 on 1 procs for 1258 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.519489536 -185.519955114 -185.519955114 Force two-norm initial, final = 0.32104 1.01146e-12 Force max component initial, final = 0.237875 5.41793e-13 Final line search alpha, max atom move = 1 5.41793e-13 Iterations, force evaluations = 1258 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.418 | 14.418 | 14.418 | 0.0 | 89.69 Neigh | 0.30265 | 0.30265 | 0.30265 | 0.0 | 1.88 Comm | 0.34623 | 0.34623 | 0.34623 | 0.0 | 2.15 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 0.02 Other | | 1.005 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 750445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750445 -185.54967 -185.54967 -10.106008 56.157428 -35.098338 -51.377114 -185.54967 0 750500 -185.55015 -185.55015 -1.9698165 0.30285634 -2.0218091 -4.1904968 -185.55015 0 750600 -185.55018 -185.55018 -1.704172 -0.69590093 -2.7280751 -1.6885399 -185.55018 0 750700 -185.55018 -185.55018 0.004717495 -0.12128371 -0.085357042 0.22079324 -185.55018 0 750800 -185.55018 -185.55018 -0.34188832 -0.21768084 -0.24818971 -0.55979441 -185.55018 0 750900 -185.55018 -185.55018 0.00030908136 0.0016204031 -0.00052209502 -0.00017106396 -185.55018 0 750952 -185.55018 -185.55018 -3.7403852e-05 0.0016379544 0.00042830506 -0.002178471 -185.55018 0 Loop time of 7.13466 on 1 procs for 507 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 = -185.549670777 -185.550183042 -185.550183042 Force two-norm initial, final = 0.351989 1.19292e-05 Force max component initial, final = 0.234205 9.08642e-06 Final line search alpha, max atom move = 1 9.08642e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6335 | 5.6335 | 5.6335 | 0.0 | 78.96 Neigh | 0.85023 | 0.85023 | 0.85023 | 0.0 | 11.92 Comm | 0.19167 | 0.19167 | 0.19167 | 0.0 | 2.69 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.021375 | 0.021375 | 0.021375 | 0.0 | 0.30 Other | | 0.4377 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 166 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 : 750952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750952 -185.57457 -185.57457 -8.102364 55.626732 -37.497643 -42.436181 -185.57457 0 751000 -185.57493 -185.57493 -0.56356591 -0.35810347 -0.47029225 -0.86230202 -185.57493 0 751100 -185.57494 -185.57494 -0.029060751 -0.090620647 0.3423632 -0.33892481 -185.57494 0 751200 -185.57495 -185.57495 0.024541961 0.023314552 -0.03230195 0.08261328 -185.57495 0 751300 -185.57495 -185.57495 -0.041629983 -0.097967794 -0.094548033 0.067625877 -185.57495 0 751400 -185.57495 -185.57495 0.011923698 0.0013418216 0.01348759 0.020941682 -185.57495 0 751500 -185.57495 -185.57495 0.0074642815 0.0036755502 0.011037719 0.0076795754 -185.57495 0 751600 -185.57495 -185.57495 1.148879e-05 3.4606661e-05 -5.8312057e-05 5.8171766e-05 -185.57495 0 751688 -185.57495 -185.57495 -2.7717484e-09 1.3547658e-08 -9.2173014e-09 -1.2645602e-08 -185.57495 0 Loop time of 9.73066 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.574566833 -185.574947092 -185.574947092 Force two-norm initial, final = 0.332828 8.25077e-09 Force max component initial, final = 0.231971 2.41463e-09 Final line search alpha, max atom move = 0.5 1.20732e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0936 | 8.0936 | 8.0936 | 0.0 | 83.18 Neigh | 0.702 | 0.702 | 0.702 | 0.0 | 7.21 Comm | 0.38794 | 0.38794 | 0.38794 | 0.0 | 3.99 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 0.02 Other | | 0.5453 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22505 ave 22505 max 22505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22505 Ave neighs/atom = 194.009 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751688 -185.59044 -185.59044 -11.067429 50.828144 -42.748955 -41.281476 -185.59044 0 751700 -185.59062 -185.59062 3.1716895 -9.2528557 7.573611 11.194313 -185.59062 0 751800 -185.5907 -185.5907 -0.088872514 0.16365858 -0.32340996 -0.10686617 -185.5907 0 751900 -185.59071 -185.59071 -0.16036452 -0.31060676 0.085339323 -0.25582611 -185.59071 0 752000 -185.59071 -185.59071 -0.39668459 -0.69050595 -0.67565857 0.17611076 -185.59071 0 752100 -185.59071 -185.59071 0.033411424 -0.010342255 0.19153422 -0.080957691 -185.59071 0 752200 -185.59071 -185.59071 0.070207914 0.088310401 0.060134019 0.062179322 -185.59071 0 752300 -185.59071 -185.59071 -0.0028905851 -0.0011086168 -0.0025874294 -0.0049757089 -185.59071 0 752346 -185.59071 -185.59071 -0.0015487619 0.00055170687 -0.0019651306 -0.0032328621 -185.59071 0 Loop time of 8.74373 on 1 procs for 658 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 = -185.590443837 -185.590707691 -185.590707691 Force two-norm initial, final = 0.326968 1.59992e-05 Force max component initial, final = 0.211945 1.34815e-05 Final line search alpha, max atom move = 1 1.34815e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4711 | 7.4711 | 7.4711 | 0.0 | 85.44 Neigh | 0.37127 | 0.37127 | 0.37127 | 0.0 | 4.25 Comm | 0.23182 | 0.23182 | 0.23182 | 0.0 | 2.65 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.02 Other | | 0.668 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 103 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 : 752346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752346 -185.5943 -185.5943 -13.186212 39.477374 -44.050313 -34.985698 -185.5943 0 752400 -185.59441 -185.59441 -0.78295092 -1.116059 -5.9782358 4.7454421 -185.59441 0 752500 -185.59443 -185.59443 0.92816508 -0.22299606 2.0629076 0.94458369 -185.59443 0 752600 -185.59443 -185.59443 0.078725999 -0.054625509 0.18844052 0.10236298 -185.59443 0 752700 -185.59443 -185.59443 0.00034156813 -0.00010245947 0.0012553998 -0.0001282359 -185.59443 0 752800 -185.59443 -185.59443 0.0067142428 0.011978943 0.00083864364 0.0073251421 -185.59443 0 752898 -185.59443 -185.59443 9.76426e-06 2.8553185e-05 -2.0166838e-06 2.7562787e-06 -185.59443 0 Loop time of 7.30544 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 = -185.594297886 -185.594430419 -185.594430419 Force two-norm initial, final = 0.286733 2.7542e-07 Force max component initial, final = 0.183665 1.19003e-07 Final line search alpha, max atom move = 1 1.19003e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2565 | 6.2565 | 6.2565 | 0.0 | 85.64 Neigh | 0.25931 | 0.25931 | 0.25931 | 0.0 | 3.55 Comm | 0.22569 | 0.22569 | 0.22569 | 0.0 | 3.09 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.30 Other | | 0.5421 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 90 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752898 -185.58322 -185.58322 -2.1345977 27.466834 -37.822951 3.9523241 -185.58322 0 752900 -185.58325 -185.58325 -2.1877643 -2.5207352 -1.8597288 -2.1828288 -185.58325 0 753000 -185.58331 -185.58331 -0.57498223 -0.92437703 -0.33532909 -0.46524058 -185.58331 0 753100 -185.58331 -185.58331 -0.63421809 -1.3642173 -0.35910495 -0.17933202 -185.58331 0 753200 -185.58331 -185.58331 0.30843811 0.41414335 0.22562066 0.2855503 -185.58331 0 753300 -185.58331 -185.58331 0.015268619 0.08096857 -0.042260233 0.0070975213 -185.58331 0 753400 -185.58331 -185.58331 0.0081176941 0.073608632 0.012682205 -0.061937754 -185.58331 0 753500 -185.58331 -185.58331 -0.0066031595 -0.0045388114 -0.028779275 0.013508608 -185.58331 0 753600 -185.58331 -185.58331 0.011269004 0.013381623 0.010609616 0.0098157717 -185.58331 0 753700 -185.58331 -185.58331 0.0019563715 0.0032784003 0.013823277 -0.011232563 -185.58331 0 753800 -185.58331 -185.58331 0.012113278 0.010303878 0.0035141018 0.022521854 -185.58331 0 753900 -185.58331 -185.58331 0.001105086 0.00033487777 -0.0036726306 0.0066530108 -185.58331 0 754000 -185.58331 -185.58331 -0.0014752121 -0.0011508637 -0.00097738091 -0.0022973917 -185.58331 0 754028 -185.58331 -185.58331 4.1846546e-05 0.00025886116 0.00010373853 -0.00023706006 -185.58331 0 Loop time of 14.281 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.583220118 -185.583313953 -185.583313953 Force two-norm initial, final = 0.196193 1.5657e-06 Force max component initial, final = 0.157683 1.07896e-06 Final line search alpha, max atom move = 1 1.07896e-06 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.065 | 13.065 | 13.065 | 0.0 | 91.49 Neigh | 0.10269 | 0.10269 | 0.10269 | 0.0 | 0.72 Comm | 0.29578 | 0.29578 | 0.29578 | 0.0 | 2.07 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.018655 | 0.018655 | 0.018655 | 0.0 | 0.13 Other | | 0.7981 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 754028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754028 -185.55615 -185.55615 9.2334927 17.547522 -34.930632 45.083588 -185.55615 0 754100 -185.55652 -185.55652 -0.07279592 -5.7944493 3.731617 1.8444446 -185.55652 0 754200 -185.55653 -185.55653 1.1595747 1.5674119 0.84421906 1.067093 -185.55653 0 754300 -185.55653 -185.55653 -0.041774776 0.042338999 -0.051142619 -0.11652071 -185.55653 0 754400 -185.55653 -185.55653 -0.002195284 0.00096561859 -0.0079696497 0.00041817897 -185.55653 0 754500 -185.55653 -185.55653 0.002723601 0.0025253942 0.0040339854 0.0016114235 -185.55653 0 754600 -185.55653 -185.55653 0.0010949824 0.00098164389 0.00072691147 0.0015763919 -185.55653 0 754613 -185.55653 -185.55653 -9.956913e-06 1.8767221e-05 -1.9151678e-05 -2.9486283e-05 -185.55653 0 Loop time of 7.80119 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.556152683 -185.556534831 -185.556534831 Force two-norm initial, final = 0.251613 3.27455e-07 Force max component initial, final = 0.187949 1.22912e-07 Final line search alpha, max atom move = 1 1.22912e-07 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6918 | 6.6918 | 6.6918 | 0.0 | 85.78 Neigh | 0.41394 | 0.41394 | 0.41394 | 0.0 | 5.31 Comm | 0.22008 | 0.22008 | 0.22008 | 0.0 | 2.82 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.02 Other | | 0.474 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4697 ave 4697 max 4697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 754613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754613 -185.5142 -185.5142 14.2078 1.1992518 -30.89526 72.319409 -185.5142 0 754700 -185.51507 -185.51507 0.86475726 0.85501431 0.12649877 1.6127587 -185.51507 0 754800 -185.5151 -185.5151 0.58973971 1.6796111 -0.019852091 0.10946015 -185.5151 0 754900 -185.5151 -185.5151 0.10223949 0.23456766 0.051477816 0.020673001 -185.5151 0 755000 -185.5151 -185.5151 0.0074694978 0.011096504 0.0027013643 0.0086106253 -185.5151 0 755100 -185.5151 -185.5151 0.011778304 0.0090078284 0.0056537903 0.020673295 -185.5151 0 755200 -185.5151 -185.5151 0.0010885633 0.0010932704 0.00119137 0.00098104941 -185.5151 0 755300 -185.5151 -185.5151 0.00097716651 0.0011460716 0.0017737013 1.1726652e-05 -185.5151 0 755389 -185.5151 -185.5151 2.3701968e-08 -1.4762716e-07 -7.4386754e-07 9.6260061e-07 -185.5151 0 Loop time of 10.1853 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 = -185.514195718 -185.515097355 -185.515097355 Force two-norm initial, final = 0.333248 8.22197e-09 Force max component initial, final = 0.301516 4.01264e-09 Final line search alpha, max atom move = 1 4.01264e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8405 | 8.8405 | 8.8405 | 0.0 | 86.80 Neigh | 0.50278 | 0.50278 | 0.50278 | 0.0 | 4.94 Comm | 0.22585 | 0.22585 | 0.22585 | 0.0 | 2.22 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.02 Other | | 0.6143 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 755389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755389 -185.45952 -185.45952 24.773116 -14.979631 -20.799293 110.09827 -185.45952 0 755400 -185.46076 -185.46076 0.91260832 -2.2309235 2.0665683 2.9021801 -185.46076 0 755500 -185.46124 -185.46124 -3.5856223 -1.3903004 -4.3031791 -5.0633875 -185.46124 0 755600 -185.46129 -185.46129 -5.7741443 -3.7948016 -4.6106241 -8.9170073 -185.46129 0 755700 -185.46132 -185.46132 -1.6234253 -1.2867176 -0.83739466 -2.7461636 -185.46132 0 755800 -185.46133 -185.46133 0.40100018 -0.67938468 -0.96337466 2.8457599 -185.46133 0 755900 -185.46134 -185.46134 0.23607586 -0.065012058 0.30759894 0.46564069 -185.46134 0 756000 -185.46134 -185.46134 0.00036901271 -0.0054142037 0.0015565212 0.0049647206 -185.46134 0 756100 -185.46134 -185.46134 0.00091321388 0.00010523667 0.00055613144 0.0020782735 -185.46134 0 756200 -185.46134 -185.46134 -4.9587272e-06 0.00010766911 8.2856235e-05 -0.00020540153 -185.46134 0 756300 -185.46134 -185.46134 3.3115773e-06 1.4361966e-05 -1.3117672e-06 -3.1154671e-06 -185.46134 0 756309 -185.46134 -185.46134 1.3128132e-06 3.6289681e-06 -1.4518326e-06 1.761304e-06 -185.46134 0 Loop time of 13.5973 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.459518724 -185.461336167 -185.461336167 Force two-norm initial, final = 0.478033 2.03958e-08 Force max component initial, final = 0.459083 1.51384e-08 Final line search alpha, max atom move = 1 1.51384e-08 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.205 | 10.205 | 10.205 | 0.0 | 75.05 Neigh | 2.0747 | 2.0747 | 2.0747 | 0.0 | 15.26 Comm | 0.46373 | 0.46373 | 0.46373 | 0.0 | 3.41 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 0.01 Other | | 0.8514 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 444 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756309 -185.39616 -185.39616 28.203008 -27.860602 -15.579962 128.04959 -185.39616 0 756400 -185.39856 -185.39856 -5.6870559 0.66216684 -4.4646577 -13.258677 -185.39856 0 756500 -185.39864 -185.39864 -2.865979 -0.17545095 -0.083532131 -8.338954 -185.39864 0 756600 -185.39868 -185.39868 -0.58486936 -0.23919856 0.17773276 -1.6931423 -185.39868 0 756700 -185.39869 -185.39869 0.0011311835 -0.52864161 -0.022337312 0.55437247 -185.39869 0 756800 -185.39869 -185.39869 0.16051125 -0.078785914 0.35782659 0.20249306 -185.39869 0 756900 -185.39869 -185.39869 0.00055251333 0.0019618486 -0.00081462888 0.00051032024 -185.39869 0 757000 -185.39869 -185.39869 0.0027014598 0.0029380849 0.0037607938 0.0014055007 -185.39869 0 757015 -185.39869 -185.39869 4.1190476e-07 5.8151158e-06 -3.1175961e-06 -1.4618055e-06 -185.39869 0 Loop time of 11.1731 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.396156451 -185.398688842 -185.398688842 Force two-norm initial, final = 0.558234 2.99322e-07 Force max component initial, final = 0.53408 7.53596e-08 Final line search alpha, max atom move = 0.5 3.76798e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2853 | 8.2853 | 8.2853 | 0.0 | 74.15 Neigh | 2.0793 | 2.0793 | 2.0793 | 0.0 | 18.61 Comm | 0.32557 | 0.32557 | 0.32557 | 0.0 | 2.91 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.01 Other | | 0.4811 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 491 Dangerous builds = 432 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757015 -185.32857 -185.32857 23.910238 -38.981128 -13.897568 124.60941 -185.32857 0 757100 -185.33093 -185.33093 1.54586 1.4838757 -1.1713437 4.3250479 -185.33093 0 757200 -185.33099 -185.33099 -1.4506665 -2.779198 -2.6432274 1.0704259 -185.33099 0 757300 -185.33102 -185.33102 -1.024278 -1.9017356 -1.9682888 0.79719032 -185.33102 0 757400 -185.33103 -185.33103 -0.11141116 0.48336462 -0.38038849 -0.4372096 -185.33103 0 757500 -185.33103 -185.33103 -0.0079207696 -0.024052508 -0.054420496 0.054710695 -185.33103 0 757600 -185.33103 -185.33103 -0.0019483753 -0.033676934 0.039780456 -0.011948648 -185.33103 0 757700 -185.33103 -185.33103 -0.0032655067 -0.0035278075 -0.0014795206 -0.004789192 -185.33103 0 757800 -185.33103 -185.33103 -0.00033598127 -0.00064110269 -4.4401779e-06 -0.00036240094 -185.33103 0 757900 -185.33103 -185.33103 -2.0943779e-06 -2.5100915e-07 2.4794297e-06 -8.5115542e-06 -185.33103 0 758000 -185.33103 -185.33103 -1.0702552e-08 -3.4907183e-07 1.2284773e-07 1.9411644e-07 -185.33103 0 758100 -185.33103 -185.33103 2.9655744e-08 5.6642704e-08 -7.375842e-09 3.9700369e-08 -185.33103 0 758200 -185.33103 -185.33103 3.4209653e-10 8.9950422e-10 -3.039957e-10 4.3078107e-10 -185.33103 0 758300 -185.33103 -185.33103 3.9134995e-10 3.8470205e-10 1.4291795e-10 6.4642986e-10 -185.33103 0 758338 -185.33103 -185.33103 -2.854021e-10 -7.7517075e-10 -1.8425127e-10 1.0321573e-10 -185.33103 0 Loop time of 18.5704 on 1 procs for 1323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.328574236 -185.331026098 -185.331026098 Force two-norm initial, final = 0.556783 3.43146e-12 Force max component initial, final = 0.519909 3.23582e-12 Final line search alpha, max atom move = 1 3.23582e-12 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.944 | 14.944 | 14.944 | 0.0 | 80.47 Neigh | 1.8467 | 1.8467 | 1.8467 | 0.0 | 9.94 Comm | 0.63019 | 0.63019 | 0.63019 | 0.0 | 3.39 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.00 Modify | 0.0026715 | 0.0026715 | 0.0026715 | 0.0 | 0.01 Other | | 1.146 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 436 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758338 -185.25942 -185.25942 28.679063 -40.881911 -3.3569255 130.27602 -185.25942 0 758400 -185.26183 -185.26183 -4.9670242 -6.6289078 -3.9523262 -4.3198385 -185.26183 0 758500 -185.26191 -185.26191 -3.0502492 -2.0533049 -1.6457708 -5.4516721 -185.26191 0 758600 -185.26196 -185.26196 -3.8539697 -2.2440529 -2.8693257 -6.4485304 -185.26196 0 758700 -185.26197 -185.26197 1.2037428 1.303433 1.4121538 0.89564143 -185.26197 0 758800 -185.26197 -185.26197 -0.11756118 -0.13523827 -0.14743216 -0.070013099 -185.26197 0 758900 -185.26197 -185.26197 0.04032198 0.016133539 0.050624291 0.054208111 -185.26197 0 759000 -185.26197 -185.26197 -0.0039250995 -0.018805314 -0.025178219 0.032208235 -185.26197 0 759100 -185.26197 -185.26197 0.010628784 -0.17585274 0.070020843 0.13771824 -185.26197 0 759200 -185.26197 -185.26197 -0.057446978 -0.057009157 -0.084174714 -0.031157064 -185.26197 0 759300 -185.26197 -185.26197 -0.015114988 -0.012100108 -0.026288265 -0.0069565926 -185.26197 0 759400 -185.26197 -185.26197 0.00017822389 -0.0004952634 -0.00029427703 0.0013242121 -185.26197 0 759500 -185.26197 -185.26197 0.0001752498 -0.00027094329 -0.00044648497 0.0012431776 -185.26197 0 759600 -185.26197 -185.26197 5.3258523e-07 -2.7429099e-07 -2.098377e-07 2.0818844e-06 -185.26197 0 759700 -185.26197 -185.26197 9.96827e-09 2.0490101e-08 1.8009739e-08 -8.5950305e-09 -185.26197 0 759800 -185.26197 -185.26197 7.3873627e-09 9.3556203e-09 6.8585791e-09 5.9478886e-09 -185.26197 0 759829 -185.26197 -185.26197 -3.6238423e-09 -5.0202947e-09 -4.3424387e-09 -1.5087935e-09 -185.26197 0 Loop time of 20.9969 on 1 procs for 1491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.259415453 -185.261974096 -185.261974096 Force two-norm initial, final = 0.579221 2.85105e-11 Force max component initial, final = 0.543695 2.09628e-11 Final line search alpha, max atom move = 1 2.09628e-11 Iterations, force evaluations = 1491 2982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.976 | 16.976 | 16.976 | 0.0 | 80.85 Neigh | 2.0524 | 2.0524 | 2.0524 | 0.0 | 9.77 Comm | 0.70919 | 0.70919 | 0.70919 | 0.0 | 3.38 Output | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.00 Modify | 0.0030575 | 0.0030575 | 0.0030575 | 0.0 | 0.01 Other | | 1.255 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 494 Dangerous builds = 415 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759829 -185.24454 -185.24454 5.9235365 3.1092283 -18.263689 32.92507 -185.24454 0 759900 -185.2447 -185.2447 -0.34544455 -0.56843593 -0.23503563 -0.2328621 -185.2447 0 760000 -185.24471 -185.24471 -0.053859394 -0.033944667 -0.040112329 -0.087521187 -185.24471 0 760100 -185.24471 -185.24471 0.00014147923 -0.0051586032 0.0016316163 0.0039514246 -185.24471 0 760179 -185.24471 -185.24471 -0.00086694693 -0.00084579881 -0.00096594613 -0.00078909584 -185.24471 0 Loop time of 4.64202 on 1 procs for 350 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 = -185.244543187 -185.244706887 -185.244706887 Force two-norm initial, final = 0.15976 6.66606e-06 Force max component initial, final = 0.137448 4.033e-06 Final line search alpha, max atom move = 1 4.033e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0715 | 4.0715 | 4.0715 | 0.0 | 87.71 Neigh | 0.23535 | 0.23535 | 0.23535 | 0.0 | 5.07 Comm | 0.10311 | 0.10311 | 0.10311 | 0.0 | 2.22 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.02 Other | | 0.2312 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 760179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760179 -185.17308 -185.17308 30.99562 -40.285466 -7.4202296 140.69255 -185.17308 0 760200 -185.17549 -185.17549 -6.5124109 -6.4840442 -8.672907 -4.3802816 -185.17549 0 760300 -185.1758 -185.1758 2.0595241 -2.165048 -0.73131903 9.0749393 -185.1758 0 760400 -185.17586 -185.17586 -1.1242892 -2.0434222 -2.1311701 0.80172461 -185.17586 0 760500 -185.17587 -185.17587 -0.88114355 -1.6160887 -1.7273941 0.70005221 -185.17587 0 760600 -185.17588 -185.17588 0.0551287 -0.051438126 -0.26461757 0.48144179 -185.17588 0 760700 -185.17588 -185.17588 -0.16115671 0.053504915 -0.23828121 -0.29869384 -185.17588 0 760800 -185.17588 -185.17588 0.032292188 0.08896246 0.24697356 -0.23905945 -185.17588 0 760900 -185.17588 -185.17588 0.0097497669 -0.10540212 0.19214106 -0.057489637 -185.17588 0 761000 -185.17588 -185.17588 0.00033860594 0.0017940989 -0.00020977205 -0.00056850901 -185.17588 0 761100 -185.17588 -185.17588 -6.4807019e-06 -1.9648441e-05 -3.1582946e-05 3.1789281e-05 -185.17588 0 761141 -185.17588 -185.17588 1.7445025e-05 0.00026034354 0.00044558325 -0.00065359172 -185.17588 0 Loop time of 14.2195 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 = -185.173084342 -185.175880431 -185.175880431 Force two-norm initial, final = 0.620426 3.53794e-06 Force max component initial, final = 0.587367 2.72817e-06 Final line search alpha, max atom move = 1 2.72817e-06 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.308 | 11.308 | 11.308 | 0.0 | 79.52 Neigh | 1.7974 | 1.7974 | 1.7974 | 0.0 | 12.64 Comm | 0.43057 | 0.43057 | 0.43057 | 0.0 | 3.03 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0019574 | 0.0019574 | 0.0019574 | 0.0 | 0.01 Other | | 0.6814 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 451 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761141 -185.11054 -185.11054 24.860673 -47.34505 -0.25057454 122.17764 -185.11054 0 761200 -185.11258 -185.11258 -1.7456709 -4.1832919 -6.1587481 5.1050274 -185.11258 0 761300 -185.11268 -185.11268 -1.9753698 0.0070962294 0.42625225 -6.3594579 -185.11268 0 761400 -185.11274 -185.11274 0.34308872 -0.15879044 -0.094338337 1.2823949 -185.11274 0 761500 -185.11276 -185.11276 -0.30999279 -0.35452869 -0.59475226 0.019302579 -185.11276 0 761600 -185.11277 -185.11277 0.18401734 0.26155821 0.23752169 0.052972122 -185.11277 0 761700 -185.11277 -185.11277 0.079669317 0.065301106 0.12565985 0.048046998 -185.11277 0 761800 -185.11277 -185.11277 -0.0039600736 -0.023141359 0.0032575794 0.0080035588 -185.11277 0 761900 -185.11277 -185.11277 -0.0001542981 -9.417325e-05 -8.9257295e-05 -0.00027946374 -185.11277 0 761938 -185.11277 -185.11277 -2.807271e-07 -3.4482364e-07 -3.3893928e-07 -1.5841836e-07 -185.11277 0 Loop time of 11.7338 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 = -185.11054104 -185.11276761 -185.11276761 Force two-norm initial, final = 0.555366 9.76046e-09 Force max component initial, final = 0.510244 1.81843e-09 Final line search alpha, max atom move = 1 1.81843e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6796 | 8.6796 | 8.6796 | 0.0 | 73.97 Neigh | 2.1742 | 2.1742 | 2.1742 | 0.0 | 18.53 Comm | 0.24093 | 0.24093 | 0.24093 | 0.0 | 2.05 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 0.01 Other | | 0.6372 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 374 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761938 -185.05621 -185.05621 7.5676587 -63.535186 -10.795945 97.034106 -185.05621 0 762000 -185.05757 -185.05757 -6.7220026 -9.6228703 -5.3334662 -5.2096713 -185.05757 0 762100 -185.05764 -185.05764 1.8370994 0.97320481 1.0110593 3.5270341 -185.05764 0 762200 -185.05766 -185.05766 0.85583383 -0.18691391 -0.095240099 2.8496555 -185.05766 0 762300 -185.05767 -185.05767 -0.25354234 -0.0032524595 -0.072036627 -0.68533795 -185.05767 0 762400 -185.05768 -185.05768 0.07547264 0.042995474 0.089321332 0.094101113 -185.05768 0 762500 -185.05768 -185.05768 -0.005489006 -0.11783995 -0.013598248 0.11497118 -185.05768 0 762600 -185.05768 -185.05768 -0.029037434 -0.028646259 -0.026252688 -0.032213355 -185.05768 0 762700 -185.05768 -185.05768 -0.0035872857 -0.034206326 0.1601188 -0.13667433 -185.05768 0 762735 -185.05768 -185.05768 0.0012325968 0.0033247363 -0.0031559649 0.0035290188 -185.05768 0 Loop time of 12.4011 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 = -185.056212093 -185.057676315 -185.057676315 Force two-norm initial, final = 0.49318 2.50715e-05 Force max component initial, final = 0.405371 1.47396e-05 Final line search alpha, max atom move = 1 1.47396e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8733 | 8.8733 | 8.8733 | 0.0 | 71.55 Neigh | 2.2214 | 2.2214 | 2.2214 | 0.0 | 17.91 Comm | 0.56432 | 0.56432 | 0.56432 | 0.0 | 4.55 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.022049 | 0.022049 | 0.022049 | 0.0 | 0.18 Other | | 0.7197 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 505 Dangerous builds = 414 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762735 -185.01033 -185.01033 12.573776 -44.826004 -3.5291038 86.076435 -185.01033 0 762800 -185.01142 -185.01142 0.76901587 0.1516488 -4.8196193 6.9750181 -185.01142 0 762900 -185.01146 -185.01146 -0.042670968 2.0654025 0.83779202 -3.0312074 -185.01146 0 763000 -185.01146 -185.01146 -0.226126 -0.25801317 -0.14001686 -0.28034796 -185.01146 0 763100 -185.01146 -185.01146 -0.19848027 -0.50776268 0.052672787 -0.14035092 -185.01146 0 763200 -185.01146 -185.01146 -0.0061922476 -0.0027894016 -0.015805594 1.8253054e-05 -185.01146 0 763300 -185.01146 -185.01146 -0.0070848859 0.026411702 -0.01933312 -0.02833324 -185.01146 0 763400 -185.01146 -185.01146 0.0030830686 -0.00055073459 0.0072755033 0.002524437 -185.01146 0 763430 -185.01146 -185.01146 -0.0010033171 -3.9446014e-05 -0.00022778307 -0.0027427222 -185.01146 0 Loop time of 9.56579 on 1 procs for 695 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.010325755 -185.011464478 -185.011464478 Force two-norm initial, final = 0.411507 1.78836e-05 Force max component initial, final = 0.359634 1.14581e-05 Final line search alpha, max atom move = 1 1.14581e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9223 | 7.9223 | 7.9223 | 0.0 | 82.82 Neigh | 0.86393 | 0.86393 | 0.86393 | 0.0 | 9.03 Comm | 0.18616 | 0.18616 | 0.18616 | 0.0 | 1.95 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.01 Other | | 0.5917 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 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 : 763430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763430 -184.97427 -184.97427 9.1903125 -37.024145 -2.0855114 66.680594 -184.97427 0 763500 -184.97491 -184.97491 -0.36945388 0.59137948 1.9336313 -3.6333724 -184.97491 0 763600 -184.97493 -184.97493 -0.13490119 -0.24751363 0.2669007 -0.42409064 -184.97493 0 763700 -184.97493 -184.97493 0.063289795 0.054072774 0.055550686 0.080245925 -184.97493 0 763800 -184.97493 -184.97493 -0.00012443797 -0.0013081375 -0.0014943814 0.002429205 -184.97493 0 763900 -184.97493 -184.97493 1.2690302e-05 8.7172913e-06 1.9775098e-05 9.5785178e-06 -184.97493 0 763908 -184.97493 -184.97493 6.443989e-06 6.3061043e-06 6.5593506e-06 6.4665121e-06 -184.97493 0 Loop time of 6.41226 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.974273165 -184.974927826 -184.974927826 Force two-norm initial, final = 0.323281 6.85316e-08 Force max component initial, final = 0.278648 2.7412e-08 Final line search alpha, max atom move = 1 2.7412e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4143 | 5.4143 | 5.4143 | 0.0 | 84.44 Neigh | 0.39102 | 0.39102 | 0.39102 | 0.0 | 6.10 Comm | 0.23801 | 0.23801 | 0.23801 | 0.0 | 3.71 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.017229 | 0.017229 | 0.017229 | 0.0 | 0.27 Other | | 0.3516 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 98 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 : 763908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763908 -184.94899 -184.94899 11.328734 -17.004231 0.56394806 50.426484 -184.94899 0 764000 -184.94934 -184.94934 0.25113656 0.35157755 -0.61116437 1.0129965 -184.94934 0 764100 -184.94934 -184.94934 -0.23559953 -0.17188909 -0.54558846 0.010678966 -184.94934 0 764200 -184.94934 -184.94934 -0.020131633 -0.11570028 -0.029880861 0.085186248 -184.94934 0 764300 -184.94934 -184.94934 0.00039655855 -0.0011905314 0.00098336562 0.0013968415 -184.94934 0 764399 -184.94934 -184.94934 -2.5737162e-05 -1.4011699e-05 -5.199769e-05 -1.1202098e-05 -184.94934 0 Loop time of 6.50634 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.948987572 -184.949340568 -184.949340568 Force two-norm initial, final = 0.225741 3.56689e-07 Force max component initial, final = 0.210748 2.17333e-07 Final line search alpha, max atom move = 1 2.17333e-07 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4443 | 5.4443 | 5.4443 | 0.0 | 83.68 Neigh | 0.38716 | 0.38716 | 0.38716 | 0.0 | 5.95 Comm | 0.24642 | 0.24642 | 0.24642 | 0.0 | 3.79 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.01 Other | | 0.4273 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764399 -184.93558 -184.93558 0.79932591 -17.439559 -6.0596197 25.897157 -184.93558 0 764400 -184.93559 -184.93559 -0.53187287 -1.5698477 1.2380941 -1.263865 -184.93559 0 764500 -184.93568 -184.93568 0.035112372 -0.27641629 -0.30984908 0.69160248 -184.93568 0 764600 -184.93568 -184.93568 0.12148455 0.18882969 0.19912148 -0.023497517 -184.93568 0 764700 -184.93568 -184.93568 -0.015266585 -0.15074296 -0.10270224 0.20764544 -184.93568 0 764800 -184.93568 -184.93568 0.091252217 0.21721584 0.12777537 -0.071234554 -184.93568 0 764900 -184.93568 -184.93568 0.023645919 0.051103828 0.036668516 -0.016834587 -184.93568 0 765000 -184.93568 -184.93568 0.01015246 0.047203825 -0.011464866 -0.0052815784 -184.93568 0 765100 -184.93568 -184.93568 0.013326988 0.019734957 0.013012703 0.007233303 -184.93568 0 765200 -184.93568 -184.93568 -0.004909362 -0.0055417571 -0.0033488453 -0.0058374836 -184.93568 0 765300 -184.93568 -184.93568 -3.4126472e-05 -3.336211e-05 -2.7182484e-05 -4.1834822e-05 -184.93568 0 765374 -184.93568 -184.93568 -2.2371349e-06 -2.1003161e-06 -2.0626925e-06 -2.5483961e-06 -184.93568 0 Loop time of 12.3312 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 = -184.935582382 -184.935680755 -184.935680755 Force two-norm initial, final = 0.134458 3.22411e-08 Force max component initial, final = 0.108246 1.06511e-08 Final line search alpha, max atom move = 1 1.06511e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.012 | 11.012 | 11.012 | 0.0 | 89.30 Neigh | 0.17946 | 0.17946 | 0.17946 | 0.0 | 1.46 Comm | 0.30867 | 0.30867 | 0.30867 | 0.0 | 2.50 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0020075 | 0.0020075 | 0.0020075 | 0.0 | 0.02 Other | | 0.8283 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765374 -184.93372 -184.93372 0.64889696 -2.8156056 0.38457629 4.3777202 -184.93372 0 765400 -184.93373 -184.93373 0.065534905 0.061772189 0.10108667 0.033745861 -184.93373 0 765500 -184.93373 -184.93373 -0.018417179 -0.1028243 -0.033440896 0.081013656 -184.93373 0 765600 -184.93373 -184.93373 -0.074117093 -0.13587871 -0.14512918 0.058656615 -184.93373 0 765700 -184.93373 -184.93373 0.016109217 -0.031495466 -0.016100857 0.095923975 -184.93373 0 765800 -184.93373 -184.93373 0.0012221832 0.00044823528 0.0020094403 0.0012088741 -184.93373 0 765900 -184.93373 -184.93373 7.5780052e-05 -7.703803e-05 0.00025822859 4.6149598e-05 -184.93373 0 766000 -184.93373 -184.93373 8.1399598e-06 -3.7584545e-06 2.5761038e-05 2.4172965e-06 -184.93373 0 766100 -184.93373 -184.93373 -9.1119315e-10 4.3192789e-08 -2.902893e-08 -1.6897438e-08 -184.93373 0 766200 -184.93373 -184.93373 -1.7394593e-08 -1.3349825e-08 -4.2273882e-08 3.439928e-09 -184.93373 0 766266 -184.93373 -184.93373 5.0761873e-11 -3.0162278e-10 3.184987e-10 1.354097e-10 -184.93373 0 Loop time of 11.128 on 1 procs for 892 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.933720227 -184.933726247 -184.933726247 Force two-norm initial, final = 0.0223896 7.67595e-12 Force max component initial, final = 0.0182985 1.76265e-12 Final line search alpha, max atom move = 1 1.76265e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.221 | 10.221 | 10.221 | 0.0 | 91.85 Neigh | 0.045337 | 0.045337 | 0.045337 | 0.0 | 0.41 Comm | 0.20383 | 0.20383 | 0.20383 | 0.0 | 1.83 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 0.02 Other | | 0.6558 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 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 : 766266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766266 -184.94342 -184.94342 0.5526467 14.903844 -0.40827571 -12.837628 -184.94342 0 766300 -184.94346 -184.94346 -0.53368023 -1.7325866 -0.50219599 0.63374194 -184.94346 0 766400 -184.94346 -184.94346 -0.0017388509 0.0012570105 0.045303928 -0.051777491 -184.94346 0 766500 -184.94346 -184.94346 0.0090440587 0.0065267671 0.0092075547 0.011397854 -184.94346 0 766554 -184.94346 -184.94346 0.0011850551 0.0033332848 0.00024354919 -2.1668689e-05 -184.94346 0 Loop time of 3.67644 on 1 procs for 288 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.943419897 -184.943462014 -184.943462014 Force two-norm initial, final = 0.0835459 1.42957e-05 Force max component initial, final = 0.0622973 1.3932e-05 Final line search alpha, max atom move = 1 1.3932e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.257 | 3.257 | 3.257 | 0.0 | 88.59 Neigh | 0.13267 | 0.13267 | 0.13267 | 0.0 | 3.61 Comm | 0.056397 | 0.056397 | 0.056397 | 0.0 | 1.53 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.02 Other | | 0.2297 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 19 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 : 766554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766554 -184.96459 -184.96459 -11.6563 23.999726 -4.0729067 -54.895719 -184.96459 0 766600 -184.96487 -184.96487 0.14450017 -1.4934261 0.48243826 1.4444884 -184.96487 0 766700 -184.9649 -184.9649 -0.65290444 -0.36302905 -1.122887 -0.47279724 -184.9649 0 766800 -184.9649 -184.9649 -0.062588397 0.054906085 -0.094849533 -0.14782174 -184.9649 0 766900 -184.9649 -184.9649 -0.016011286 0.0017071996 -0.021590852 -0.028150207 -184.9649 0 767000 -184.9649 -184.9649 0.00040519336 -0.00085711249 0.001382681 0.00069001159 -184.9649 0 767100 -184.9649 -184.9649 0.00020776044 0.0023679294 -0.0019027925 0.00015814447 -184.9649 0 767164 -184.9649 -184.9649 0.00023486733 0.00010718651 0.00046914369 0.00012827179 -184.9649 0 Loop time of 8.22794 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 = -184.964593203 -184.964903382 -184.964903382 Force two-norm initial, final = 0.253038 3.43058e-06 Force max component initial, final = 0.22946 1.96086e-06 Final line search alpha, max atom move = 1 1.96086e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9489 | 6.9489 | 6.9489 | 0.0 | 84.45 Neigh | 0.4947 | 0.4947 | 0.4947 | 0.0 | 6.01 Comm | 0.21535 | 0.21535 | 0.21535 | 0.0 | 2.62 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.01 Other | | 0.5676 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767164 -184.99707 -184.99707 -5.4726329 29.73247 2.0554536 -48.205822 -184.99707 0 767200 -184.9975 -184.9975 0.66866182 0.82101907 0.56616164 0.61880475 -184.9975 0 767300 -184.99752 -184.99752 0.80428203 0.70222279 0.90801794 0.80260534 -184.99752 0 767400 -184.99753 -184.99753 0.063913578 0.082095916 0.095837851 0.013806968 -184.99753 0 767500 -184.99753 -184.99753 0.017260455 0.013526827 -0.0045666664 0.042821206 -184.99753 0 767600 -184.99753 -184.99753 0.068799609 0.089690276 -0.009561262 0.12626981 -184.99753 0 767700 -184.99753 -184.99753 0.0010201128 -0.00028152641 0.0014702177 0.0018716473 -184.99753 0 767745 -184.99753 -184.99753 0.0007227245 0.00080610805 0.00073197549 0.00063008997 -184.99753 0 Loop time of 7.77257 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 = -184.997070403 -184.997530445 -184.997530445 Force two-norm initial, final = 0.241162 6.69609e-06 Force max component initial, final = 0.201472 3.36836e-06 Final line search alpha, max atom move = 1 3.36836e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6502 | 6.6502 | 6.6502 | 0.0 | 85.56 Neigh | 0.39539 | 0.39539 | 0.39539 | 0.0 | 5.09 Comm | 0.20752 | 0.20752 | 0.20752 | 0.0 | 2.67 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.02 Other | | 0.5181 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 106 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 : 767745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767745 -185.03933 -185.03933 -10.795966 36.545305 7.420489 -76.353691 -185.03933 0 767800 -185.04014 -185.04014 -3.5875184 -3.5278396 -7.8335356 0.59882001 -185.04014 0 767900 -185.0402 -185.0402 1.4011537 2.3598799 2.9928954 -1.1493142 -185.0402 0 768000 -185.04022 -185.04022 0.22849619 -0.35216754 -0.016594995 1.0542511 -185.04022 0 768100 -185.04022 -185.04022 -0.057131777 -0.047488252 -0.061980132 -0.061926949 -185.04022 0 768200 -185.04022 -185.04022 -0.00040716866 -0.00079381223 -0.0028089481 0.0023812543 -185.04022 0 768300 -185.04022 -185.04022 -0.0039805395 -0.0062191296 -0.0031928931 -0.0025295959 -185.04022 0 768400 -185.04022 -185.04022 -0.00099163842 -0.0013658963 -0.00068387629 -0.00092514269 -185.04022 0 768500 -185.04022 -185.04022 -2.9417478e-06 5.2787086e-05 2.8181166e-06 -6.4430446e-05 -185.04022 0 768600 -185.04022 -185.04022 -7.6269592e-06 -4.8428443e-06 -1.2651886e-05 -5.3861473e-06 -185.04022 0 768700 -185.04022 -185.04022 8.0522518e-07 2.0009101e-06 8.3398724e-07 -4.1922178e-07 -185.04022 0 768800 -185.04022 -185.04022 6.047977e-08 -4.0288316e-08 -3.2388359e-07 5.4561122e-07 -185.04022 0 768900 -185.04022 -185.04022 -2.6283252e-09 1.3400927e-08 2.7296274e-09 -2.401553e-08 -185.04022 0 769000 -185.04022 -185.04022 -8.7436418e-10 -1.1312122e-09 -3.3824531e-09 1.8905727e-09 -185.04022 0 769100 -185.04022 -185.04022 -2.7352545e-10 3.4113009e-11 -6.131762e-10 -2.4151315e-10 -185.04022 0 769125 -185.04022 -185.04022 7.3463078e-10 1.302934e-10 1.0964634e-09 9.771355e-10 -185.04022 0 Loop time of 18.5996 on 1 procs for 1380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.039328127 -185.040223493 -185.040223493 Force two-norm initial, final = 0.360234 7.42609e-12 Force max component initial, final = 0.319088 4.58175e-12 Final line search alpha, max atom move = 1 4.58175e-12 Iterations, force evaluations = 1380 2759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.349 | 15.349 | 15.349 | 0.0 | 82.52 Neigh | 1.5768 | 1.5768 | 1.5768 | 0.0 | 8.48 Comm | 0.49282 | 0.49282 | 0.49282 | 0.0 | 2.65 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.00 Modify | 0.035463 | 0.035463 | 0.035463 | 0.0 | 0.19 Other | | 1.145 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 287 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769125 -185.0904 -185.0904 -11.522667 42.868689 14.303591 -91.740282 -185.0904 0 769200 -185.0917 -185.0917 -5.9418378 -5.8285297 -7.575011 -4.4219728 -185.0917 0 769300 -185.09174 -185.09174 -1.7753128 -1.3520768 -1.1551894 -2.8186722 -185.09174 0 769400 -185.09176 -185.09176 -1.3488899 -0.85232785 -1.0470513 -2.1472906 -185.09176 0 769500 -185.09176 -185.09176 0.057159861 0.12307684 0.040112504 0.0082902367 -185.09176 0 769600 -185.09176 -185.09176 0.074936516 0.066755781 0.0068915961 0.15116217 -185.09176 0 769700 -185.09176 -185.09176 0.0063990127 0.012687601 -0.0075779276 0.014087365 -185.09176 0 769800 -185.09176 -185.09176 0.043053889 0.10434275 -0.026888979 0.051707894 -185.09176 0 769900 -185.09176 -185.09176 0.015215395 0.010674524 -0.013996165 0.048967825 -185.09176 0 770000 -185.09176 -185.09176 -2.4910097e-05 -1.7127562e-05 -4.2423384e-05 -1.5179345e-05 -185.09176 0 770025 -185.09176 -185.09176 1.2543989e-05 3.4074563e-06 2.1127704e-05 1.3096806e-05 -185.09176 0 Loop time of 12.8992 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 = -185.090403592 -185.091760327 -185.091760327 Force two-norm initial, final = 0.433461 1.33735e-07 Force max component initial, final = 0.383337 8.82703e-08 Final line search alpha, max atom move = 1 8.82703e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.466 | 10.466 | 10.466 | 0.0 | 81.14 Neigh | 1.3685 | 1.3685 | 1.3685 | 0.0 | 10.61 Comm | 0.32884 | 0.32884 | 0.32884 | 0.0 | 2.55 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0019128 | 0.0019128 | 0.0019128 | 0.0 | 0.01 Other | | 0.7335 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 334 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770025 -185.14931 -185.14931 -26.141003 38.746618 7.4394172 -124.60904 -185.14931 0 770100 -185.15124 -185.15124 -5.6376452 -7.6726881 -5.7479956 -3.4922519 -185.15124 0 770200 -185.15136 -185.15136 0.30729267 1.531276 0.59076637 -1.2001644 -185.15136 0 770300 -185.15137 -185.15137 -0.63265617 -0.30034736 -0.77926219 -0.81835896 -185.15137 0 770400 -185.15137 -185.15137 0.0920064 0.46407914 0.0084209299 -0.19648087 -185.15137 0 770500 -185.15137 -185.15137 -0.045691144 -0.085532512 -0.030067783 -0.021473137 -185.15137 0 770600 -185.15137 -185.15137 -0.076346141 -0.11886916 -0.0092159773 -0.10095329 -185.15137 0 770700 -185.15137 -185.15137 -0.013934662 -0.052109843 0.027083101 -0.016777243 -185.15137 0 770800 -185.15137 -185.15137 0.030364106 0.089405752 0.025135709 -0.023449144 -185.15137 0 770900 -185.15137 -185.15137 0.0016262429 0.0020512957 0.0026730499 0.0001543831 -185.15137 0 771000 -185.15137 -185.15137 -1.2129141e-05 1.8848936e-05 -0.00012220738 6.6971024e-05 -185.15137 0 771100 -185.15137 -185.15137 1.6998224e-05 1.0031397e-05 2.3632576e-05 1.73307e-05 -185.15137 0 771137 -185.15137 -185.15137 5.5025846e-08 2.2558882e-07 1.414742e-07 -2.0198549e-07 -185.15137 0 Loop time of 14.8423 on 1 procs for 1112 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.149308082 -185.151370917 -185.151370917 Force two-norm initial, final = 0.552807 1.50789e-08 Force max component initial, final = 0.520584 3.62811e-09 Final line search alpha, max atom move = 0.5 1.81406e-09 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.476 | 12.476 | 12.476 | 0.0 | 84.06 Neigh | 1.0128 | 1.0128 | 1.0128 | 0.0 | 6.82 Comm | 0.57446 | 0.57446 | 0.57446 | 0.0 | 3.87 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0023324 | 0.0023324 | 0.0023324 | 0.0 | 0.02 Other | | 0.7766 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 187 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 : 771137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771137 -185.21487 -185.21487 -28.103136 39.044987 6.8760101 -130.2304 -185.21487 0 771200 -185.21718 -185.21718 -0.40482109 1.2864741 1.9032537 -4.4041911 -185.21718 0 771300 -185.21737 -185.21737 -5.6645649 -4.5816663 -5.8322307 -6.5797977 -185.21737 0 771400 -185.21741 -185.21741 0.76933311 2.210684 2.4074921 -2.3101767 -185.21741 0 771500 -185.21742 -185.21742 0.083646278 -0.30117786 -0.64184543 1.1939621 -185.21742 0 771600 -185.21742 -185.21742 -0.075439166 -0.12073885 -0.043889441 -0.061689204 -185.21742 0 771700 -185.21743 -185.21743 -0.1094894 -0.091866658 -0.15536424 -0.081237287 -185.21743 0 771800 -185.21743 -185.21743 0.039962873 -0.06732594 0.057491854 0.12972271 -185.21743 0 771900 -185.21743 -185.21743 -0.15426676 -0.24044573 -0.13347595 -0.088878598 -185.21743 0 772000 -185.21743 -185.21743 -0.01880683 -0.0087883458 -0.029366495 -0.01826565 -185.21743 0 772100 -185.21743 -185.21743 -0.0033717777 -0.0035475566 -0.003215661 -0.0033521156 -185.21743 0 772200 -185.21743 -185.21743 0.00023809507 -0.0077473651 0.0076081648 0.00085348548 -185.21743 0 772300 -185.21743 -185.21743 0.00023935023 0.00018622261 0.00029686197 0.00023496612 -185.21743 0 772400 -185.21743 -185.21743 -5.8631911e-07 -3.071865e-06 1.4463532e-06 -1.3344553e-07 -185.21743 0 772404 -185.21743 -185.21743 1.129668e-05 -1.3119287e-05 1.6288904e-05 3.0720423e-05 -185.21743 0 Loop time of 18.324 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 = -185.214866976 -185.217426093 -185.217426093 Force two-norm initial, final = 0.57638 1.56109e-07 Force max component initial, final = 0.543916 1.28325e-07 Final line search alpha, max atom move = 1 1.28325e-07 Iterations, force evaluations = 1267 2533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.333 | 14.333 | 14.333 | 0.0 | 78.22 Neigh | 2.2737 | 2.2737 | 2.2737 | 0.0 | 12.41 Comm | 0.68889 | 0.68889 | 0.68889 | 0.0 | 3.76 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.022942 | 0.022942 | 0.022942 | 0.0 | 0.13 Other | | 1.005 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 508 Dangerous builds = 406 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772404 -185.2853 -185.2853 -23.521394 40.63795 16.329701 -127.53183 -185.2853 0 772500 -185.28782 -185.28782 0.8152152 2.1940906 3.3040884 -3.0525334 -185.28782 0 772600 -185.28791 -185.28791 1.043448 1.1342381 1.0586993 0.93740658 -185.28791 0 772700 -185.28793 -185.28793 0.81572614 0.87193084 2.6032085 -1.027961 -185.28793 0 772800 -185.28793 -185.28793 -0.0019396386 -0.032393261 -0.072180526 0.098754871 -185.28793 0 772900 -185.28793 -185.28793 -0.064561632 -0.0061799079 -0.2706904 0.083185409 -185.28793 0 773000 -185.28793 -185.28793 0.048360025 0.081172538 0.03273754 0.031169998 -185.28793 0 773100 -185.28793 -185.28793 -0.11186161 -0.074442485 -0.15134482 -0.10979751 -185.28793 0 773200 -185.28793 -185.28793 -0.043818261 -0.064009878 -0.038811762 -0.028633143 -185.28793 0 773300 -185.28793 -185.28793 2.4852712e-05 -0.00068811818 0.036034745 -0.035272069 -185.28793 0 773400 -185.28793 -185.28793 0.00048154321 -0.002753202 0.040446518 -0.036248686 -185.28793 0 773500 -185.28793 -185.28793 -0.0064043436 -0.0041635398 -0.0050873707 -0.0099621203 -185.28793 0 773600 -185.28793 -185.28793 -0.00012844997 0.00014149904 -0.00012491573 -0.00040193321 -185.28793 0 Loop time of 16.3171 on 1 procs for 1196 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 = -185.28529791 -185.287931654 -185.287931654 Force two-norm initial, final = 0.57136 2.42599e-06 Force max component initial, final = 0.53244 1.67839e-06 Final line search alpha, max atom move = 1 1.67839e-06 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.522 | 13.522 | 13.522 | 0.0 | 82.87 Neigh | 1.0574 | 1.0574 | 1.0574 | 0.0 | 6.48 Comm | 0.6493 | 0.6493 | 0.6493 | 0.0 | 3.98 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.022887 | 0.022887 | 0.022887 | 0.0 | 0.14 Other | | 1.065 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22469 ave 22469 max 22469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22469 Ave neighs/atom = 193.698 Neighbor list builds = 264 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773600 -185.35666 -185.35666 -31.820202 33.12595 12.380351 -140.96691 -185.35666 0 773700 -185.35955 -185.35955 -0.95696046 -2.180867 -0.13901754 -0.55099687 -185.35955 0 773800 -185.35962 -185.35962 1.5213261 1.5582578 1.3224111 1.6833095 -185.35962 0 773900 -185.35962 -185.35962 -0.20054467 -0.058950806 0.28380025 -0.82648347 -185.35962 0 774000 -185.35963 -185.35963 -0.00048631002 0.002927948 -0.00030397795 -0.0040829001 -185.35963 0 774100 -185.35963 -185.35963 0.00011612331 9.0674119e-05 0.00015517649 0.00010251932 -185.35963 0 774200 -185.35963 -185.35963 9.5493049e-05 6.7759236e-05 9.6841186e-05 0.00012187872 -185.35963 0 774248 -185.35963 -185.35963 3.6396474e-07 3.8728291e-07 3.3182787e-07 3.7278345e-07 -185.35963 0 Loop time of 8.97923 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.356658751 -185.359625435 -185.359625435 Force two-norm initial, final = 0.614813 3.36125e-09 Force max component initial, final = 0.588362 1.61546e-09 Final line search alpha, max atom move = 1 1.61546e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5409 | 7.5409 | 7.5409 | 0.0 | 83.98 Neigh | 0.52978 | 0.52978 | 0.52978 | 0.0 | 5.90 Comm | 0.20351 | 0.20351 | 0.20351 | 0.0 | 2.27 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.02 Other | | 0.7034 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 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 : 774248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774248 -185.42582 -185.42582 -18.580099 37.891412 21.907846 -115.53956 -185.42582 0 774300 -185.42798 -185.42798 2.5846026 17.890538 1.3726996 -11.50943 -185.42798 0 774400 -185.42808 -185.42808 1.7372282 0.50675908 0.57269684 4.1322287 -185.42808 0 774500 -185.42811 -185.42811 2.1407807 1.5290124 0.9321473 3.9611824 -185.42811 0 774600 -185.42812 -185.42812 -0.024541116 -0.046795006 -0.047351695 0.020523351 -185.42812 0 774700 -185.42813 -185.42813 -0.26382537 -0.032808047 -0.40402099 -0.35464706 -185.42813 0 774800 -185.42813 -185.42813 -0.25647685 -0.4034279 -0.037164722 -0.32883793 -185.42813 0 774900 -185.42813 -185.42813 -0.052291799 -0.0017646469 -0.094256073 -0.060854677 -185.42813 0 775000 -185.42813 -185.42813 0.080601432 0.10759224 0.0021763489 0.13203571 -185.42813 0 775100 -185.42813 -185.42813 0.00072980949 -0.0016218129 0.00071892938 0.003092312 -185.42813 0 775176 -185.42813 -185.42813 0.00073938046 0.0012323171 0.00077841569 0.0002074086 -185.42813 0 Loop time of 13.9275 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.425822808 -185.428126115 -185.428126115 Force two-norm initial, final = 0.523898 6.20784e-06 Force max component initial, final = 0.482064 5.13932e-06 Final line search alpha, max atom move = 1 5.13932e-06 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 76.10 Neigh | 2.0609 | 2.0609 | 2.0609 | 0.0 | 14.80 Comm | 0.43736 | 0.43736 | 0.43736 | 0.0 | 3.14 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022329 | 0.022329 | 0.022329 | 0.0 | 0.16 Other | | 0.8075 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 463 Dangerous builds = 385 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775176 -185.48791 -185.48791 -18.330003 23.991992 26.958824 -105.94083 -185.48791 0 775200 -185.48944 -185.48944 -31.722301 -36.552303 -37.012897 -21.601703 -185.48944 0 775300 -185.48978 -185.48978 2.6500876 4.0646282 4.0935469 -0.20791226 -185.48978 0 775400 -185.48984 -185.48984 1.6067781 2.1484617 2.2166696 0.45520291 -185.48984 0 775500 -185.48984 -185.48984 -0.12585831 -0.15627649 -0.15916757 -0.062130875 -185.48984 0 775600 -185.48984 -185.48984 -0.03396228 -0.028582881 -0.01582234 -0.05748162 -185.48984 0 775700 -185.48984 -185.48984 -0.025891365 0.0017704759 -0.0038494158 -0.075595156 -185.48984 0 775800 -185.48984 -185.48984 -0.016756145 -0.0055622777 -0.056478465 0.011772307 -185.48984 0 775900 -185.48984 -185.48984 0.093614142 0.14091256 0.15500349 -0.015073625 -185.48984 0 776000 -185.48984 -185.48984 0.020564585 0.015056861 0.072713882 -0.026076987 -185.48984 0 776100 -185.48984 -185.48984 0.010676922 -0.00037665529 0.0037707379 0.028636683 -185.48984 0 776200 -185.48984 -185.48984 0.022520034 0.023870414 0.036521859 0.0071678288 -185.48984 0 776300 -185.48984 -185.48984 0.0002465627 0.00033763897 -0.0045135919 0.004915641 -185.48984 0 776400 -185.48984 -185.48984 4.5300723e-06 1.0142469e-05 4.4435476e-06 -9.9579971e-07 -185.48984 0 776500 -185.48984 -185.48984 2.9028385e-07 4.0437882e-07 8.8706158e-07 -4.2058884e-07 -185.48984 0 776600 -185.48984 -185.48984 -4.247094e-09 -3.2046701e-09 -3.5373699e-09 -5.999242e-09 -185.48984 0 776609 -185.48984 -185.48984 1.4954435e-10 -2.6114072e-10 5.0774819e-10 2.0202556e-10 -185.48984 0 Loop time of 20.1451 on 1 procs for 1433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.487905566 -185.489844787 -185.489844787 Force two-norm initial, final = 0.474374 7.7663e-12 Force max component initial, final = 0.44193 2.11745e-12 Final line search alpha, max atom move = 1 2.11745e-12 Iterations, force evaluations = 1433 2866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.193 | 16.193 | 16.193 | 0.0 | 80.38 Neigh | 1.9449 | 1.9449 | 1.9449 | 0.0 | 9.65 Comm | 0.69772 | 0.69772 | 0.69772 | 0.0 | 3.46 Output | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.00 Modify | 0.0028787 | 0.0028787 | 0.0028787 | 0.0 | 0.01 Other | | 1.306 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 442 Dangerous builds = 392 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776609 -185.54019 -185.54019 -17.24255 6.4602177 29.566315 -87.754184 -185.54019 0 776700 -185.54148 -185.54148 2.2201051 4.2776665 3.5476911 -1.1650424 -185.54148 0 776800 -185.54151 -185.54151 1.5405432 0.6948272 0.7219559 3.2048465 -185.54151 0 776900 -185.54152 -185.54152 1.5410186 0.88762959 0.97542887 2.7599973 -185.54152 0 777000 -185.54153 -185.54153 0.23760754 0.60707416 0.58997654 -0.48422808 -185.54153 0 777100 -185.54153 -185.54153 0.032463123 0.068388008 0.033031526 -0.0040301659 -185.54153 0 777200 -185.54153 -185.54153 0.016016729 0.025688328 0.016870839 0.0054910202 -185.54153 0 777300 -185.54153 -185.54153 0.030888031 0.039057665 0.032586716 0.021019713 -185.54153 0 777400 -185.54153 -185.54153 0.0056319189 0.0013726785 0.01303465 0.0024884285 -185.54153 0 777481 -185.54153 -185.54153 -7.7523631e-05 3.8099384e-05 2.6983264e-06 -0.0002733686 -185.54153 0 Loop time of 12.7383 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.540188795 -185.541528216 -185.541528216 Force two-norm initial, final = 0.393425 1.18795e-06 Force max component initial, final = 0.365987 1.14034e-06 Final line search alpha, max atom move = 1 1.14034e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8757 | 9.8757 | 9.8757 | 0.0 | 77.53 Neigh | 1.551 | 1.551 | 1.551 | 0.0 | 12.18 Comm | 0.42401 | 0.42401 | 0.42401 | 0.0 | 3.33 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.018121 | 0.018121 | 0.018121 | 0.0 | 0.14 Other | | 0.8692 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 363 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777481 -185.57896 -185.57896 -14.924997 -11.458375 31.138563 -64.455177 -185.57896 0 777500 -185.57958 -185.57958 -1.9232036 -0.71751716 -2.3152788 -2.7368149 -185.57958 0 777600 -185.5797 -185.5797 -0.092650796 -0.0405368 -0.01783219 -0.2195834 -185.5797 0 777700 -185.5797 -185.5797 0.29803741 0.48162166 0.37128836 0.041202197 -185.5797 0 777800 -185.5797 -185.5797 0.0099039089 -0.0036704409 -0.0094026997 0.042784867 -185.5797 0 777900 -185.5797 -185.5797 -0.0081183889 -0.0077247507 -0.0072676865 -0.0093627294 -185.5797 0 778000 -185.5797 -185.5797 -0.00013127444 -0.00021550618 -4.0573859e-05 -0.00013774328 -185.5797 0 778100 -185.5797 -185.5797 -1.4959135e-06 1.1094997e-05 -9.5849472e-06 -5.9977904e-06 -185.5797 0 778153 -185.5797 -185.5797 7.3484336e-08 8.1533449e-07 2.7786988e-08 -6.2266847e-07 -185.5797 0 Loop time of 8.82768 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 = -185.578957571 -185.579703536 -185.579703536 Force two-norm initial, final = 0.306739 4.51185e-09 Force max component initial, final = 0.268773 3.39956e-09 Final line search alpha, max atom move = 1 3.39956e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6593 | 7.6593 | 7.6593 | 0.0 | 86.76 Neigh | 0.49409 | 0.49409 | 0.49409 | 0.0 | 5.60 Comm | 0.17854 | 0.17854 | 0.17854 | 0.0 | 2.02 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.01 Other | | 0.4941 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 778153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778153 -185.60191 -185.60191 -7.6834818 -23.400136 37.787684 -37.437993 -185.60191 0 778200 -185.60217 -185.60217 0.59661449 0.83714878 0.60478505 0.34790963 -185.60217 0 778300 -185.60219 -185.60219 -0.31249653 0.088249928 -0.01002538 -1.0157141 -185.60219 0 778400 -185.60219 -185.60219 -0.042703996 -0.046822052 -0.0064311586 -0.074858778 -185.60219 0 778500 -185.60219 -185.60219 0.00051714333 0.00015031268 -0.00034239631 0.0017435136 -185.60219 0 778600 -185.60219 -185.60219 -0.00036751814 0.00037601059 0.00081163794 -0.0022902029 -185.60219 0 778700 -185.60219 -185.60219 -1.3630966e-05 -1.3097481e-05 -1.3763357e-05 -1.403206e-05 -185.60219 0 778800 -185.60219 -185.60219 -5.2852151e-07 1.0816823e-06 -2.4329896e-06 -2.3425717e-07 -185.60219 0 778900 -185.60219 -185.60219 -1.9102072e-08 -3.8860343e-08 -5.1624954e-08 3.3179082e-08 -185.60219 0 779000 -185.60219 -185.60219 -1.6335212e-09 1.4099949e-09 -9.3187242e-09 3.0081655e-09 -185.60219 0 779100 -185.60219 -185.60219 1.3998461e-09 1.970087e-09 1.4578874e-09 7.715639e-10 -185.60219 0 779200 -185.60219 -185.60219 -7.8075467e-10 -1.3785902e-09 -2.5412258e-09 1.577552e-09 -185.60219 0 779299 -185.60219 -185.60219 2.8236793e-10 4.7426636e-10 -1.4294779e-10 5.1578522e-10 -185.60219 0 Loop time of 14.8405 on 1 procs for 1146 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.601909167 -185.602188374 -185.602188374 Force two-norm initial, final = 0.244231 3.72878e-12 Force max component initial, final = 0.157551 2.15069e-12 Final line search alpha, max atom move = 1 2.15069e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.951 | 12.951 | 12.951 | 0.0 | 87.27 Neigh | 0.4472 | 0.4472 | 0.4472 | 0.0 | 3.01 Comm | 0.37446 | 0.37446 | 0.37446 | 0.0 | 2.52 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.0022562 | 0.0022562 | 0.0022562 | 0.0 | 0.02 Other | | 1.065 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779299 -185.60889 -185.60889 -2.4081323 -37.481744 41.250502 -10.993154 -185.60889 0 779300 -185.60893 -185.60893 3.5490159 4.240166 -0.88514816 7.2920297 -185.60893 0 779400 -185.60896 -185.60896 -0.023233833 0.034751891 -0.17741192 0.072958527 -185.60896 0 779500 -185.60896 -185.60896 0.048396118 -0.069454788 0.020059765 0.19458338 -185.60896 0 779600 -185.60896 -185.60896 0.011969955 -0.11589594 -0.041208869 0.19301468 -185.60896 0 779700 -185.60896 -185.60896 -0.0073359623 -0.0037281428 -0.013208177 -0.005071567 -185.60896 0 779800 -185.60896 -185.60896 -0.00017809129 -0.00018252206 -0.00019983401 -0.0001519178 -185.60896 0 779810 -185.60896 -185.60896 -3.0825724e-05 -4.4230587e-05 -3.4580895e-05 -1.3665689e-05 -185.60896 0 Loop time of 6.52581 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 = -185.608891483 -185.608962549 -185.608962549 Force two-norm initial, final = 0.23708 3.72592e-07 Force max component initial, final = 0.171977 1.84441e-07 Final line search alpha, max atom move = 1 1.84441e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7792 | 5.7792 | 5.7792 | 0.0 | 88.56 Neigh | 0.17298 | 0.17298 | 0.17298 | 0.0 | 2.65 Comm | 0.14558 | 0.14558 | 0.14558 | 0.0 | 2.23 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021401 | 0.021401 | 0.021401 | 0.0 | 0.33 Other | | 0.4064 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 779810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779810 -185.60177 -185.60177 -1.7824572 -56.900774 43.039367 8.5140355 -185.60177 0 779900 -185.60186 -185.60186 0.25054106 0.41356265 0.26303659 0.07502394 -185.60186 0 780000 -185.60186 -185.60186 -0.021698141 -0.15662943 0.25216024 -0.16062524 -185.60186 0 780100 -185.60186 -185.60186 -0.020803213 -0.13806322 0.034689707 0.040963876 -185.60186 0 780200 -185.60186 -185.60186 0.054236662 0.11447003 0.0036158441 0.044624107 -185.60186 0 780300 -185.60186 -185.60186 0.00021271828 0.00030388522 0.00028003946 5.4230169e-05 -185.60186 0 780400 -185.60186 -185.60186 7.0062746e-06 5.5234019e-06 9.6261678e-06 5.869254e-06 -185.60186 0 780500 -185.60186 -185.60186 4.5386491e-07 4.2254975e-07 4.5900187e-07 4.8004312e-07 -185.60186 0 780600 -185.60186 -185.60186 1.1883918e-08 4.5270095e-08 -1.8720516e-08 9.1021744e-09 -185.60186 0 780700 -185.60186 -185.60186 -3.0935278e-09 -5.0976684e-09 -1.3770035e-09 -2.8059116e-09 -185.60186 0 780727 -185.60186 -185.60186 -1.6170172e-10 1.4069795e-09 -1.1648321e-09 -7.2725255e-10 -185.60186 0 Loop time of 11.5455 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.601765251 -185.60185596 -185.60185596 Force two-norm initial, final = 0.299732 1.27863e-11 Force max component initial, final = 0.237219 5.86767e-12 Final line search alpha, max atom move = 1 5.86767e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 90.25 Neigh | 0.012212 | 0.012212 | 0.012212 | 0.0 | 0.11 Comm | 0.25503 | 0.25503 | 0.25503 | 0.0 | 2.21 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.02 Other | | 0.8567 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780727 -185.58377 -185.58377 1.8600927 -64.583682 43.019673 27.144287 -185.58377 0 780800 -185.584 -185.584 1.2320669 1.4168707 3.4301624 -1.1508324 -185.584 0 780900 -185.584 -185.584 -0.1075631 -0.050637266 -0.11553369 -0.15651834 -185.584 0 781000 -185.584 -185.584 -0.32089582 -0.33874226 -0.32969898 -0.2942462 -185.584 0 781100 -185.584 -185.584 -0.028601371 -0.1958631 0.043963116 0.06609587 -185.584 0 781200 -185.584 -185.584 0.0037101197 -0.013986188 0.05529931 -0.030182763 -185.584 0 781300 -185.584 -185.584 -7.7002037e-05 0.00034740551 -0.0023392486 0.0017608369 -185.584 0 781400 -185.584 -185.584 -3.6617772e-06 -2.2227544e-05 8.3057329e-05 -7.1815117e-05 -185.584 0 781500 -185.584 -185.584 -3.0141282e-07 -6.5176447e-07 2.360786e-07 -4.8855258e-07 -185.584 0 781502 -185.584 -185.584 3.6914849e-08 1.665303e-07 -1.3663523e-07 8.0849483e-08 -185.584 0 Loop time of 10.0447 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.583765441 -185.583999812 -185.583999812 Force two-norm initial, final = 0.343657 2.01476e-09 Force max component initial, final = 0.269245 6.9454e-10 Final line search alpha, max atom move = 0.5 3.4727e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1206 | 9.1206 | 9.1206 | 0.0 | 90.80 Neigh | 0.11078 | 0.11078 | 0.11078 | 0.0 | 1.10 Comm | 0.13747 | 0.13747 | 0.13747 | 0.0 | 1.37 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0016022 | 0.0016022 | 0.0016022 | 0.0 | 0.02 Other | | 0.674 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 781502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781502 -185.55849 -185.55849 8.4790057 -59.634388 41.148705 43.922701 -185.55849 0 781600 -185.55888 -185.55888 -0.62210348 3.1758131 -0.17584976 -4.8662738 -185.55888 0 781700 -185.55889 -185.55889 0.15640007 -0.72273825 0.29488241 0.89705605 -185.55889 0 781800 -185.55889 -185.55889 0.0083915438 0.025022898 0.055910485 -0.055758752 -185.55889 0 781900 -185.55889 -185.55889 -0.0027030143 -0.0033248168 -0.0034850877 -0.0012991384 -185.55889 0 781979 -185.55889 -185.55889 0.0012433544 0.0010830051 0.00060597542 0.0020410827 -185.55889 0 Loop time of 6.55101 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.558489321 -185.558887412 -185.558887412 Force two-norm initial, final = 0.355045 1.05523e-05 Force max component initial, final = 0.248616 8.5084e-06 Final line search alpha, max atom move = 1 8.5084e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.171 | 5.171 | 5.171 | 0.0 | 78.93 Neigh | 0.62354 | 0.62354 | 0.62354 | 0.0 | 9.52 Comm | 0.29729 | 0.29729 | 0.29729 | 0.0 | 4.54 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.01 Other | | 0.4581 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 117 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 : 781979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781979 -185.52936 -185.52936 10.057944 -57.883849 37.540443 50.517238 -185.52936 0 782000 -185.52976 -185.52976 -1.3560206 3.5501369 -4.2094809 -3.4087178 -185.52976 0 782100 -185.52982 -185.52982 -0.013514386 0.44692976 -3.805178 3.3177051 -185.52982 0 782200 -185.52984 -185.52984 0.11718512 0.72629404 -0.41602694 0.041288257 -185.52984 0 782300 -185.52984 -185.52984 -0.12774543 0.072724804 -0.24322584 -0.21273527 -185.52984 0 782400 -185.52984 -185.52984 0.12674362 0.11433942 0.18770468 0.078186767 -185.52984 0 782500 -185.52984 -185.52984 0.0015152483 -0.0030199211 0.0015162589 0.0060494072 -185.52984 0 782590 -185.52984 -185.52984 0.00096172961 0.0013921598 0.0037462662 -0.0022532372 -185.52984 0 Loop time of 8.46479 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.529358991 -185.52984195 -185.52984195 Force two-norm initial, final = 0.358832 1.91447e-05 Force max component initial, final = 0.241336 1.56172e-05 Final line search alpha, max atom move = 1 1.56172e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2144 | 7.2144 | 7.2144 | 0.0 | 85.23 Neigh | 0.40569 | 0.40569 | 0.40569 | 0.0 | 4.79 Comm | 0.25411 | 0.25411 | 0.25411 | 0.0 | 3.00 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.01 Other | | 0.5891 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782590 -185.49982 -185.49982 14.526738 -49.618758 37.959731 55.239239 -185.49982 0 782600 -185.50016 -185.50016 3.5321876 4.5360796 -7.8054927 13.865976 -185.50016 0 782700 -185.50031 -185.50031 -2.1675725 -1.422089 -1.2685355 -3.8120929 -185.50031 0 782800 -185.50033 -185.50033 -1.623818 -0.90863197 -1.3571869 -2.6056353 -185.50033 0 782900 -185.50033 -185.50033 -0.60403392 -0.21434963 -0.090253609 -1.5074985 -185.50033 0 783000 -185.50033 -185.50033 -0.0070699812 -0.0085156628 -0.0047018924 -0.0079923884 -185.50033 0 783100 -185.50033 -185.50033 -0.0098937019 -0.028689411 -0.012900467 0.011908773 -185.50033 0 783200 -185.50033 -185.50033 -0.0039646598 -0.0084682905 -0.0043106363 0.00088494737 -185.50033 0 783300 -185.50034 -185.50034 -0.0034167682 -0.022075869 -0.018416398 0.030241962 -185.50034 0 783400 -185.50034 -185.50034 -0.00011521017 0.00098231276 -0.00080785727 -0.00052008601 -185.50034 0 783500 -185.50034 -185.50034 -0.0001228919 -0.00072404275 -0.00031719257 0.00067255962 -185.50034 0 783600 -185.50034 -185.50034 -3.4179088e-06 -6.3781201e-06 7.6721776e-08 -3.952328e-06 -185.50034 0 783700 -185.50034 -185.50034 -1.2282294e-06 1.2218814e-06 8.7090969e-07 -5.7774794e-06 -185.50034 0 783706 -185.50034 -185.50034 -2.0034614e-06 -3.2287066e-06 -3.0346152e-06 2.5293768e-07 -185.50034 0 Loop time of 15.5018 on 1 procs for 1116 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.499824755 -185.500335022 -185.500335022 Force two-norm initial, final = 0.350194 2.09613e-08 Force max component initial, final = 0.23033 1.34684e-08 Final line search alpha, max atom move = 1 1.34684e-08 Iterations, force evaluations = 1116 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.666 | 12.666 | 12.666 | 0.0 | 81.70 Neigh | 1.3607 | 1.3607 | 1.3607 | 0.0 | 8.78 Comm | 0.47386 | 0.47386 | 0.47386 | 0.0 | 3.06 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.043089 | 0.043089 | 0.043089 | 0.0 | 0.28 Other | | 0.9581 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 304 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783706 -185.47344 -185.47344 15.557866 -36.972414 32.806431 50.83958 -185.47344 0 783800 -185.47383 -185.47383 -1.9324105 -4.0427893 -0.97624318 -0.77819893 -185.47383 0 783900 -185.47385 -185.47385 0.038027518 0.025304223 0.093447841 -0.0046695098 -185.47385 0 784000 -185.47385 -185.47385 0.13938959 0.31839228 0.074237892 0.025538585 -185.47385 0 784100 -185.47385 -185.47385 0.036305092 -0.030361938 0.029413178 0.10986403 -185.47385 0 784200 -185.47385 -185.47385 0.017589441 0.0034516334 0.033099693 0.016216998 -185.47385 0 784300 -185.47385 -185.47385 0.0012818842 0.00010233132 0.0027914175 0.00095190385 -185.47385 0 784400 -185.47385 -185.47385 3.6483006e-05 -0.00047844207 0.00035073984 0.00023715125 -185.47385 0 784500 -185.47385 -185.47385 -5.8835226e-05 -0.0013237148 0.00068257856 0.00046463054 -185.47385 0 784573 -185.47385 -185.47385 0.00072100328 0.0017187281 0.00013003129 0.00031425049 -185.47385 0 Loop time of 11.6593 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 = -185.473439981 -185.473854554 -185.473854554 Force two-norm initial, final = 0.2981 7.569e-06 Force max component initial, final = 0.212012 7.17002e-06 Final line search alpha, max atom move = 1 7.17002e-06 Iterations, force evaluations = 867 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6866 | 9.6866 | 9.6866 | 0.0 | 83.08 Neigh | 0.88184 | 0.88184 | 0.88184 | 0.0 | 7.56 Comm | 0.31595 | 0.31595 | 0.31595 | 0.0 | 2.71 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0017846 | 0.0017846 | 0.0017846 | 0.0 | 0.02 Other | | 0.7728 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 161 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 : 784573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784573 -185.45341 -185.45341 0.91782453 -46.831419 17.751713 31.833179 -185.45341 0 784600 -185.45359 -185.45359 0.45129234 0.019484159 0.89591561 0.43847725 -185.45359 0 784700 -185.45361 -185.45361 -0.13683139 -0.051265585 -0.45911025 0.099881677 -185.45361 0 784800 -185.45361 -185.45361 -0.22800973 -0.30184984 -0.32421748 -0.057961874 -185.45361 0 784900 -185.45361 -185.45361 -0.090497277 -0.1034212 -0.022717904 -0.14535273 -185.45361 0 785000 -185.45361 -185.45361 -0.0035414085 -0.010140073 0.00018984697 -0.00067399986 -185.45361 0 785100 -185.45361 -185.45361 -0.0056580009 -0.0071544644 -0.0042143935 -0.0056051448 -185.45361 0 785200 -185.45361 -185.45361 -8.3484915e-06 -1.5430468e-05 -1.3954079e-06 -8.219599e-06 -185.45361 0 785300 -185.45361 -185.45361 -2.4263316e-09 1.2707275e-07 -2.1691255e-07 8.2560802e-08 -185.45361 0 785321 -185.45361 -185.45361 1.1992149e-07 1.4514774e-07 1.3127214e-07 8.3344587e-08 -185.45361 0 Loop time of 9.68706 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 = -185.453406276 -185.453610763 -185.453610763 Force two-norm initial, final = 0.249014 1.19582e-09 Force max component initial, final = 0.195324 6.05536e-10 Final line search alpha, max atom move = 1 6.05536e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.647 | 8.647 | 8.647 | 0.0 | 89.26 Neigh | 0.061904 | 0.061904 | 0.061904 | 0.0 | 0.64 Comm | 0.22101 | 0.22101 | 0.22101 | 0.0 | 2.28 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.02 Other | | 0.7553 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785321 -185.44075 -185.44075 14.399342 -3.0900294 13.197191 33.090865 -185.44075 0 785400 -185.44089 -185.44089 0.166487 0.11200385 0.090572213 0.29688493 -185.44089 0 785500 -185.44089 -185.44089 0.032895074 0.056998091 0.18992357 -0.14823644 -185.44089 0 785600 -185.44089 -185.44089 -0.011224864 -0.092022185 -0.066033285 0.12438088 -185.44089 0 785700 -185.44089 -185.44089 0.013627546 0.016465959 0.016646772 0.0077699075 -185.44089 0 785800 -185.44089 -185.44089 -0.0011933201 0.00040249345 -0.0087307607 0.0047483069 -185.44089 0 785855 -185.44089 -185.44089 6.8097608e-05 0.00011261581 -0.00051871101 0.00061038802 -185.44089 0 Loop time of 7.02301 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.440753024 -185.440892489 -185.440892489 Force two-norm initial, final = 0.150636 5.01752e-06 Force max component initial, final = 0.138017 2.54586e-06 Final line search alpha, max atom move = 1 2.54586e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2036 | 6.2036 | 6.2036 | 0.0 | 88.33 Neigh | 0.22181 | 0.22181 | 0.22181 | 0.0 | 3.16 Comm | 0.088249 | 0.088249 | 0.088249 | 0.0 | 1.26 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.02 Other | | 0.5081 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 60 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 : 785855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785855 -185.43588 -185.43588 7.6832312 2.3237832 5.2828587 15.443052 -185.43588 0 785900 -185.43591 -185.43591 0.93800593 0.91244701 1.1019025 0.79966831 -185.43591 0 786000 -185.43592 -185.43592 0.0012560929 0.0020863274 -0.10744695 0.1091289 -185.43592 0 786100 -185.43592 -185.43592 0.020919264 0.022744707 0.012033193 0.027979893 -185.43592 0 786200 -185.43592 -185.43592 0.00013850914 -0.0048678689 -0.00056108403 0.0058444804 -185.43592 0 786300 -185.43592 -185.43592 0.000125316 -0.00079431611 -0.00037058892 0.001540853 -185.43592 0 786400 -185.43592 -185.43592 -1.1352997e-05 -1.4072582e-05 -1.6826115e-05 -3.1602933e-06 -185.43592 0 786500 -185.43592 -185.43592 1.2599544e-08 -2.2091189e-07 4.5040869e-07 -1.9169816e-07 -185.43592 0 786600 -185.43592 -185.43592 3.2864351e-10 -4.0166237e-09 5.9103024e-09 -9.0774815e-10 -185.43592 0 786676 -185.43592 -185.43592 1.1204549e-10 -7.2720621e-11 1.3867291e-09 -9.7787199e-10 -185.43592 0 Loop time of 10.5981 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 = -185.435882829 -185.435918036 -185.435918036 Force two-norm initial, final = 0.0695095 8.25741e-12 Force max component initial, final = 0.0644187 5.78491e-12 Final line search alpha, max atom move = 1 5.78491e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1382 | 9.1382 | 9.1382 | 0.0 | 86.22 Neigh | 0.31112 | 0.31112 | 0.31112 | 0.0 | 2.94 Comm | 0.40466 | 0.40466 | 0.40466 | 0.0 | 3.82 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.022063 | 0.022063 | 0.022063 | 0.0 | 0.21 Other | | 0.7217 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 54 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 : 786676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786676 -185.43886 -185.43886 -3.0902774 -1.7796623 -4.5623347 -2.9288352 -185.43886 0 786700 -185.43887 -185.43887 -0.44434423 -0.56413813 -0.10972183 -0.65917274 -185.43887 0 786800 -185.43887 -185.43887 -0.031239433 -0.054216893 0.13882376 -0.17832516 -185.43887 0 786900 -185.43887 -185.43887 0.0085608121 0.022119639 0.015719766 -0.012156969 -185.43887 0 787000 -185.43887 -185.43887 0.027757604 0.021593819 0.026095687 0.035583306 -185.43887 0 787100 -185.43887 -185.43887 -0.003468481 -0.019578435 -0.013173055 0.022346047 -185.43887 0 787200 -185.43887 -185.43887 -0.0037503078 -0.0016731971 0.012777741 -0.022355467 -185.43887 0 787300 -185.43887 -185.43887 0.0088581803 -0.0020851377 0.008374506 0.020285173 -185.43887 0 787400 -185.43887 -185.43887 0.00010004611 -0.00024749461 -0.00015995339 0.00070758634 -185.43887 0 787478 -185.43887 -185.43887 0.00018958386 -0.00013562343 0.00049568636 0.00020868864 -185.43887 0 Loop time of 10.0847 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.438862252 -185.43886989 -185.43886989 Force two-norm initial, final = 0.0246022 2.66398e-06 Force max component initial, final = 0.0190325 2.06781e-06 Final line search alpha, max atom move = 1 2.06781e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0387 | 9.0387 | 9.0387 | 0.0 | 89.63 Neigh | 0.050119 | 0.050119 | 0.050119 | 0.0 | 0.50 Comm | 0.19996 | 0.19996 | 0.19996 | 0.0 | 1.98 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0017459 | 0.0017459 | 0.0017459 | 0.0 | 0.02 Other | | 0.7939 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 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 : 787478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787478 -185.45012 -185.45012 -14.165451 -1.7124233 -12.908228 -27.875701 -185.45012 0 787500 -185.4502 -185.4502 0.54628672 0.80507386 1.0602801 -0.22649382 -185.4502 0 787600 -185.45021 -185.45021 1.1029673 0.64467678 0.89127489 1.7729504 -185.45021 0 787700 -185.45022 -185.45022 0.37495228 0.030100336 0.099813864 0.99494263 -185.45022 0 787800 -185.45022 -185.45022 -0.034766892 -0.036053176 -0.040492313 -0.027755186 -185.45022 0 787900 -185.45022 -185.45022 0.15830141 0.2128957 0.047862759 0.21414577 -185.45022 0 788000 -185.45022 -185.45022 -0.024155067 0.040183757 -0.031667091 -0.080981867 -185.45022 0 788100 -185.45022 -185.45022 -0.0041880467 -0.011274817 -0.0080852531 0.00679593 -185.45022 0 788200 -185.45022 -185.45022 -0.0046758449 -0.0034458842 -0.0011952309 -0.0093864195 -185.45022 0 788300 -185.45022 -185.45022 0.00031235391 0.00062207816 0.00057283957 -0.00025785599 -185.45022 0 788400 -185.45022 -185.45022 3.7002554e-05 1.1760275e-05 2.3121285e-05 7.61261e-05 -185.45022 0 788500 -185.45022 -185.45022 -3.4248124e-06 -5.9796317e-06 -7.2303411e-06 2.9355357e-06 -185.45022 0 788530 -185.45022 -185.45022 6.4024138e-08 3.5879186e-07 3.2614764e-07 -4.9286709e-07 -185.45022 0 Loop time of 13.8352 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.450117935 -185.450217417 -185.450217417 Force two-norm initial, final = 0.129467 3.31262e-09 Force max component initial, final = 0.116285 2.05595e-09 Final line search alpha, max atom move = 1 2.05595e-09 Iterations, force evaluations = 1052 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.86 | 11.86 | 11.86 | 0.0 | 85.73 Neigh | 0.75511 | 0.75511 | 0.75511 | 0.0 | 5.46 Comm | 0.42127 | 0.42127 | 0.42127 | 0.0 | 3.04 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.0022242 | 0.0022242 | 0.0022242 | 0.0 | 0.02 Other | | 0.7959 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 138 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 : 788530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788530 -185.46847 -185.46847 1.7676469 37.745581 -16.524149 -15.918492 -185.46847 0 788600 -185.46861 -185.46861 -0.028348715 -0.022446847 -0.038057207 -0.024542092 -185.46861 0 788700 -185.46861 -185.46861 0.066851262 -0.21028537 0.076090174 0.33474898 -185.46861 0 788800 -185.46861 -185.46861 -0.17839506 -0.084121627 -0.35887824 -0.092185305 -185.46861 0 788900 -185.46861 -185.46861 0.060539789 0.072696552 0.13114244 -0.022219627 -185.46861 0 789000 -185.46861 -185.46861 0.01967571 0.073189585 0.05738564 -0.071548096 -185.46861 0 789100 -185.46861 -185.46861 0.02903738 0.065612565 -0.01920119 0.040700766 -185.46861 0 789200 -185.46861 -185.46861 0.041815077 0.060732404 0.013583689 0.051129137 -185.46861 0 789300 -185.46861 -185.46861 -0.072327283 -0.11327303 -0.04528719 -0.058421633 -185.46861 0 789400 -185.46861 -185.46861 0.0027429903 -0.024397237 0.0056823308 0.026943877 -185.46861 0 789500 -185.46861 -185.46861 -0.00317714 -0.0018160125 0.0027118806 -0.010427288 -185.46861 0 789600 -185.46861 -185.46861 -0.01656633 -0.017379702 -0.016586533 -0.015732754 -185.46861 0 789700 -185.46861 -185.46861 1.2660403e-05 1.3168524e-05 1.2602266e-05 1.2210418e-05 -185.46861 0 789724 -185.46861 -185.46861 -8.0607661e-07 -2.936796e-07 4.839162e-07 -2.6084664e-06 -185.46861 0 Loop time of 15.1627 on 1 procs for 1194 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.468468145 -185.468612766 -185.468612766 Force two-norm initial, final = 0.185755 6.81698e-08 Force max component initial, final = 0.157438 1.43208e-08 Final line search alpha, max atom move = 0.5 7.16042e-09 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.359 | 13.359 | 13.359 | 0.0 | 88.10 Neigh | 0.32089 | 0.32089 | 0.32089 | 0.0 | 2.12 Comm | 0.47576 | 0.47576 | 0.47576 | 0.0 | 3.14 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.002434 | 0.002434 | 0.002434 | 0.0 | 0.02 Other | | 1.004 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789724 -185.49302 -185.49302 -8.5871933 39.906412 -24.531697 -41.136294 -185.49302 0 789800 -185.49334 -185.49334 -2.0835679 -0.30616174 0.10887657 -6.0534184 -185.49334 0 789900 -185.49335 -185.49335 0.0031934051 0.035433214 -0.038090273 0.012237274 -185.49335 0 790000 -185.49335 -185.49335 -0.067274074 -0.024652227 -0.074389901 -0.10278009 -185.49335 0 790100 -185.49335 -185.49335 0.011881873 -0.1746379 0.16934374 0.040939779 -185.49335 0 790200 -185.49335 -185.49335 -0.013888649 0.10980143 0.0088794013 -0.16034678 -185.49335 0 790300 -185.49335 -185.49335 0.037386006 0.046451964 0.026426036 0.039280016 -185.49335 0 790400 -185.49335 -185.49335 0.0043408838 0.0068593431 -9.5640497e-05 0.0062589488 -185.49335 0 790500 -185.49335 -185.49335 0.0016923931 0.002807924 0.0050971058 -0.0028278505 -185.49335 0 790510 -185.49335 -185.49335 0.0051443008 0.0085985449 0.0013433097 0.0054910478 -185.49335 0 Loop time of 10.2776 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 = -185.493017018 -185.493354522 -185.493354522 Force two-norm initial, final = 0.262137 4.31138e-05 Force max component initial, final = 0.171582 3.58541e-05 Final line search alpha, max atom move = 1 3.58541e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1114 | 9.1114 | 9.1114 | 0.0 | 88.65 Neigh | 0.49972 | 0.49972 | 0.49972 | 0.0 | 4.86 Comm | 0.10282 | 0.10282 | 0.10282 | 0.0 | 1.00 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.02 Other | | 0.5618 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 88 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 : 790510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790510 -185.52173 -185.52173 -12.010591 43.195654 -30.92357 -48.303858 -185.52173 0 790600 -185.52214 -185.52214 0.54103391 0.73523025 0.61948404 0.26838744 -185.52214 0 790700 -185.52215 -185.52215 0.0029695516 -0.0073057068 0.088777868 -0.072563507 -185.52215 0 790800 -185.52215 -185.52215 0.036190126 0.049217966 0.020270241 0.039082172 -185.52215 0 790900 -185.52215 -185.52215 0.00013119927 -0.00032149777 0.001102302 -0.00038720647 -185.52215 0 791000 -185.52215 -185.52215 -3.8216484e-07 -3.0475443e-06 9.908224e-07 9.1022737e-07 -185.52215 0 791100 -185.52215 -185.52215 9.4724589e-09 -5.5132228e-07 6.845785e-07 -1.0483885e-07 -185.52215 0 791200 -185.52215 -185.52215 1.9228339e-09 2.1163491e-10 -2.1513505e-10 5.7720018e-09 -185.52215 0 791216 -185.52215 -185.52215 -1.2916194e-11 1.2073675e-10 -5.7190326e-11 -1.0229501e-10 -185.52215 0 Loop time of 9.22174 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.521726759 -185.522154061 -185.522154061 Force two-norm initial, final = 0.30194 1.49863e-12 Force max component initial, final = 0.201462 5.03377e-13 Final line search alpha, max atom move = 1 5.03377e-13 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8744 | 7.8744 | 7.8744 | 0.0 | 85.39 Neigh | 0.37612 | 0.37612 | 0.37612 | 0.0 | 4.08 Comm | 0.23349 | 0.23349 | 0.23349 | 0.0 | 2.53 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.24 Other | | 0.7156 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 87 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 : 791216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791216 -185.55108 -185.55108 -3.8733256 58.338368 -34.783656 -35.174689 -185.55108 0 791300 -185.55148 -185.55148 0.41072553 0.63659277 0.51037533 0.085208471 -185.55148 0 791400 -185.55148 -185.55148 0.068333784 -0.019303685 0.022493898 0.20181114 -185.55148 0 791500 -185.55148 -185.55148 -0.29032266 -0.36999226 -0.09177482 -0.4092009 -185.55148 0 791600 -185.55148 -185.55148 0.047355736 0.027938505 0.076125637 0.038003067 -185.55148 0 791700 -185.55148 -185.55148 0.019181572 -0.0054754942 0.033872855 0.029147356 -185.55148 0 791800 -185.55148 -185.55148 -0.0054796935 -0.0050561434 0.00058867327 -0.01197161 -185.55148 0 791900 -185.55148 -185.55148 7.7874268e-05 0.00038364754 -0.00021586435 6.5839611e-05 -185.55148 0 792000 -185.55148 -185.55148 -0.00023738861 -0.00027190765 0.00012279409 -0.00056305228 -185.55148 0 792100 -185.55148 -185.55148 -2.4009357e-05 -1.3205532e-05 -4.6612804e-05 -1.2209734e-05 -185.55148 0 792200 -185.55148 -185.55148 2.6628526e-08 -1.42942e-07 -2.766442e-07 4.9947177e-07 -185.55148 0 792300 -185.55148 -185.55148 5.4264272e-10 1.7171451e-08 -1.6773271e-08 1.2297487e-09 -185.55148 0 792318 -185.55148 -185.55148 -1.1855084e-08 -9.0905303e-09 -1.169796e-08 -1.4776763e-08 -185.55148 0 Loop time of 13.9825 on 1 procs for 1102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.551084426 -185.551484312 -185.551484312 Force two-norm initial, final = 0.321284 8.9693e-11 Force max component initial, final = 0.243287 6.16298e-11 Final line search alpha, max atom move = 1 6.16298e-11 Iterations, force evaluations = 1102 2203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.685 | 12.685 | 12.685 | 0.0 | 90.72 Neigh | 0.094934 | 0.094934 | 0.094934 | 0.0 | 0.68 Comm | 0.36469 | 0.36469 | 0.36469 | 0.0 | 2.61 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0022357 | 0.0022357 | 0.0022357 | 0.0 | 0.02 Other | | 0.8351 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792318 -185.57801 -185.57801 -9.0400511 57.330555 -39.069541 -45.381168 -185.57801 0 792400 -185.57843 -185.57843 -0.077849536 0.24324744 -0.35901001 -0.11778604 -185.57843 0 792500 -185.57844 -185.57844 0.032467092 -0.12191219 0.021991153 0.19732231 -185.57844 0 792600 -185.57844 -185.57844 0.013208049 0.018461419 -0.0084430325 0.02960576 -185.57844 0 792700 -185.57844 -185.57844 0.0014275648 -0.00010946865 0.00012066862 0.0042714944 -185.57844 0 792734 -185.57844 -185.57844 -0.0042296561 -0.0050813539 -0.0037550071 -0.0038526072 -185.57844 0 Loop time of 5.63124 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.578014413 -185.578436172 -185.578436172 Force two-norm initial, final = 0.34764 3.088e-05 Force max component initial, final = 0.239075 2.11806e-05 Final line search alpha, max atom move = 1 2.11806e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9108 | 4.9108 | 4.9108 | 0.0 | 87.21 Neigh | 0.20308 | 0.20308 | 0.20308 | 0.0 | 3.61 Comm | 0.14559 | 0.14559 | 0.14559 | 0.0 | 2.59 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.02 Other | | 0.3708 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 90 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792734 -185.59881 -185.59881 -6.7798602 56.567714 -41.768237 -35.139058 -185.59881 0 792800 -185.59909 -185.59909 -0.20741353 -0.35641549 -0.30353403 0.037708943 -185.59909 0 792900 -185.5991 -185.5991 -0.01204952 -0.026470554 0.084472596 -0.094150603 -185.5991 0 793000 -185.5991 -185.5991 -0.017105196 -0.13701809 0.15286325 -0.067160753 -185.5991 0 793100 -185.5991 -185.5991 -0.054807199 -0.081192541 -0.0016059171 -0.081623139 -185.5991 0 793200 -185.5991 -185.5991 -0.00021097907 -1.8272856e-05 -0.00067027754 5.5613176e-05 -185.5991 0 793300 -185.5991 -185.5991 3.8341297e-05 7.1342441e-05 0.00015934104 -0.00011565959 -185.5991 0 793400 -185.5991 -185.5991 -6.658545e-08 -1.1403012e-07 -6.3811976e-08 -2.191425e-08 -185.5991 0 793500 -185.5991 -185.5991 -6.7527947e-10 -2.354301e-09 9.2285604e-10 -5.9439343e-10 -185.5991 0 793600 -185.5991 -185.5991 -3.6134035e-10 -6.2081499e-10 -1.2982557e-09 8.3504964e-10 -185.5991 0 793638 -185.5991 -185.5991 3.0882923e-09 4.0150866e-09 3.4913661e-09 1.7584241e-09 -185.5991 0 Loop time of 11.6497 on 1 procs for 904 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.598807993 -185.599096723 -185.599096723 Force two-norm initial, final = 0.329039 2.35138e-11 Force max component initial, final = 0.235875 1.6735e-11 Final line search alpha, max atom move = 1 1.6735e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 88.49 Neigh | 0.29897 | 0.29897 | 0.29897 | 0.0 | 2.57 Comm | 0.32809 | 0.32809 | 0.32809 | 0.0 | 2.82 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 0.02 Other | | 0.7112 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22537 ave 22537 max 22537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22537 Ave neighs/atom = 194.284 Neighbor list builds = 82 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 : 793638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793638 -185.60972 -185.60972 -3.3600984 51.576849 -42.872219 -18.784925 -185.60972 0 793700 -185.60984 -185.60984 0.060687301 0.66760668 0.8679415 -1.3534863 -185.60984 0 793800 -185.60985 -185.60985 0.0076758181 -0.004613062 0.0044875375 0.023152979 -185.60985 0 793900 -185.60985 -185.60985 -0.0023035852 -0.019149829 0.0060739905 0.0061650832 -185.60985 0 794000 -185.60985 -185.60985 -1.6887558e-05 0.00066888835 -0.00057406204 -0.00014548899 -185.60985 0 794100 -185.60985 -185.60985 0.000120584 0.00018723709 0.00016653475 7.9801578e-06 -185.60985 0 794200 -185.60985 -185.60985 6.8613707e-09 -1.1304172e-07 -1.0389801e-07 2.3752385e-07 -185.60985 0 794300 -185.60985 -185.60985 -1.024343e-10 1.7921117e-09 2.9060594e-09 -5.005474e-09 -185.60985 0 794400 -185.60985 -185.60985 -2.7896789e-09 -1.3940885e-12 -3.5242188e-09 -4.8434236e-09 -185.60985 0 794500 -185.60985 -185.60985 -1.8698622e-12 -9.3898592e-10 -4.6474907e-10 1.3981254e-09 -185.60985 0 794551 -185.60985 -185.60985 2.7351242e-10 2.4769719e-10 2.4249978e-10 3.3034028e-10 -185.60985 0 Loop time of 11.6853 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.609717061 -185.609848572 -185.609848572 Force two-norm initial, final = 0.290857 2.43694e-12 Force max component initial, final = 0.215051 1.37743e-12 Final line search alpha, max atom move = 1 1.37743e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 87.77 Neigh | 0.34038 | 0.34038 | 0.34038 | 0.0 | 2.91 Comm | 0.23779 | 0.23779 | 0.23779 | 0.0 | 2.03 Output | 0.020777 | 0.020777 | 0.020777 | 0.0 | 0.18 Modify | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 0.02 Other | | 0.8282 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 56 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 : 794551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794551 -185.60768 -185.60768 -5.1343868 39.771495 -44.087352 -11.087303 -185.60768 0 794600 -185.60773 -185.60773 0.069697482 -0.061077808 0.052741641 0.21742861 -185.60773 0 794700 -185.60773 -185.60773 -0.44175267 -0.6254247 -0.30437476 -0.39545856 -185.60773 0 794800 -185.60773 -185.60773 -0.038505848 0.0010696891 0.0059764354 -0.12256367 -185.60773 0 794900 -185.60773 -185.60773 -0.085106244 0.0029685034 0.0014570031 -0.25974424 -185.60773 0 795000 -185.60773 -185.60773 0.037664304 -0.015212783 -0.0069127655 0.13511846 -185.60773 0 795100 -185.60773 -185.60773 0.031819459 -0.034347836 0.081975457 0.047830754 -185.60773 0 795200 -185.60773 -185.60773 -0.0047159714 0.0011118632 -0.003303776 -0.011956001 -185.60773 0 795265 -185.60773 -185.60773 0.0067396977 0.0070736099 0.0065519393 0.0065935438 -185.60773 0 Loop time of 9.05211 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.607675643 -185.607733836 -185.607733836 Force two-norm initial, final = 0.251891 4.98836e-05 Force max component initial, final = 0.183818 2.94835e-05 Final line search alpha, max atom move = 1 2.94835e-05 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9643 | 7.9643 | 7.9643 | 0.0 | 87.98 Neigh | 0.18087 | 0.18087 | 0.18087 | 0.0 | 2.00 Comm | 0.2622 | 0.2622 | 0.2622 | 0.0 | 2.90 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.02 Other | | 0.6431 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795265 -185.59046 -185.59046 -0.10109219 29.780644 -44.537107 14.453186 -185.59046 0 795300 -185.5906 -185.5906 1.3040942 1.6535411 0.8784598 1.3802816 -185.5906 0 795400 -185.5906 -185.5906 0.035852249 -0.033071858 -0.054740791 0.1953694 -185.5906 0 795500 -185.5906 -185.5906 -0.33515112 -0.4038622 -0.16076448 -0.44082668 -185.5906 0 795600 -185.5906 -185.5906 0.0015682912 -0.0053139505 0.016332359 -0.0063135348 -185.5906 0 795700 -185.5906 -185.5906 -2.9345252e-05 0.0098265193 -0.0074810715 -0.0024334836 -185.5906 0 795745 -185.5906 -185.5906 3.4047285e-06 2.0074174e-05 -3.4473655e-05 2.4613666e-05 -185.5906 0 Loop time of 6.12942 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.590464211 -185.590601451 -185.590601451 Force two-norm initial, final = 0.232457 2.5142e-07 Force max component initial, final = 0.185685 1.43766e-07 Final line search alpha, max atom move = 1 1.43766e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5412 | 5.5412 | 5.5412 | 0.0 | 90.40 Neigh | 0.021092 | 0.021092 | 0.021092 | 0.0 | 0.34 Comm | 0.16473 | 0.16473 | 0.16473 | 0.0 | 2.69 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.02 Other | | 0.4012 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 795745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795745 -185.55733 -185.55733 5.1996641 12.112603 -38.296801 41.78319 -185.55733 0 795800 -185.55782 -185.55782 -1.1464012 4.3372959 -0.92082263 -6.855677 -185.55782 0 795900 -185.55787 -185.55787 -0.11716747 -0.67923044 -0.31805675 0.64578478 -185.55787 0 796000 -185.55788 -185.55788 -0.6196938 -1.0378821 -0.58628198 -0.23491728 -185.55788 0 796100 -185.55788 -185.55788 0.0788184 0.025697389 0.11256148 0.098196334 -185.55788 0 796200 -185.55788 -185.55788 0.029260768 0.019220548 0.042429177 0.026132579 -185.55788 0 796300 -185.55788 -185.55788 0.0045404108 -0.0011297308 0.0096528711 0.0050980921 -185.55788 0 796400 -185.55788 -185.55788 3.2736498e-06 1.9619407e-05 -8.4847486e-06 -1.3137087e-06 -185.55788 0 796456 -185.55788 -185.55788 -4.3301015e-09 4.078114e-06 -5.7360059e-06 1.6449017e-06 -185.55788 0 Loop time of 9.71386 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.55733423 -185.55788225 -185.55788225 Force two-norm initial, final = 0.245824 4.8692e-08 Force max component initial, final = 0.174204 2.39214e-08 Final line search alpha, max atom move = 0.5 1.19607e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0486 | 8.0486 | 8.0486 | 0.0 | 82.86 Neigh | 0.8127 | 0.8127 | 0.8127 | 0.0 | 8.37 Comm | 0.21482 | 0.21482 | 0.21482 | 0.0 | 2.21 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.017865 | 0.017865 | 0.017865 | 0.0 | 0.18 Other | | 0.6197 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4697 ave 4697 max 4697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 796456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796456 -185.50959 -185.50959 18.355221 4.5474948 -32.18432 82.702489 -185.50959 0 796500 -185.51067 -185.51067 0.087674536 -0.3806616 -0.41172145 1.0554067 -185.51067 0 796600 -185.51074 -185.51074 -3.0447922 -3.6281804 -7.2803426 1.7741464 -185.51074 0 796700 -185.51076 -185.51076 0.0060191879 -0.33232929 -0.47276898 0.82315584 -185.51076 0 796800 -185.51076 -185.51076 0.0067840346 0.012858823 0.028524869 -0.021031588 -185.51076 0 796900 -185.51076 -185.51076 0.00016012491 0.003950698 -0.0011824663 -0.002287857 -185.51076 0 797000 -185.51076 -185.51076 3.3337347e-06 -6.4191178e-05 -5.0891143e-06 7.9281496e-05 -185.51076 0 797100 -185.51076 -185.51076 7.515101e-08 9.0244069e-07 5.6837429e-07 -1.2453619e-06 -185.51076 0 797127 -185.51076 -185.51076 -5.6389956e-07 -3.0707086e-07 -1.87518e-06 4.9055222e-07 -185.51076 0 Loop time of 9.28506 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.509592924 -185.510758664 -185.510758664 Force two-norm initial, final = 0.376634 8.46197e-09 Force max component initial, final = 0.344839 7.82128e-09 Final line search alpha, max atom move = 1 7.82128e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5201 | 7.5201 | 7.5201 | 0.0 | 80.99 Neigh | 0.81638 | 0.81638 | 0.81638 | 0.0 | 8.79 Comm | 0.29587 | 0.29587 | 0.29587 | 0.0 | 3.19 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.01 Other | | 0.6511 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 186 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 : 797127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797127 -185.45017 -185.45017 20.443254 -17.576411 -30.354599 109.26077 -185.45017 0 797200 -185.45212 -185.45212 -4.3556544 -6.9418335 -5.8577873 -0.26734225 -185.45212 0 797300 -185.45217 -185.45217 0.17176742 0.085969586 0.068553906 0.36077878 -185.45217 0 797400 -185.45218 -185.45218 -0.0057203214 0.04802962 -0.041040997 -0.024149588 -185.45218 0 797500 -185.45218 -185.45218 -0.016641513 0.0024953144 -0.066601652 0.014181798 -185.45218 0 797600 -185.45218 -185.45218 -0.0013991829 -0.0023900705 -0.0010279005 -0.00077957777 -185.45218 0 797700 -185.45218 -185.45218 -0.00091259239 -0.0057299043 0.0021661189 0.00082600826 -185.45218 0 797800 -185.45218 -185.45218 7.9796725e-06 -0.00028194764 0.00014961396 0.0001562727 -185.45218 0 797814 -185.45218 -185.45218 7.8795273e-05 6.3692589e-05 0.00010126273 7.1430494e-05 -185.45218 0 Loop time of 9.41979 on 1 procs for 687 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 = -185.450174954 -185.452181605 -185.452181605 Force two-norm initial, final = 0.485986 6.64334e-07 Force max component initial, final = 0.455651 4.22431e-07 Final line search alpha, max atom move = 1 4.22431e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7341 | 7.7341 | 7.7341 | 0.0 | 82.10 Neigh | 0.80468 | 0.80468 | 0.80468 | 0.0 | 8.54 Comm | 0.29202 | 0.29202 | 0.29202 | 0.0 | 3.10 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.017782 | 0.017782 | 0.017782 | 0.0 | 0.19 Other | | 0.571 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 186 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 : 797814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797814 -185.38286 -185.38286 23.540762 -29.481747 -21.679188 121.78322 -185.38286 0 797900 -185.38522 -185.38522 -5.9500234 -4.5703719 -6.2924099 -6.9872886 -185.38522 0 798000 -185.38529 -185.38529 -2.6832586 -3.7726955 -3.0578021 -1.2192781 -185.38529 0 798100 -185.38532 -185.38532 -1.4188728 -1.8723218 -1.9222433 -0.46205333 -185.38532 0 798200 -185.38533 -185.38533 0.1218658 0.29128469 0.23902386 -0.16471115 -185.38533 0 798300 -185.38533 -185.38533 0.22278591 -0.031798076 0.23243466 0.46772115 -185.38533 0 798400 -185.38533 -185.38533 -0.013463468 0.014415574 -0.11181211 0.057006135 -185.38533 0 798500 -185.38533 -185.38533 -0.0030332529 -0.0044776491 -0.0099377849 0.0053156754 -185.38533 0 798600 -185.38533 -185.38533 0.00035378167 0.002021464 -0.00057677656 -0.00038334241 -185.38533 0 798700 -185.38533 -185.38533 1.4744275e-07 -3.9784227e-06 4.6505524e-06 -2.298015e-07 -185.38533 0 798746 -185.38533 -185.38533 6.4511221e-09 1.9680208e-07 -4.2061453e-08 -1.3538726e-07 -185.38533 0 Loop time of 14.0042 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.382860075 -185.385326953 -185.385326953 Force two-norm initial, final = 0.539348 1.18214e-09 Force max component initial, final = 0.507984 8.213e-10 Final line search alpha, max atom move = 1 8.213e-10 Iterations, force evaluations = 932 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.53 | 10.53 | 10.53 | 0.0 | 75.19 Neigh | 2.2216 | 2.2216 | 2.2216 | 0.0 | 15.86 Comm | 0.35832 | 0.35832 | 0.35832 | 0.0 | 2.56 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.038689 | 0.038689 | 0.038689 | 0.0 | 0.28 Other | | 0.8549 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 490 Dangerous builds = 436 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798746 -185.31168 -185.31168 29.197365 -33.015059 -14.957507 135.56466 -185.31168 0 798800 -185.31426 -185.31426 10.955166 10.994829 15.250033 6.6206358 -185.31426 0 798900 -185.31439 -185.31439 0.49386732 1.0295046 1.6935018 -1.2414044 -185.31439 0 799000 -185.31443 -185.31443 -0.33377161 -1.8789396 1.2539329 -0.37630815 -185.31443 0 799100 -185.31443 -185.31443 0.00042269482 0.011009185 -0.016194658 0.0064535572 -185.31443 0 799200 -185.31443 -185.31443 0.012635016 -0.0059353883 0.022960937 0.020879498 -185.31443 0 799300 -185.31443 -185.31443 0.016304389 0.0066405702 0.00020060995 0.042071985 -185.31443 0 799400 -185.31443 -185.31443 0.0020744387 0.0046869563 0.0029286642 -0.0013923043 -185.31443 0 799500 -185.31443 -185.31443 0.00090370364 -0.009904625 0.011536031 0.0010797046 -185.31443 0 799516 -185.31443 -185.31443 0.0013317919 0.00200639 0.00059878237 0.0013902033 -185.31443 0 Loop time of 10.9844 on 1 procs for 770 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.311678449 -185.314429112 -185.314429112 Force two-norm initial, final = 0.594918 1.06748e-05 Force max component initial, final = 0.565623 8.3755e-06 Final line search alpha, max atom move = 1 8.3755e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6254 | 8.6254 | 8.6254 | 0.0 | 78.52 Neigh | 1.275 | 1.275 | 1.275 | 0.0 | 11.61 Comm | 0.37257 | 0.37257 | 0.37257 | 0.0 | 3.39 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.01 Other | | 0.7095 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 284 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799516 -185.24018 -185.24018 33.659894 -31.077555 -7.8661467 139.92338 -185.24018 0 799600 -185.24294 -185.24294 -0.6112639 -2.9361364 -0.99257311 2.0949178 -185.24294 0 799700 -185.24301 -185.24301 -0.0026448816 -0.00043375631 -0.0070256715 -0.00047521696 -185.24301 0 799800 -185.24301 -185.24301 0.10498746 0.093933534 0.18312308 0.037905777 -185.24301 0 799900 -185.24302 -185.24302 0.052845649 0.26393264 -0.088759419 -0.016636269 -185.24302 0 800000 -185.24302 -185.24302 -0.043357293 -0.072378739 -0.010398648 -0.047294491 -185.24302 0 800100 -185.24302 -185.24302 0.0025318521 0.0072805745 -0.034827968 0.03514295 -185.24302 0 800200 -185.24302 -185.24302 0.011577243 0.0058764452 0.019009282 0.0098460021 -185.24302 0 800300 -185.24302 -185.24302 3.3426702e-06 -4.5519268e-05 7.8690535e-06 4.7678225e-05 -185.24302 0 800400 -185.24302 -185.24302 -1.4985781e-10 -1.5663999e-07 4.9965451e-08 1.0622497e-07 -185.24302 0 800410 -185.24302 -185.24302 1.4180358e-07 1.0789592e-07 8.0350439e-08 2.3716437e-07 -185.24302 0 Loop time of 11.8575 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 = -185.240179258 -185.243015198 -185.243015198 Force two-norm initial, final = 0.608719 1.61161e-09 Force max component initial, final = 0.583971 9.89649e-10 Final line search alpha, max atom move = 1 9.89649e-10 Iterations, force evaluations = 894 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.258 | 10.258 | 10.258 | 0.0 | 86.51 Neigh | 0.4347 | 0.4347 | 0.4347 | 0.0 | 3.67 Comm | 0.30765 | 0.30765 | 0.30765 | 0.0 | 2.59 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0018392 | 0.0018392 | 0.0018392 | 0.0 | 0.02 Other | | 0.8548 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800410 -185.22809 -185.22809 5.1178647 -0.57389128 -12.396522 28.324007 -185.22809 0 800500 -185.22821 -185.22821 0.099172514 0.081778257 0.091042222 0.12469706 -185.22821 0 800600 -185.22821 -185.22821 -0.1451832 -0.21077313 -0.24536943 0.020592958 -185.22821 0 800700 -185.22821 -185.22821 -0.15335869 -0.18088401 -0.087992585 -0.19119948 -185.22821 0 800800 -185.22821 -185.22821 -0.15421907 -0.33943554 -0.073331272 -0.049890412 -185.22821 0 800900 -185.22821 -185.22821 -0.0060943696 -0.0055228506 -0.0062265655 -0.0065336929 -185.22821 0 801000 -185.22821 -185.22821 -0.0018654013 -0.0032245404 -0.00095381145 -0.001417852 -185.22821 0 801100 -185.22821 -185.22821 -0.00013660669 -0.0009381375 -0.0002666971 0.00079501452 -185.22821 0 801200 -185.22821 -185.22821 1.7520122e-05 5.5244579e-05 7.7249453e-06 -1.0409159e-05 -185.22821 0 801244 -185.22821 -185.22821 1.1458271e-05 1.7569084e-05 1.3509705e-05 3.2960242e-06 -185.22821 0 Loop time of 10.5248 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.228093539 -185.228211698 -185.228211698 Force two-norm initial, final = 0.130913 1.07565e-07 Force max component initial, final = 0.118248 7.33518e-08 Final line search alpha, max atom move = 1 7.33518e-08 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4761 | 9.4761 | 9.4761 | 0.0 | 90.04 Neigh | 0.15823 | 0.15823 | 0.15823 | 0.0 | 1.50 Comm | 0.14588 | 0.14588 | 0.14588 | 0.0 | 1.39 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.022114 | 0.022114 | 0.022114 | 0.0 | 0.21 Other | | 0.7221 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801244 -185.1554 -185.1554 35.403378 -38.834931 -8.060535 153.1056 -185.1554 0 801300 -185.15815 -185.15815 6.8890833 11.6306 3.8752755 5.1613747 -185.15815 0 801400 -185.15831 -185.15831 1.284269 2.3846297 1.9125511 -0.44437379 -185.15831 0 801500 -185.15833 -185.15833 0.879251 1.8026513 2.1622437 -1.3271419 -185.15833 0 801600 -185.15834 -185.15834 -0.15749844 -0.19982574 -0.21796117 -0.05470841 -185.15834 0 801700 -185.15834 -185.15834 0.16346093 -0.023454423 0.2659518 0.24788543 -185.15834 0 801800 -185.15834 -185.15834 0.014333264 0.0089737998 0.0080678841 0.025958108 -185.15834 0 801900 -185.15834 -185.15834 0.03731364 0.025754501 0.019078253 0.067108165 -185.15834 0 802000 -185.15835 -185.15835 0.077191563 0.060228644 0.056082275 0.11526377 -185.15835 0 802100 -185.15835 -185.15835 -0.00014957606 0.003330789 0.00039363807 -0.0041731553 -185.15835 0 802200 -185.15835 -185.15835 -0.011527143 -0.010642085 -0.01219468 -0.011744662 -185.15835 0 802300 -185.15835 -185.15835 -3.3512542e-07 2.0090852e-05 -2.3806976e-05 2.7107479e-06 -185.15835 0 802400 -185.15835 -185.15835 -4.2495394e-07 -5.7968333e-07 -1.7022227e-07 -5.2495622e-07 -185.15835 0 802500 -185.15835 -185.15835 -5.7955763e-10 -3.9569993e-09 9.7512363e-09 -7.5329099e-09 -185.15835 0 802600 -185.15835 -185.15835 -1.0585262e-09 -3.7632593e-10 -2.0240467e-09 -7.7520593e-10 -185.15835 0 802700 -185.15835 -185.15835 2.1510403e-09 6.0033549e-09 2.4747745e-09 -2.0250086e-09 -185.15835 0 802768 -185.15835 -185.15835 5.5480276e-11 -1.053961e-10 -1.6233174e-10 4.3416868e-10 -185.15835 0 Loop time of 21.1186 on 1 procs for 1524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.1554014 -185.15834504 -185.15834504 Force two-norm initial, final = 0.668935 2.27738e-12 Force max component initial, final = 0.639227 1.81238e-12 Final line search alpha, max atom move = 1 1.81238e-12 Iterations, force evaluations = 1524 3048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.245 | 17.245 | 17.245 | 0.0 | 81.66 Neigh | 1.9011 | 1.9011 | 1.9011 | 0.0 | 9.00 Comm | 0.53105 | 0.53105 | 0.53105 | 0.0 | 2.51 Output | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.00 Modify | 0.02361 | 0.02361 | 0.02361 | 0.0 | 0.11 Other | | 1.417 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 439 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802768 -185.09205 -185.09205 29.263672 -45.393195 -5.0925665 138.27678 -185.09205 0 802800 -185.09425 -185.09425 -0.13480537 -1.3644391 3.1875572 -2.2275342 -185.09425 0 802900 -185.09441 -185.09441 -0.28602199 0.35391597 0.37842773 -1.5904097 -185.09441 0 803000 -185.09448 -185.09448 -0.25804412 -0.77389395 -0.17822005 0.17798165 -185.09448 0 803100 -185.09448 -185.09448 -0.065784045 -0.044410541 -0.12121696 -0.031724634 -185.09448 0 803200 -185.09448 -185.09448 0.020401614 0.03545638 0.0058645634 0.019883898 -185.09448 0 803300 -185.09448 -185.09448 -0.00032072391 -0.00033197674 -0.00018474392 -0.00044545107 -185.09448 0 803400 -185.09448 -185.09448 -5.8478825e-05 -3.8151848e-05 -0.00010987425 -2.7410381e-05 -185.09448 0 803446 -185.09448 -185.09448 -1.1232705e-05 -5.7141239e-06 -1.6557886e-05 -1.1426104e-05 -185.09448 0 Loop time of 9.89664 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.092051326 -185.094480992 -185.094480992 Force two-norm initial, final = 0.615966 1.49463e-07 Force max component initial, final = 0.577516 6.917e-08 Final line search alpha, max atom move = 1 6.917e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6615 | 7.6615 | 7.6615 | 0.0 | 77.41 Neigh | 1.3432 | 1.3432 | 1.3432 | 0.0 | 13.57 Comm | 0.28258 | 0.28258 | 0.28258 | 0.0 | 2.86 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.01 Other | | 0.6078 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 298 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803446 -185.03684 -185.03684 10.120102 -60.109867 -8.9795087 99.449682 -185.03684 0 803500 -185.03828 -185.03828 2.9273954 5.9295268 6.5454818 -3.6928225 -185.03828 0 803600 -185.03835 -185.03835 0.99834339 -0.14729195 0.50192989 2.6403922 -185.03835 0 803700 -185.03836 -185.03836 0.90706765 -0.022680251 -0.33655011 3.0804333 -185.03836 0 803800 -185.03836 -185.03836 -0.39697779 -1.1294172 -0.51705208 0.45553593 -185.03836 0 803900 -185.03836 -185.03836 -0.2478174 -0.38439015 -0.36640223 0.0073401689 -185.03836 0 804000 -185.03836 -185.03836 -0.072234473 -0.073632988 -0.22945318 0.086382744 -185.03836 0 804100 -185.03836 -185.03836 -0.030935897 -0.038290987 0.029377291 -0.083893996 -185.03836 0 804200 -185.03836 -185.03836 -0.0040314974 0.005821477 -0.012222952 -0.005693017 -185.03836 0 804300 -185.03836 -185.03836 -0.0081170935 -0.012958188 -0.01362828 0.0022351881 -185.03836 0 804321 -185.03836 -185.03836 -0.0044216338 -0.0031346563 -0.0088325884 -0.0012976566 -185.03836 0 Loop time of 12.4828 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.036844504 -185.038363041 -185.038363041 Force two-norm initial, final = 0.493741 4.54999e-05 Force max component initial, final = 0.415477 3.69027e-05 Final line search alpha, max atom move = 1 3.69027e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7706 | 9.7706 | 9.7706 | 0.0 | 78.27 Neigh | 1.5998 | 1.5998 | 1.5998 | 0.0 | 12.82 Comm | 0.32758 | 0.32758 | 0.32758 | 0.0 | 2.62 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.022268 | 0.022268 | 0.022268 | 0.0 | 0.18 Other | | 0.7622 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 330 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804321 -184.99052 -184.99052 14.830485 -46.297682 3.0299719 87.759166 -184.99052 0 804400 -184.99162 -184.99162 0.19415131 -0.17501086 -0.10184532 0.85931009 -184.99162 0 804500 -184.99164 -184.99164 -0.20331402 -0.2625296 -0.28663363 -0.060778821 -184.99164 0 804600 -184.99164 -184.99164 0.11999796 -0.18095895 0.31799943 0.22295341 -184.99164 0 804700 -184.99165 -184.99165 0.15791668 0.17012698 0.15536803 0.14825504 -184.99165 0 804800 -184.99165 -184.99165 0.064500477 0.026954283 0.012160397 0.15438675 -184.99165 0 804900 -184.99165 -184.99165 0.018269806 -0.016467106 -0.015634877 0.086911401 -184.99165 0 805000 -184.99165 -184.99165 0.00042823329 -0.027120622 -0.025988067 0.054393389 -184.99165 0 805100 -184.99165 -184.99165 -3.2215557e-05 -4.890252e-05 -3.4814079e-05 -1.2930073e-05 -184.99165 0 805200 -184.99165 -184.99165 -0.00082910737 -0.0016606686 0.00027331262 -0.0010999662 -184.99165 0 805300 -184.99165 -184.99165 -0.00045800571 -0.00068337221 -0.00060888778 -8.1757161e-05 -184.99165 0 805400 -184.99165 -184.99165 -4.5797496e-05 -0.00010073744 -0.00010154244 6.4887394e-05 -184.99165 0 805500 -184.99165 -184.99165 -1.0066739e-08 -1.887686e-08 -1.5924213e-08 4.6008557e-09 -184.99165 0 805513 -184.99165 -184.99165 1.2073849e-08 1.0960848e-08 1.8803373e-08 6.4573266e-09 -184.99165 0 Loop time of 15.7632 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.990523483 -184.991645321 -184.991645321 Force two-norm initial, final = 0.420599 1.20101e-10 Force max component initial, final = 0.366686 7.85715e-11 Final line search alpha, max atom move = 1 7.85715e-11 Iterations, force evaluations = 1192 2383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.163 | 13.163 | 13.163 | 0.0 | 83.50 Neigh | 1.0356 | 1.0356 | 1.0356 | 0.0 | 6.57 Comm | 0.45651 | 0.45651 | 0.45651 | 0.0 | 2.90 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0024474 | 0.0024474 | 0.0024474 | 0.0 | 0.02 Other | | 1.106 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 194 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 : 805513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805513 -184.95428 -184.95428 13.322562 -29.490022 -2.3338381 71.791545 -184.95428 0 805600 -184.95498 -184.95498 -3.9095347 -4.4305543 -4.9487826 -2.3492672 -184.95498 0 805700 -184.95499 -184.95499 0.6742306 1.0070672 0.64069287 0.37493175 -184.95499 0 805800 -184.95499 -184.95499 0.0021139801 -0.017413775 -0.028979805 0.05273552 -184.95499 0 805900 -184.95499 -184.95499 -0.033037565 -0.012876707 -0.049215942 -0.037020045 -184.95499 0 806000 -184.95499 -184.95499 -0.0006357257 -0.00070877413 -0.00073656301 -0.00046183996 -184.95499 0 806100 -184.95499 -184.95499 3.726166e-05 -0.00031384294 0.00010673819 0.00031888973 -184.95499 0 806200 -184.95499 -184.95499 2.8474858e-05 2.865062e-05 5.7472535e-05 -6.9858011e-07 -184.95499 0 806224 -184.95499 -184.95499 1.4983802e-09 5.3406105e-08 -2.771962e-08 -2.1191345e-08 -184.95499 0 Loop time of 9.50249 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 = linesearch alpha is zero Energy initial, next-to-last, final = -184.954281137 -184.954988899 -184.954988899 Force two-norm initial, final = 0.329072 6.99204e-09 Force max component initial, final = 0.300019 1.50964e-09 Final line search alpha, max atom move = 0.5 7.5482e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.124 | 8.124 | 8.124 | 0.0 | 85.49 Neigh | 0.59161 | 0.59161 | 0.59161 | 0.0 | 6.23 Comm | 0.28523 | 0.28523 | 0.28523 | 0.0 | 3.00 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.02 Other | | 0.5 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 806224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806224 -184.92874 -184.92874 11.551177 -18.409732 -1.0026322 54.065896 -184.92874 0 806300 -184.92911 -184.92911 -0.20219263 -0.92716887 0.62786666 -0.30727569 -184.92911 0 806400 -184.92912 -184.92912 0.30054545 0.31831308 0.34778216 0.2355411 -184.92912 0 806500 -184.92912 -184.92912 -0.49809129 -0.46243017 -0.42211716 -0.60972654 -184.92912 0 806600 -184.92912 -184.92912 0.033639018 0.0017272834 0.033131111 0.066058659 -184.92912 0 806700 -184.92912 -184.92912 0.0073019872 0.0081584938 0.0038558128 0.0098916549 -184.92912 0 806800 -184.92912 -184.92912 0.0015801226 0.0041577145 0.00056462983 1.8023453e-05 -184.92912 0 806885 -184.92912 -184.92912 -2.7740508e-06 -7.6402042e-06 2.3183302e-05 -2.3865251e-05 -184.92912 0 Loop time of 8.6198 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.92874018 -184.929117158 -184.929117158 Force two-norm initial, final = 0.241842 2.68208e-07 Force max component initial, final = 0.225977 9.9746e-08 Final line search alpha, max atom move = 1 9.9746e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4525 | 7.4525 | 7.4525 | 0.0 | 86.46 Neigh | 0.28338 | 0.28338 | 0.28338 | 0.0 | 3.29 Comm | 0.22594 | 0.22594 | 0.22594 | 0.0 | 2.62 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.02 Other | | 0.6564 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 72 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 : 806885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806885 -184.91517 -184.91517 3.0024762 -14.794237 -2.7392487 26.540914 -184.91517 0 806900 -184.91527 -184.91527 -1.8485016 -3.6508301 -1.5156994 -0.37897526 -184.91527 0 807000 -184.91529 -184.91529 0.077632398 0.57760927 -1.1634171 0.81870507 -184.91529 0 807100 -184.91529 -184.91529 -0.12435985 -0.089782825 -0.14794526 -0.13535147 -184.91529 0 807200 -184.91529 -184.91529 -0.066516187 -0.012937188 -0.080325549 -0.10628582 -184.91529 0 807300 -184.91529 -184.91529 -3.9133772e-05 0.00018101408 -0.00041697524 0.00011855984 -184.91529 0 807329 -184.91529 -184.91529 -3.2970743e-06 -3.5895975e-05 1.1937022e-05 1.406773e-05 -184.91529 0 Loop time of 5.86207 on 1 procs for 444 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.915169905 -184.915287598 -184.915287598 Force two-norm initial, final = 0.129291 3.81231e-07 Force max component initial, final = 0.110948 1.5007e-07 Final line search alpha, max atom move = 0.5 7.50348e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1177 | 5.1177 | 5.1177 | 0.0 | 87.30 Neigh | 0.16718 | 0.16718 | 0.16718 | 0.0 | 2.85 Comm | 0.22604 | 0.22604 | 0.22604 | 0.0 | 3.86 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.021219 | 0.021219 | 0.021219 | 0.0 | 0.36 Other | | 0.3297 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807329 -184.91346 -184.91346 -7.4614308 -5.0900813 -6.7852912 -10.50892 -184.91346 0 807400 -184.91347 -184.91347 0.19028459 0.28885998 0.22582724 0.056166557 -184.91347 0 807500 -184.91347 -184.91347 -0.001852847 -0.0052653997 -0.019105391 0.01881225 -184.91347 0 807600 -184.91347 -184.91347 -0.052141407 -0.03288889 -0.047271225 -0.076264107 -184.91347 0 807700 -184.91347 -184.91347 -0.017329403 -0.038782957 0.0072828043 -0.020488057 -184.91347 0 807800 -184.91347 -184.91347 2.2157313e-06 -5.5272465e-06 -3.6584101e-06 1.5832851e-05 -184.91347 0 807900 -184.91347 -184.91347 2.2930207e-06 4.3740736e-06 -3.8023726e-08 2.5430122e-06 -184.91347 0 807970 -184.91347 -184.91347 7.1291156e-08 -1.7583099e-08 1.4058025e-07 9.0876318e-08 -184.91347 0 Loop time of 8.10287 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.913459141 -184.91347123 -184.91347123 Force two-norm initial, final = 0.0566778 7.11503e-10 Force max component initial, final = 0.0439318 5.8766e-10 Final line search alpha, max atom move = 1 5.8766e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3343 | 7.3343 | 7.3343 | 0.0 | 90.52 Neigh | 0.060364 | 0.060364 | 0.060364 | 0.0 | 0.74 Comm | 0.17257 | 0.17257 | 0.17257 | 0.0 | 2.13 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.02 Other | | 0.534 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807970 -184.92364 -184.92364 2.3747794 18.51399 -2.4756428 -8.9140093 -184.92364 0 808000 -184.92368 -184.92368 -1.8345672 -2.2412744 -1.8656245 -1.3968026 -184.92368 0 808100 -184.92369 -184.92369 -0.32050575 -0.45908955 -0.40353656 -0.098891148 -184.92369 0 808200 -184.92369 -184.92369 -0.21642316 0.15021603 0.21181748 -1.011303 -184.92369 0 808300 -184.92369 -184.92369 -0.058277453 -0.061601958 -0.058381897 -0.054848505 -184.92369 0 808400 -184.92369 -184.92369 0.0005266072 0.001238226 0.0030582604 -0.0027166648 -184.92369 0 808500 -184.92369 -184.92369 0.0012762767 0.0066584349 0.00060304726 -0.003432652 -184.92369 0 808513 -184.92369 -184.92369 0.00027732857 0.00061374395 0.00029069573 -7.2453975e-05 -184.92369 0 Loop time of 7.07003 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 = -184.923642139 -184.923693555 -184.923693555 Force two-norm initial, final = 0.0875858 4.23778e-06 Force max component initial, final = 0.0773914 2.56525e-06 Final line search alpha, max atom move = 1 2.56525e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2454 | 6.2454 | 6.2454 | 0.0 | 88.34 Neigh | 0.27042 | 0.27042 | 0.27042 | 0.0 | 3.82 Comm | 0.15395 | 0.15395 | 0.15395 | 0.0 | 2.18 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.02 Other | | 0.399 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808513 -184.94573 -184.94573 -10.075454 18.902772 -2.0230074 -47.106126 -184.94573 0 808600 -184.946 -184.946 0.21797839 -0.12671959 -0.27104442 1.0516992 -184.946 0 808700 -184.94601 -184.94601 0.0044886282 0.0055851179 -0.010129163 0.01800993 -184.94601 0 808800 -184.94601 -184.94601 0.0012205772 0.01620428 0.023268705 -0.035811253 -184.94601 0 808900 -184.94601 -184.94601 -0.016752151 -0.018308032 -0.018423352 -0.013525067 -184.94601 0 809000 -184.94601 -184.94601 8.0276475e-05 8.3815066e-05 8.3547349e-05 7.346701e-05 -184.94601 0 809100 -184.94601 -184.94601 4.4437294e-07 3.6611914e-07 3.8547821e-07 5.8152148e-07 -184.94601 0 809200 -184.94601 -184.94601 1.3359903e-08 4.5736861e-08 -2.1701989e-08 1.6044837e-08 -184.94601 0 809233 -184.94601 -184.94601 -6.3719306e-10 2.4922368e-10 -2.6335776e-11 -2.1344671e-09 -184.94601 0 Loop time of 9.2792 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.945730095 -184.946006264 -184.946006264 Force two-norm initial, final = 0.214745 1.90935e-11 Force max component initial, final = 0.196906 8.92254e-12 Final line search alpha, max atom move = 1 8.92254e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0736 | 8.0736 | 8.0736 | 0.0 | 87.01 Neigh | 0.31489 | 0.31489 | 0.31489 | 0.0 | 3.39 Comm | 0.2113 | 0.2113 | 0.2113 | 0.0 | 2.28 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0015242 | 0.0015242 | 0.0015242 | 0.0 | 0.02 Other | | 0.6775 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809233 -184.97866 -184.97866 -1.5814341 32.084051 7.1404959 -43.968849 -184.97866 0 809300 -184.9791 -184.9791 2.8137135 2.0815616 1.1716263 5.1879526 -184.9791 0 809400 -184.97913 -184.97913 2.0732072 1.1521158 1.3261037 3.7414022 -184.97913 0 809500 -184.97914 -184.97914 1.2281093 0.87581107 0.7791908 2.029326 -184.97914 0 809600 -184.97915 -184.97915 0.72512523 0.2677614 1.111666 0.79594825 -184.97915 0 809700 -184.97915 -184.97915 -0.18670355 -0.4987862 -0.33787776 0.2765533 -184.97915 0 809800 -184.97915 -184.97915 0.013478355 0.017952097 0.0086260359 0.013856932 -184.97915 0 809900 -184.97915 -184.97915 0.00013179564 0.00015655361 0.00011519917 0.00012363414 -184.97915 0 809911 -184.97915 -184.97915 -0.00023040447 -0.00024866757 -0.00034266627 -9.9879566e-05 -184.97915 0 Loop time of 10.4367 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.978663807 -184.979149005 -184.979149005 Force two-norm initial, final = 0.233984 1.8545e-06 Force max component initial, final = 0.183771 1.43215e-06 Final line search alpha, max atom move = 1 1.43215e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6509 | 7.6509 | 7.6509 | 0.0 | 73.31 Neigh | 1.7066 | 1.7066 | 1.7066 | 0.0 | 16.35 Comm | 0.46092 | 0.46092 | 0.46092 | 0.0 | 4.42 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.01 Other | | 0.6166 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 394 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809911 -185.02159 -185.02159 -11.014493 38.853044 6.0866781 -77.983202 -185.02159 0 810000 -185.02247 -185.02247 -1.3730114 -1.3530027 -0.46652449 -2.2995072 -185.02247 0 810100 -185.02251 -185.02251 -0.15292551 0.89970305 0.58297747 -1.941457 -185.02251 0 810200 -185.02251 -185.02251 0.33873508 0.42951935 0.44488182 0.14180407 -185.02251 0 810300 -185.02251 -185.02251 -0.021226096 -0.023855597 -0.019890516 -0.019932176 -185.02251 0 810400 -185.02251 -185.02251 -0.002104669 -0.0023690346 -0.0010781064 -0.002866866 -185.02251 0 810469 -185.02251 -185.02251 -0.0006430113 -0.0012176121 -0.00029400699 -0.00041741476 -185.02251 0 Loop time of 8.11626 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.021590109 -185.022512549 -185.022512549 Force two-norm initial, final = 0.370174 5.55357e-06 Force max component initial, final = 0.325911 5.0871e-06 Final line search alpha, max atom move = 1 5.0871e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4162 | 6.4162 | 6.4162 | 0.0 | 79.05 Neigh | 1.0166 | 1.0166 | 1.0166 | 0.0 | 12.53 Comm | 0.2031 | 0.2031 | 0.2031 | 0.0 | 2.50 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.042051 | 0.042051 | 0.042051 | 0.0 | 0.52 Other | | 0.4381 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 231 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 : 810469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810469 -185.07387 -185.07387 -14.062209 45.006271 7.2415733 -94.434473 -185.07387 0 810500 -185.07505 -185.07505 -5.3808677 -5.0128553 1.4317371 -12.561485 -185.07505 0 810600 -185.07521 -185.07521 4.6407212 6.3807269 6.5844555 0.95698121 -185.07521 0 810700 -185.07524 -185.07524 1.761941 2.2065351 2.5716716 0.50761642 -185.07524 0 810800 -185.07526 -185.07526 0.84778214 1.3197837 0.99414494 0.2294178 -185.07526 0 810900 -185.07526 -185.07526 -0.056568667 -0.13222629 -0.37017181 0.33269209 -185.07526 0 811000 -185.07526 -185.07526 0.10088894 0.0035788265 0.13760888 0.16147913 -185.07526 0 811100 -185.07526 -185.07526 0.011495248 0.0073721309 0.023526736 0.0035868784 -185.07526 0 811142 -185.07526 -185.07526 0.00049288629 0.0013663657 0.0014418168 -0.0013295236 -185.07526 0 Loop time of 10.8707 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 = -185.073873454 -185.075257147 -185.075257147 Force two-norm initial, final = 0.444511 1.12799e-05 Force max component initial, final = 0.394609 6.02418e-06 Final line search alpha, max atom move = 1 6.02418e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5887 | 7.5887 | 7.5887 | 0.0 | 69.81 Neigh | 2.2382 | 2.2382 | 2.2382 | 0.0 | 20.59 Comm | 0.44294 | 0.44294 | 0.44294 | 0.0 | 4.07 Output | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.19 Modify | 0.042233 | 0.042233 | 0.042233 | 0.0 | 0.39 Other | | 0.538 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 500 Dangerous builds = 434 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811142 -185.1338 -185.1338 -26.483213 39.857169 7.4939082 -126.80072 -185.1338 0 811200 -185.13569 -185.13569 -11.191811 -8.3130868 -15.865726 -9.3966189 -185.13569 0 811300 -185.13582 -185.13582 -5.4324201 -3.5336657 -3.4405927 -9.323002 -185.13582 0 811400 -185.1359 -185.1359 -4.4711409 -2.9893572 -3.0243908 -7.3996747 -185.1359 0 811500 -185.13592 -185.13592 0.091792668 0.075002936 0.10147939 0.098895678 -185.13592 0 811600 -185.13593 -185.13593 -0.2578615 -0.27453055 -0.24480844 -0.2542455 -185.13593 0 811700 -185.13593 -185.13593 -0.15248637 -0.3617237 -0.15905559 0.063320162 -185.13593 0 811800 -185.13593 -185.13593 0.056734289 0.024930597 -0.034648166 0.17992044 -185.13593 0 811900 -185.13593 -185.13593 0.00061478588 0.080537349 -0.079699064 0.0010060731 -185.13593 0 812000 -185.13593 -185.13593 0.00027556923 0.0048976851 -0.0061392145 0.0020682372 -185.13593 0 812100 -185.13593 -185.13593 -0.0018354961 0.012113877 -0.011849563 -0.0057708029 -185.13593 0 812199 -185.13593 -185.13593 -9.8347693e-06 -3.2724095e-05 -2.6580837e-06 5.8778705e-06 -185.13593 0 Loop time of 15.5549 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.133796198 -185.13592879 -185.13592879 Force two-norm initial, final = 0.563092 3.39718e-06 Force max component initial, final = 0.529765 8.54927e-07 Final line search alpha, max atom move = 0.5 4.27464e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.109 | 12.109 | 12.109 | 0.0 | 77.84 Neigh | 2.0742 | 2.0742 | 2.0742 | 0.0 | 13.33 Comm | 0.52625 | 0.52625 | 0.52625 | 0.0 | 3.38 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0021365 | 0.0021365 | 0.0021365 | 0.0 | 0.01 Other | | 0.8433 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 478 Dangerous builds = 376 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812199 -185.20045 -185.20045 -26.3533 40.30494 7.6098118 -126.97465 -185.20045 0 812200 -185.20063 -185.20063 13.294912 20.55464 12.978424 6.3516718 -185.20063 0 812300 -185.20312 -185.20312 11.596395 11.132892 5.7236029 17.932689 -185.20312 0 812400 -185.20323 -185.20323 -0.56671323 -1.3146017 -0.080939866 -0.30459812 -185.20323 0 812500 -185.20324 -185.20324 -0.04367098 -0.13815158 0.01695309 -0.0098144478 -185.20324 0 812600 -185.20324 -185.20324 -0.012213501 -0.053043359 0.017743954 -0.0013410973 -185.20324 0 812700 -185.20324 -185.20324 -0.0068085104 -0.045735369 -0.014574025 0.039883863 -185.20324 0 812800 -185.20324 -185.20324 0.0063337718 0.010165255 -0.0086628638 0.017498924 -185.20324 0 812900 -185.20324 -185.20324 -0.0056554274 -0.0012585095 -0.009527149 -0.0061806236 -185.20324 0 813000 -185.20324 -185.20324 -8.0514834e-05 -9.5326199e-05 -7.7294019e-05 -6.8924283e-05 -185.20324 0 813100 -185.20324 -185.20324 -7.8679551e-09 9.6483194e-08 -1.1988795e-07 -1.991097e-10 -185.20324 0 813121 -185.20324 -185.20324 -2.8917722e-08 4.0531658e-09 -3.8244272e-08 -5.2562059e-08 -185.20324 0 Loop time of 12.5853 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.200447456 -185.203237202 -185.203237202 Force two-norm initial, final = 0.565509 3.6654e-10 Force max component initial, final = 0.53034 2.19569e-10 Final line search alpha, max atom move = 1 2.19569e-10 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.457 | 10.457 | 10.457 | 0.0 | 83.09 Neigh | 1.0273 | 1.0273 | 1.0273 | 0.0 | 8.16 Comm | 0.40431 | 0.40431 | 0.40431 | 0.0 | 3.21 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.022302 | 0.022302 | 0.022302 | 0.0 | 0.18 Other | | 0.6742 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 218 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813121 -185.2728 -185.2728 -26.087046 36.852586 15.778684 -130.89241 -185.2728 0 813200 -185.27549 -185.27549 0.26239857 0.78162056 -1.7528058 1.758381 -185.27549 0 813300 -185.27561 -185.27561 -1.7272275 -0.75368837 -1.3332117 -3.0947824 -185.27561 0 813400 -185.27562 -185.27562 0.60141071 0.22060533 0.47488969 1.1087371 -185.27562 0 813500 -185.27562 -185.27562 -0.1430806 -0.14984398 -0.1586662 -0.12073162 -185.27562 0 813600 -185.27562 -185.27562 -0.05714398 -0.11152198 -0.027020546 -0.032889412 -185.27562 0 813700 -185.27562 -185.27562 0.03974439 0.003428353 -0.01514443 0.13094925 -185.27562 0 813800 -185.27562 -185.27562 0.054110695 0.0069614597 0.014434711 0.14093591 -185.27562 0 813900 -185.27562 -185.27562 0.063650614 0.073430149 0.11400292 0.0035187698 -185.27562 0 814000 -185.27562 -185.27562 -0.042304116 -0.072618366 -0.020566295 -0.033727688 -185.27562 0 814100 -185.27562 -185.27562 -0.00022040095 -0.0003136704 -0.0003494542 1.9217371e-06 -185.27562 0 814190 -185.27562 -185.27562 -1.7039095e-07 -1.3150641e-07 -1.8033515e-07 -1.9933129e-07 -185.27562 0 Loop time of 14.615 on 1 procs for 1069 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.272799245 -185.275624381 -185.275624381 Force two-norm initial, final = 0.580437 2.27565e-08 Force max component initial, final = 0.54647 4.87392e-09 Final line search alpha, max atom move = 0.5 2.43696e-09 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.871 | 11.871 | 11.871 | 0.0 | 81.23 Neigh | 1.3009 | 1.3009 | 1.3009 | 0.0 | 8.90 Comm | 0.54866 | 0.54866 | 0.54866 | 0.0 | 3.75 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.02248 | 0.02248 | 0.02248 | 0.0 | 0.15 Other | | 0.8713 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22473 ave 22473 max 22473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22473 Ave neighs/atom = 193.733 Neighbor list builds = 249 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 : 814190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814190 -185.34683 -185.34683 -24.563676 39.097571 24.56163 -137.35023 -185.34683 0 814200 -185.34876 -185.34876 41.731242 89.817621 24.666711 10.709394 -185.34876 0 814300 -185.3497 -185.3497 0.40540646 -0.22555073 -0.12948545 1.5712556 -185.3497 0 814400 -185.34973 -185.34973 -1.1632594 -0.53292358 -1.3406127 -1.616242 -185.34973 0 814500 -185.34974 -185.34974 0.048925965 -0.030418992 0.11367178 0.063525108 -185.34974 0 814600 -185.34974 -185.34974 -0.030918123 -0.17946541 -0.037957148 0.12466819 -185.34974 0 814700 -185.34974 -185.34974 0.00031881568 0.00031566578 -0.00050981998 0.0011506012 -185.34974 0 814720 -185.34974 -185.34974 0.00061748689 0.00072150851 0.0018652681 -0.00073431593 -185.34974 0 Loop time of 7.62773 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.346825661 -185.349736353 -185.349736353 Force two-norm initial, final = 0.613332 9.6603e-06 Force max component initial, final = 0.573232 7.78226e-06 Final line search alpha, max atom move = 1 7.78226e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0147 | 6.0147 | 6.0147 | 0.0 | 78.85 Neigh | 0.90529 | 0.90529 | 0.90529 | 0.0 | 11.87 Comm | 0.26022 | 0.26022 | 0.26022 | 0.0 | 3.41 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.017427 | 0.017427 | 0.017427 | 0.0 | 0.23 Other | | 0.4299 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 197 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 : 814720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814720 -185.41891 -185.41891 -15.595613 36.837472 36.164261 -119.78857 -185.41891 0 814800 -185.42128 -185.42128 -7.5889783 -10.371408 -7.0066373 -5.3888892 -185.42128 0 814900 -185.42136 -185.42136 -2.462882 -1.549349 -1.345458 -4.4938391 -185.42136 0 815000 -185.42141 -185.42141 -2.3695011 -1.2989358 -1.9011494 -3.9084181 -185.42141 0 815100 -185.42141 -185.42141 0.12582719 0.1382941 0.10790326 0.13128422 -185.42141 0 815200 -185.42142 -185.42142 -0.02694788 -0.012643304 -0.032830605 -0.035369732 -185.42142 0 815300 -185.42142 -185.42142 -0.0071561155 -0.011959839 5.6304723e-05 -0.0095648123 -185.42142 0 815373 -185.42142 -185.42142 0.002679686 0.0035018014 0.0010102439 0.0035270127 -185.42142 0 Loop time of 10.4681 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 = -185.418905567 -185.421415672 -185.421415672 Force two-norm initial, final = 0.552746 2.887e-05 Force max component initial, final = 0.499792 1.47197e-05 Final line search alpha, max atom move = 1 1.47197e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3697 | 7.3697 | 7.3697 | 0.0 | 70.40 Neigh | 2.2067 | 2.2067 | 2.2067 | 0.0 | 21.08 Comm | 0.37393 | 0.37393 | 0.37393 | 0.0 | 3.57 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.021812 | 0.021812 | 0.021812 | 0.0 | 0.21 Other | | 0.4957 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 451 Dangerous builds = 383 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815373 -185.48507 -185.48507 -15.722916 24.703921 36.285671 -108.15834 -185.48507 0 815400 -185.48687 -185.48687 -6.0921974 -4.7806887 -6.0787063 -7.4171971 -185.48687 0 815500 -185.48709 -185.48709 3.8840434 4.699497 4.411171 2.5414622 -185.48709 0 815600 -185.48712 -185.48712 1.479477 0.75486279 0.72703733 2.9565308 -185.48712 0 815700 -185.48713 -185.48713 1.5558198 0.86787126 0.96117792 2.8384101 -185.48713 0 815800 -185.48714 -185.48714 -0.47979584 -0.97134911 -0.078473024 -0.38956539 -185.48714 0 815900 -185.48714 -185.48714 0.010102886 0.31241342 0.082529263 -0.36463402 -185.48714 0 816000 -185.48714 -185.48714 0.034776149 0.0081771996 0.043031875 0.053119371 -185.48714 0 816100 -185.48714 -185.48714 -4.2057883e-05 -0.0008914049 -0.0011444484 0.0019096797 -185.48714 0 816200 -185.48714 -185.48714 -1.7124523e-06 -3.7333396e-06 7.0909873e-08 -1.4749272e-06 -185.48714 0 816300 -185.48714 -185.48714 1.5530119e-08 -4.0109115e-10 3.2039596e-08 1.4951852e-08 -185.48714 0 816345 -185.48714 -185.48714 -4.5071946e-09 -3.35421e-09 -1.9226853e-09 -8.2446885e-09 -185.48714 0 Loop time of 14.5596 on 1 procs for 972 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.485071802 -185.487137162 -185.487137162 Force two-norm initial, final = 0.494827 4.72021e-11 Force max component initial, final = 0.451167 3.44015e-11 Final line search alpha, max atom move = 1 3.44015e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.359 | 11.359 | 11.359 | 0.0 | 78.02 Neigh | 2.1107 | 2.1107 | 2.1107 | 0.0 | 14.50 Comm | 0.42878 | 0.42878 | 0.42878 | 0.0 | 2.95 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0020425 | 0.0020425 | 0.0020425 | 0.0 | 0.01 Other | | 0.6587 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 490 Dangerous builds = 390 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816345 -185.54155 -185.54155 -22.76331 0.058765708 27.253881 -95.602577 -185.54155 0 816400 -185.54303 -185.54303 1.2021651 7.4366919 -1.6147369 -2.2154596 -185.54303 0 816500 -185.54314 -185.54314 -1.4699642 -1.0683464 -1.690109 -1.6514371 -185.54314 0 816600 -185.54314 -185.54314 0.23117235 0.11099763 0.070469036 0.51205039 -185.54314 0 816700 -185.54314 -185.54314 -0.19881491 -0.21520817 -0.24666755 -0.13456902 -185.54314 0 816800 -185.54314 -185.54314 0.01538846 -0.0074108755 0.020480185 0.03309607 -185.54314 0 816900 -185.54314 -185.54314 0.0029761104 0.03285423 -0.0050981234 -0.018827775 -185.54314 0 816925 -185.54314 -185.54314 0.00033501334 0.0036875228 -0.00090264983 -0.001779833 -185.54314 0 Loop time of 7.91428 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.54155359 -185.543143425 -185.543143425 Force two-norm initial, final = 0.421589 3.18021e-05 Force max component initial, final = 0.398729 1.53755e-05 Final line search alpha, max atom move = 1 1.53755e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.685 | 6.685 | 6.685 | 0.0 | 84.47 Neigh | 0.34139 | 0.34139 | 0.34139 | 0.0 | 4.31 Comm | 0.17278 | 0.17278 | 0.17278 | 0.0 | 2.18 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.01 Other | | 0.7137 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 134 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816925 -185.58473 -185.58473 -14.254323 -8.1384531 36.553885 -71.178401 -185.58473 0 817000 -185.5856 -185.5856 2.088786 1.3040172 2.8908293 2.0715114 -185.5856 0 817100 -185.58564 -185.58564 1.4089258 0.74877522 1.2070612 2.270941 -185.58564 0 817200 -185.58564 -185.58564 0.14215395 0.11691084 0.39515568 -0.085604685 -185.58564 0 817300 -185.58564 -185.58564 0.014094427 -0.3677435 -0.51534183 0.9253686 -185.58564 0 817400 -185.58564 -185.58564 0.025030968 0.00054526175 0.0073357669 0.067211876 -185.58564 0 817500 -185.58564 -185.58564 -0.01380655 -0.067310766 -0.07321758 0.099108697 -185.58564 0 817600 -185.58564 -185.58564 -0.0061515286 -0.0019560053 -0.010913535 -0.0055850455 -185.58564 0 817700 -185.58564 -185.58564 7.4138171e-05 -0.0014788097 0.0016933507 7.8734583e-06 -185.58564 0 817800 -185.58564 -185.58564 0.0003353071 0.00065240917 0.00037739329 -2.388116e-05 -185.58564 0 817900 -185.58564 -185.58564 3.6652586e-05 -6.5724232e-05 -3.3647173e-05 0.00020932916 -185.58564 0 817968 -185.58564 -185.58564 -7.5009864e-05 -0.00021454648 -7.681594e-05 6.6332824e-05 -185.58564 0 Loop time of 13.8847 on 1 procs for 1043 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.58472947 -185.585641887 -185.585641887 Force two-norm initial, final = 0.34026 1.10392e-06 Force max component initial, final = 0.296801 8.94526e-07 Final line search alpha, max atom move = 1 8.94526e-07 Iterations, force evaluations = 1043 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.157 | 12.157 | 12.157 | 0.0 | 87.55 Neigh | 0.55827 | 0.55827 | 0.55827 | 0.0 | 4.02 Comm | 0.34124 | 0.34124 | 0.34124 | 0.0 | 2.46 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0021684 | 0.0021684 | 0.0021684 | 0.0 | 0.02 Other | | 0.8261 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 817968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817968 -185.6122 -185.6122 -9.0918936 -23.747122 41.423964 -44.952522 -185.6122 0 818000 -185.61255 -185.61255 -6.1910334 -1.9710147 -8.0445673 -8.5575181 -185.61255 0 818100 -185.61259 -185.61259 0.30442813 0.43060001 0.12698848 0.3556959 -185.61259 0 818200 -185.61259 -185.61259 -0.16904456 -0.095493293 -0.20503536 -0.20660503 -185.61259 0 818300 -185.61259 -185.61259 -0.036037492 0.011784202 -0.10814709 -0.011749591 -185.61259 0 818400 -185.61259 -185.61259 -0.021476236 -0.0043120817 -0.043544896 -0.016571731 -185.61259 0 818500 -185.61259 -185.61259 -1.3432687e-06 -0.00033842455 -0.00023010712 0.00056450186 -185.61259 0 818600 -185.61259 -185.61259 1.3468074e-06 1.5992535e-06 1.8012965e-06 6.3987229e-07 -185.61259 0 818700 -185.61259 -185.61259 1.133387e-08 2.8490026e-08 7.6698194e-10 4.7446031e-09 -185.61259 0 818716 -185.61259 -185.61259 4.0334933e-07 -2.4292598e-07 1.3818117e-06 7.1162279e-08 -185.61259 0 Loop time of 9.84284 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.612197408 -185.612592393 -185.612592393 Force two-norm initial, final = 0.275885 5.86654e-09 Force max component initial, final = 0.18742 5.75928e-09 Final line search alpha, max atom move = 1 5.75928e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4118 | 8.4118 | 8.4118 | 0.0 | 85.46 Neigh | 0.43488 | 0.43488 | 0.43488 | 0.0 | 4.42 Comm | 0.37037 | 0.37037 | 0.37037 | 0.0 | 3.76 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.22 Other | | 0.6036 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 Neighbor list builds = 94 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 : 818716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818716 -185.62362 -185.62362 -3.7997544 -37.960501 45.021933 -18.460695 -185.62362 0 818800 -185.62373 -185.62373 -0.12298083 -0.24393377 -0.030018674 -0.094990033 -185.62373 0 818900 -185.62373 -185.62373 -0.25518794 -0.38812307 -0.29714975 -0.080291008 -185.62373 0 819000 -185.62373 -185.62373 0.014450776 0.020837277 0.011842373 0.010672676 -185.62373 0 819100 -185.62373 -185.62373 -0.012764976 -0.019959055 -0.0048740431 -0.013461828 -185.62373 0 819200 -185.62373 -185.62373 -0.0044227501 -0.0071600118 -0.0012644611 -0.0048437775 -185.62373 0 819280 -185.62373 -185.62373 -0.00087519466 -0.0023350658 0.0034390596 -0.0037295778 -185.62373 0 Loop time of 7.17984 on 1 procs for 564 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.623618659 -185.623733858 -185.623733858 Force two-norm initial, final = 0.257791 2.3741e-05 Force max component initial, final = 0.187694 1.55492e-05 Final line search alpha, max atom move = 1 1.55492e-05 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4121 | 6.4121 | 6.4121 | 0.0 | 89.31 Neigh | 0.082601 | 0.082601 | 0.082601 | 0.0 | 1.15 Comm | 0.20967 | 0.20967 | 0.20967 | 0.0 | 2.92 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.02 Other | | 0.4741 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 819280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819280 -185.62065 -185.62065 -3.1205124 -57.612747 46.859421 1.3917885 -185.62065 0 819300 -185.62073 -185.62073 0.0022890851 -0.0021137278 -0.0087255282 0.017706511 -185.62073 0 819400 -185.62073 -185.62073 0.0036823824 0.019885924 0.0031884694 -0.012027246 -185.62073 0 819500 -185.62073 -185.62073 -0.0025962725 0.013891523 0.01105596 -0.0327363 -185.62073 0 819600 -185.62073 -185.62073 -0.0057554038 -0.0032984838 -0.013461032 -0.00050669539 -185.62073 0 819677 -185.62073 -185.62073 5.1924039e-05 0.00014273551 9.7009827e-05 -8.3973221e-05 -185.62073 0 Loop time of 4.95445 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.620648187 -185.62072734 -185.62072734 Force two-norm initial, final = 0.309699 4.8606e-06 Force max component initial, final = 0.240177 1.02892e-06 Final line search alpha, max atom move = 0.5 5.14462e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.345 | 4.345 | 4.345 | 0.0 | 87.70 Neigh | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.03 Comm | 0.19511 | 0.19511 | 0.19511 | 0.0 | 3.94 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.02 Other | | 0.4118 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819677 -185.60632 -185.60632 0.65675558 -65.447359 46.758648 20.658978 -185.60632 0 819700 -185.60649 -185.60649 -0.89543616 2.9654729 2.6777041 -8.3294855 -185.60649 0 819800 -185.6065 -185.6065 0.26534367 0.11712429 0.91471356 -0.23580684 -185.6065 0 819900 -185.6065 -185.6065 0.076247892 0.19083786 -0.084158311 0.12206413 -185.6065 0 820000 -185.6065 -185.6065 0.035370848 0.024823679 -0.006079512 0.087368376 -185.6065 0 820100 -185.6065 -185.6065 -0.0047469285 0.0037921561 -0.0056080903 -0.012424851 -185.6065 0 820200 -185.6065 -185.6065 -9.4758846e-06 4.0181003e-05 -3.1163557e-05 -3.7445099e-05 -185.6065 0 820291 -185.6065 -185.6065 5.3161459e-06 6.5782897e-06 3.4844953e-06 5.8856528e-06 -185.6065 0 Loop time of 7.79678 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.606319043 -185.606502631 -185.606502631 Force two-norm initial, final = 0.346774 6.16734e-08 Force max component initial, final = 0.272831 2.74341e-08 Final line search alpha, max atom move = 1 2.74341e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0578 | 7.0578 | 7.0578 | 0.0 | 90.52 Neigh | 0.098304 | 0.098304 | 0.098304 | 0.0 | 1.26 Comm | 0.25269 | 0.25269 | 0.25269 | 0.0 | 3.24 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.02 Other | | 0.3865 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820291 -185.58409 -185.58409 7.4749393 -60.516423 44.66896 38.272281 -185.58409 0 820300 -185.58432 -185.58432 -1.928823 -1.9376445 -1.5882306 -2.260594 -185.58432 0 820400 -185.58441 -185.58441 -0.09665765 -0.12078651 -0.41931587 0.25012943 -185.58441 0 820500 -185.58442 -185.58442 -0.26412145 -0.32997281 -0.096879119 -0.36551243 -185.58442 0 820600 -185.58442 -185.58442 0.013033914 0.071811675 0.0037084317 -0.036418366 -185.58442 0 820700 -185.58442 -185.58442 -0.00048342326 0.0013432311 -0.001360471 -0.0014330299 -185.58442 0 820800 -185.58442 -185.58442 8.4893598e-05 0.016479871 0.00250824 -0.01873343 -185.58442 0 820833 -185.58442 -185.58442 -1.8408997e-05 1.5494025e-05 -8.6409459e-05 1.5688442e-05 -185.58442 0 Loop time of 7.19879 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.584089 -185.584415852 -185.584415852 Force two-norm initial, final = 0.353208 7.91058e-07 Force max component initial, final = 0.252277 3.60141e-07 Final line search alpha, max atom move = 1 3.60141e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.866 | 5.866 | 5.866 | 0.0 | 81.49 Neigh | 0.68444 | 0.68444 | 0.68444 | 0.0 | 9.51 Comm | 0.20874 | 0.20874 | 0.20874 | 0.0 | 2.90 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.02 Other | | 0.4382 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820833 -185.55741 -185.55741 9.2323343 -58.770136 40.711703 45.755436 -185.55741 0 820900 -185.55781 -185.55781 2.918557 2.1630296 2.8642117 3.7284296 -185.55781 0 821000 -185.55783 -185.55783 -2.4592945 -3.200057 -2.2229353 -1.9548912 -185.55783 0 821100 -185.55783 -185.55783 -0.19312114 -0.03440076 -0.28520258 -0.25976007 -185.55783 0 821200 -185.55783 -185.55783 0.019978545 0.027056193 0.0094441103 0.023435332 -185.55783 0 821300 -185.55783 -185.55783 -0.0002692035 -0.00047781571 -0.00029365424 -3.6140549e-05 -185.55783 0 821320 -185.55783 -185.55783 -0.00011416108 -0.00010267267 1.472628e-06 -0.00024128319 -185.55783 0 Loop time of 6.81457 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.557414202 -185.557829242 -185.557829242 Force two-norm initial, final = 0.355794 1.39905e-06 Force max component initial, final = 0.245013 1.0058e-06 Final line search alpha, max atom move = 1 1.0058e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.186 | 5.186 | 5.186 | 0.0 | 76.10 Neigh | 0.95814 | 0.95814 | 0.95814 | 0.0 | 14.06 Comm | 0.27128 | 0.27128 | 0.27128 | 0.0 | 3.98 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.01 Other | | 0.398 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 821320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821320 -185.53001 -185.53001 13.740025 -50.523178 40.558258 51.184996 -185.53001 0 821400 -185.53044 -185.53044 0.002623131 -1.8600423 -0.46191747 2.3298292 -185.53044 0 821500 -185.53046 -185.53046 0.64110236 1.2060905 0.32457749 0.39263911 -185.53046 0 821600 -185.53046 -185.53046 0.031534696 -0.0076271672 0.06695093 0.035280325 -185.53046 0 821700 -185.53046 -185.53046 -0.00054138679 -0.00078190791 -0.00097205875 0.00012980628 -185.53046 0 821800 -185.53046 -185.53046 -0.00010920851 -0.00015326029 -0.00066023535 0.00048587012 -185.53046 0 821900 -185.53046 -185.53046 -3.2380907e-05 0.0001469338 0.000103161 -0.00034723752 -185.53046 0 822000 -185.53046 -185.53046 -1.2348432e-06 -3.4148195e-06 -3.424553e-06 3.1348428e-06 -185.53046 0 822014 -185.53046 -185.53046 -3.2769775e-06 -3.0206154e-06 -5.2886039e-06 -1.5217133e-06 -185.53046 0 Loop time of 9.26862 on 1 procs for 694 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 = -185.530006751 -185.530458599 -185.530458599 Force two-norm initial, final = 0.346397 2.62381e-08 Force max component initial, final = 0.213408 2.20477e-08 Final line search alpha, max atom move = 1 2.20477e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7567 | 7.7567 | 7.7567 | 0.0 | 83.69 Neigh | 0.62607 | 0.62607 | 0.62607 | 0.0 | 6.75 Comm | 0.21861 | 0.21861 | 0.21861 | 0.0 | 2.36 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.017726 | 0.017726 | 0.017726 | 0.0 | 0.19 Other | | 0.6493 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 822014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822014 -185.50506 -185.50506 8.9719028 -49.488063 33.332863 43.070908 -185.50506 0 822100 -185.5054 -185.5054 0.99552679 0.48703243 0.74424385 1.7553041 -185.5054 0 822200 -185.5054 -185.5054 0.57554497 0.03812694 0.0020675063 1.6864405 -185.5054 0 822300 -185.50541 -185.50541 0.34618964 -0.023529366 0.081036862 0.98106141 -185.50541 0 822400 -185.50541 -185.50541 0.042866428 0.0075766666 0.063117455 0.057905163 -185.50541 0 822500 -185.50541 -185.50541 0.043977815 -0.017396694 0.081800024 0.067530115 -185.50541 0 822600 -185.50541 -185.50541 0.028541745 0.036228957 0.023069241 0.026327036 -185.50541 0 822700 -185.50541 -185.50541 0.06421865 0.095641073 0.018049714 0.078965164 -185.50541 0 822800 -185.50541 -185.50541 0.0086616359 0.0016037951 -0.00033445543 0.024715568 -185.50541 0 822900 -185.50541 -185.50541 -0.00099371238 0.0010013307 0.001216922 -0.0051993899 -185.50541 0 823000 -185.50541 -185.50541 -0.00066416381 0.00044498114 -0.0043885053 0.0019510327 -185.50541 0 823100 -185.50541 -185.50541 -0.023053749 0.0057692858 -0.049646402 -0.02528413 -185.50541 0 823200 -185.50541 -185.50541 0.0001618633 5.7857267e-05 0.00034972235 7.8010291e-05 -185.50541 0 823300 -185.50541 -185.50541 1.0372501e-07 -4.7146793e-07 2.6318501e-07 5.1945794e-07 -185.50541 0 823400 -185.50541 -185.50541 -1.2005523e-12 -6.3633601e-09 5.312533e-09 1.0472255e-09 -185.50541 0 823427 -185.50541 -185.50541 1.0504576e-08 5.5623658e-09 1.5850125e-08 1.0101237e-08 -185.50541 0 Loop time of 18.9053 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.505061354 -185.505408631 -185.505408631 Force two-norm initial, final = 0.308748 8.45905e-11 Force max component initial, final = 0.206357 6.6085e-11 Final line search alpha, max atom move = 1 6.6085e-11 Iterations, force evaluations = 1413 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.249 | 16.249 | 16.249 | 0.0 | 85.95 Neigh | 1.0428 | 1.0428 | 1.0428 | 0.0 | 5.52 Comm | 0.44754 | 0.44754 | 0.44754 | 0.0 | 2.37 Output | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.00 Modify | 0.0029657 | 0.0029657 | 0.0029657 | 0.0 | 0.02 Other | | 1.163 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 823427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823427 -185.48593 -185.48593 10.773739 -28.323595 22.020156 38.624654 -185.48593 0 823500 -185.48613 -185.48613 1.715397 0.96896077 2.6134293 1.5638008 -185.48613 0 823600 -185.48615 -185.48615 1.5490765 0.6338583 1.26003 2.7533411 -185.48615 0 823700 -185.48616 -185.48616 0.77695464 0.51266386 0.46169396 1.3565061 -185.48616 0 823800 -185.48616 -185.48616 -0.0027018553 -0.013505064 -0.0057400363 0.011139534 -185.48616 0 823900 -185.48616 -185.48616 -0.00086020914 -0.0057374683 -0.0080829638 0.011239805 -185.48616 0 823940 -185.48616 -185.48616 -0.001481584 -0.0010731631 -0.0028080936 -0.00056349539 -185.48616 0 Loop time of 7.57037 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.485929715 -185.486158827 -185.486158827 Force two-norm initial, final = 0.22159 1.81004e-05 Force max component initial, final = 0.161071 1.17101e-05 Final line search alpha, max atom move = 1 1.17101e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5844 | 5.5844 | 5.5844 | 0.0 | 73.77 Neigh | 1.1866 | 1.1866 | 1.1866 | 0.0 | 15.67 Comm | 0.31033 | 0.31033 | 0.31033 | 0.0 | 4.10 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.28 Other | | 0.4674 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 238 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 : 823940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823940 -185.47393 -185.47393 10.1615 -9.8912514 12.864239 27.511512 -185.47393 0 824000 -185.47404 -185.47404 3.0052741 2.528738 1.4525581 5.0345262 -185.47404 0 824100 -185.47404 -185.47404 0.12238656 -0.13268238 0.22958902 0.27025304 -185.47404 0 824200 -185.47404 -185.47404 0.12480639 0.095708498 0.16682917 0.11188151 -185.47404 0 824300 -185.47404 -185.47404 0.03948486 -0.29301381 0.1052417 0.30622669 -185.47404 0 824400 -185.47404 -185.47404 0.0014733441 0.034681236 0.022091974 -0.052353178 -185.47404 0 824460 -185.47404 -185.47404 -0.0043898133 -0.00068577572 -0.0077617677 -0.0047218964 -185.47404 0 Loop time of 6.74543 on 1 procs for 520 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 = -185.473933777 -185.474040058 -185.474040058 Force two-norm initial, final = 0.134559 4.27864e-05 Force max component initial, final = 0.114738 3.23723e-05 Final line search alpha, max atom move = 1 3.23723e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9403 | 5.9403 | 5.9403 | 0.0 | 88.06 Neigh | 0.16348 | 0.16348 | 0.16348 | 0.0 | 2.42 Comm | 0.14814 | 0.14814 | 0.14814 | 0.0 | 2.20 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.02 Other | | 0.4923 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 824460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824460 -185.46964 -185.46964 3.3504361 -3.9617291 3.6828114 10.330226 -185.46964 0 824500 -185.46966 -185.46966 -0.71953829 -1.8015547 -0.41043894 0.053378721 -185.46966 0 824600 -185.46967 -185.46967 -0.08531692 0.23594165 -0.066204623 -0.42568778 -185.46967 0 824700 -185.46967 -185.46967 -0.056704076 -0.27994461 -0.11267808 0.22251047 -185.46967 0 824800 -185.46967 -185.46967 -0.071142382 0.013700326 0.091223702 -0.31835117 -185.46967 0 824900 -185.46967 -185.46967 0.047099076 0.024101321 -0.042080185 0.15927609 -185.46967 0 825000 -185.46967 -185.46967 -0.0010297081 -0.0045375371 -0.00050952445 0.0019579373 -185.46967 0 825100 -185.46967 -185.46967 -0.0092375817 -0.015326439 -0.003941826 -0.0084444807 -185.46967 0 825200 -185.46967 -185.46967 0.00011166454 -0.0011079552 -0.00070746849 0.0021504173 -185.46967 0 825240 -185.46967 -185.46967 -9.0015215e-06 -1.9341887e-05 -2.5041318e-05 1.7378641e-05 -185.46967 0 Loop time of 9.80122 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.469638423 -185.46966865 -185.46966865 Force two-norm initial, final = 0.0495131 8.40473e-07 Force max component initial, final = 0.0430867 1.7501e-07 Final line search alpha, max atom move = 0.5 8.75052e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9408 | 8.9408 | 8.9408 | 0.0 | 91.22 Neigh | 0.10453 | 0.10453 | 0.10453 | 0.0 | 1.07 Comm | 0.19543 | 0.19543 | 0.19543 | 0.0 | 1.99 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.02 Other | | 0.5586 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 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 : 825240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825240 -185.47278 -185.47278 -5.2035767 -2.6510116 -5.2490941 -7.7106243 -185.47278 0 825300 -185.47279 -185.47279 0.55595916 1.2800416 0.43099969 -0.043163775 -185.47279 0 825400 -185.47279 -185.47279 -0.099710003 -0.10415597 -0.20324644 0.0082724031 -185.47279 0 825500 -185.47279 -185.47279 0.011558963 0.025499952 0.0017550032 0.0074219351 -185.47279 0 825600 -185.47279 -185.47279 0.00027881847 0.001249862 0.001555348 -0.0019687546 -185.47279 0 825700 -185.47279 -185.47279 -0.00061994637 -0.00041892997 -0.00099324721 -0.00044766192 -185.47279 0 825800 -185.47279 -185.47279 -5.9286795e-07 -5.8514206e-07 -6.4232459e-07 -5.5113721e-07 -185.47279 0 825900 -185.47279 -185.47279 -3.0621969e-09 -4.2239199e-09 -8.6597782e-10 -4.0966929e-09 -185.47279 0 825935 -185.47279 -185.47279 -1.6292377e-09 -1.9714642e-09 -2.2711379e-09 -6.4511102e-10 -185.47279 0 Loop time of 8.75088 on 1 procs for 695 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.472784364 -185.472793375 -185.472793375 Force two-norm initial, final = 0.0408048 1.52964e-11 Force max component initial, final = 0.0321614 9.47274e-12 Final line search alpha, max atom move = 1 9.47274e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8408 | 7.8408 | 7.8408 | 0.0 | 89.60 Neigh | 0.11023 | 0.11023 | 0.11023 | 0.0 | 1.26 Comm | 0.23995 | 0.23995 | 0.23995 | 0.0 | 2.74 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.02 Other | | 0.5582 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825935 -185.4837 -185.4837 -7.9248405 6.3620512 -11.913289 -18.223283 -185.4837 0 826000 -185.48376 -185.48376 -0.17654617 -0.19529566 -0.40431179 0.069968936 -185.48376 0 826100 -185.48376 -185.48376 -0.34530432 -0.095149208 -0.30526845 -0.6354953 -185.48376 0 826200 -185.48376 -185.48376 0.03366115 0.39918463 0.005456085 -0.30365727 -185.48376 0 826300 -185.48376 -185.48376 -0.0040816727 0.26574862 -0.030625502 -0.24736814 -185.48376 0 826400 -185.48376 -185.48376 -0.0018656446 0.0074123444 -0.0031858328 -0.0098234455 -185.48376 0 826500 -185.48376 -185.48376 -0.00078587337 -0.001431481 0.00013149334 -0.0010576324 -185.48376 0 826600 -185.48376 -185.48376 -0.00065437248 -1.9165756e-05 -0.0020828531 0.00013890138 -185.48376 0 826657 -185.48376 -185.48376 -6.7834753e-05 0.00010492548 -0.00020268876 -0.00010574098 -185.48376 0 Loop time of 9.26157 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.483699622 -185.483763391 -185.483763391 Force two-norm initial, final = 0.0958925 1.08069e-06 Force max component initial, final = 0.0760069 8.45369e-07 Final line search alpha, max atom move = 1 8.45369e-07 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2311 | 8.2311 | 8.2311 | 0.0 | 88.87 Neigh | 0.28747 | 0.28747 | 0.28747 | 0.0 | 3.10 Comm | 0.14175 | 0.14175 | 0.14175 | 0.0 | 1.53 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.02 Other | | 0.5995 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 826657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826657 -185.50127 -185.50127 -8.099218 32.48376 -19.087294 -37.69412 -185.50127 0 826700 -185.50145 -185.50145 0.58515789 -2.2956354 -0.70386729 4.7549764 -185.50145 0 826800 -185.50148 -185.50148 -0.89568632 -1.5573811 -1.8743095 0.74463159 -185.50148 0 826900 -185.50149 -185.50149 -0.68284427 -1.5591853 -1.0211389 0.53179146 -185.50149 0 827000 -185.50149 -185.50149 -0.38699212 -0.22056156 -0.11658727 -0.82382753 -185.50149 0 827100 -185.50149 -185.50149 -0.01076544 0.037004769 0.058855938 -0.12815703 -185.50149 0 827200 -185.50149 -185.50149 -0.13127206 -0.099940199 -0.38045352 0.08657755 -185.50149 0 827300 -185.50149 -185.50149 -0.071275375 -0.071430057 -0.065896012 -0.076500056 -185.50149 0 827400 -185.50149 -185.50149 -0.011397917 -0.0072793492 -0.048336497 0.021422096 -185.50149 0 827500 -185.50149 -185.50149 -0.039642996 0.0021371075 -0.048465477 -0.072600619 -185.50149 0 827600 -185.50149 -185.50149 0.019361248 9.5295793e-06 0.00054349851 0.057530716 -185.50149 0 827700 -185.50149 -185.50149 -0.001616572 -0.00038086815 0.015826749 -0.020295596 -185.50149 0 827800 -185.50149 -185.50149 -0.0076085655 -0.015948125 -0.03445224 0.027574668 -185.50149 0 827900 -185.50149 -185.50149 0.017159134 0.0025321473 0.013952931 0.034992323 -185.50149 0 828000 -185.50149 -185.50149 0.0059257806 0.017228191 0.01681967 -0.016270519 -185.50149 0 828100 -185.50149 -185.50149 0.0046754764 -0.056802748 -0.055680568 0.12650975 -185.50149 0 828200 -185.50149 -185.50149 -0.0004027256 -0.0013359584 -0.0013220271 0.0014498087 -185.50149 0 828300 -185.50149 -185.50149 -0.00016926739 -0.00018600278 -7.5896465e-05 -0.00024590292 -185.50149 0 828365 -185.50149 -185.50149 -2.4827813e-06 -9.0999193e-06 9.7992435e-06 -8.1476679e-06 -185.50149 0 Loop time of 22.726 on 1 procs for 1708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.501271171 -185.501489679 -185.501489679 Force two-norm initial, final = 0.223651 6.70117e-08 Force max component initial, final = 0.157206 4.08688e-08 Final line search alpha, max atom move = 1 4.08688e-08 Iterations, force evaluations = 1708 3416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.349 | 19.349 | 19.349 | 0.0 | 85.14 Neigh | 1.1475 | 1.1475 | 1.1475 | 0.0 | 5.05 Comm | 0.71255 | 0.71255 | 0.71255 | 0.0 | 3.14 Output | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.00 Modify | 0.060622 | 0.060622 | 0.060622 | 0.0 | 0.27 Other | | 1.456 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 275 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828365 -185.52491 -185.52491 1.917831 44.155783 -26.999832 -11.402459 -185.52491 0 828400 -185.52509 -185.52509 -0.12039365 -0.45233512 -0.031450409 0.12260458 -185.52509 0 828500 -185.5251 -185.5251 -0.054974287 -0.054014049 -0.046287601 -0.064621212 -185.5251 0 828600 -185.5251 -185.5251 -0.0091293557 -0.012378028 -0.0076774032 -0.0073326357 -185.5251 0 828700 -185.5251 -185.5251 -0.0058715023 -0.00077993086 -0.029012765 0.012178189 -185.5251 0 828800 -185.5251 -185.5251 3.6128093e-05 3.8064093e-05 3.4276828e-05 3.6043358e-05 -185.5251 0 828900 -185.5251 -185.5251 -7.4620794e-08 -6.5091747e-08 -1.2471818e-08 -1.4629882e-07 -185.5251 0 829000 -185.5251 -185.5251 -4.2380263e-11 -5.5681344e-10 1.0119515e-10 3.284775e-10 -185.5251 0 829039 -185.5251 -185.5251 -6.7116443e-10 -1.3353776e-09 5.1629797e-10 -1.1944137e-09 -185.5251 0 Loop time of 8.57717 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.524906133 -185.525095248 -185.525095248 Force two-norm initial, final = 0.222977 1.04123e-11 Force max component initial, final = 0.184138 5.56752e-12 Final line search alpha, max atom move = 1 5.56752e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7354 | 7.7354 | 7.7354 | 0.0 | 90.19 Neigh | 0.09988 | 0.09988 | 0.09988 | 0.0 | 1.16 Comm | 0.11338 | 0.11338 | 0.11338 | 0.0 | 1.32 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.02 Other | | 0.6269 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 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 : 829039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829039 -185.55188 -185.55188 -9.4565187 48.951896 -32.816429 -44.505023 -185.55188 0 829100 -185.55224 -185.55224 -0.25949343 -0.51571873 -0.50411779 0.24135624 -185.55224 0 829200 -185.55226 -185.55226 -0.035211122 0.052406682 0.16704069 -0.32508074 -185.55226 0 829300 -185.55226 -185.55226 -0.17621246 -0.084148569 -0.15262693 -0.29186188 -185.55226 0 829400 -185.55226 -185.55226 0.0048441112 -0.002605031 0.01143602 0.0057013445 -185.55226 0 829500 -185.55226 -185.55226 5.9793762e-05 4.9730765e-05 5.2931792e-05 7.6718728e-05 -185.55226 0 829590 -185.55226 -185.55226 -7.1413748e-08 -6.8512266e-08 -6.6791462e-08 -7.8937517e-08 -185.55226 0 Loop time of 7.55897 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 = -185.551877461 -185.552257208 -185.552257208 Force two-norm initial, final = 0.310034 6.25393e-10 Force max component initial, final = 0.204142 3.2922e-10 Final line search alpha, max atom move = 1 3.2922e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4256 | 6.4256 | 6.4256 | 0.0 | 85.01 Neigh | 0.40535 | 0.40535 | 0.40535 | 0.0 | 5.36 Comm | 0.25727 | 0.25727 | 0.25727 | 0.0 | 3.40 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.02 Other | | 0.4694 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 130 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 : 829590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829590 -185.57892 -185.57892 -3.107588 59.537918 -38.014777 -30.845904 -185.57892 0 829600 -185.57919 -185.57919 -12.538113 7.275694 -25.999524 -18.890509 -185.57919 0 829700 -185.57926 -185.57926 0.18178106 0.15600943 0.2172974 0.17203636 -185.57926 0 829800 -185.57926 -185.57926 -0.15047703 -0.1767122 -0.44668615 0.17196726 -185.57926 0 829900 -185.57926 -185.57926 -0.1256058 -0.22473332 -0.29785994 0.14577585 -185.57926 0 830000 -185.57926 -185.57926 -0.0044095736 -0.023448525 0.0050742569 0.0051455476 -185.57926 0 830100 -185.57926 -185.57926 0.032492337 0.044923309 0.014009382 0.03854432 -185.57926 0 830200 -185.57926 -185.57926 -0.00099451172 -0.00027191179 -0.0014518871 -0.0012597362 -185.57926 0 830296 -185.57926 -185.57926 -0.00018688872 -0.00056676203 -0.0010300885 0.0010361844 -185.57926 0 Loop time of 9.22112 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.57891694 -185.579262122 -185.579262122 Force two-norm initial, final = 0.323319 6.54408e-06 Force max component initial, final = 0.248267 4.32121e-06 Final line search alpha, max atom move = 1 4.32121e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9249 | 7.9249 | 7.9249 | 0.0 | 85.94 Neigh | 0.32234 | 0.32234 | 0.32234 | 0.0 | 3.50 Comm | 0.28155 | 0.28155 | 0.28155 | 0.0 | 3.05 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.02 Other | | 0.6907 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830296 -185.60284 -185.60284 -8.0602014 58.400195 -42.685622 -39.895177 -185.60284 0 830300 -185.60295 -185.60295 20.774975 28.268596 5.3147984 28.74153 -185.60295 0 830400 -185.60318 -185.60318 2.4850092 3.8335541 2.7234782 0.89799543 -185.60318 0 830500 -185.60319 -185.60319 0.11848999 0.13267184 0.097440285 0.12535783 -185.60319 0 830600 -185.60319 -185.60319 0.067708075 -0.15014325 0.038821251 0.31444622 -185.60319 0 830700 -185.60319 -185.60319 -0.00070662168 -0.0008402013 -0.00059349475 -0.00068616898 -185.60319 0 830800 -185.60319 -185.60319 -1.6705089e-05 0.00020118834 1.9863125e-05 -0.00027116674 -185.60319 0 830825 -185.60319 -185.60319 1.2360223e-05 1.402763e-05 6.7436679e-06 1.6309371e-05 -185.60319 0 Loop time of 6.99734 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.602837711 -185.603186198 -185.603186198 Force two-norm initial, final = 0.345967 1.21569e-07 Force max component initial, final = 0.243515 6.80127e-08 Final line search alpha, max atom move = 1 6.80127e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9327 | 5.9327 | 5.9327 | 0.0 | 84.78 Neigh | 0.41864 | 0.41864 | 0.41864 | 0.0 | 5.98 Comm | 0.20765 | 0.20765 | 0.20765 | 0.0 | 2.97 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.02 Other | | 0.4371 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 78 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 : 830825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830825 -185.61986 -185.61986 -5.5629487 57.418838 -45.613868 -28.493816 -185.61986 0 830900 -185.62008 -185.62008 0.75682474 0.83290667 0.64800328 0.78956427 -185.62008 0 831000 -185.62008 -185.62008 -0.12449279 0.042489874 0.17991176 -0.59588001 -185.62008 0 831100 -185.62008 -185.62008 -0.057668511 -0.062297708 0.16965697 -0.28036479 -185.62008 0 831200 -185.62008 -185.62008 -0.039108481 -0.055335838 0.1066804 -0.16867001 -185.62008 0 831300 -185.62008 -185.62008 -0.029721138 -0.054847062 -0.040527514 0.0062111625 -185.62008 0 831400 -185.62008 -185.62008 0.012790258 0.015272739 0.0044193199 0.018678716 -185.62008 0 831500 -185.62008 -185.62008 -0.0042559144 -0.0016576274 0.0050178392 -0.016127955 -185.62008 0 831600 -185.62008 -185.62008 -0.00010861224 -0.00020302236 -8.9296649e-05 -3.3517717e-05 -185.62008 0 831700 -185.62008 -185.62008 -7.5643391e-06 -7.9494455e-06 -8.7524281e-06 -5.9911436e-06 -185.62008 0 831800 -185.62008 -185.62008 1.1460039e-08 1.2195053e-08 1.2796876e-08 9.3881885e-09 -185.62008 0 831900 -185.62008 -185.62008 -5.3309775e-10 -2.4619174e-09 -4.6884309e-10 1.3314672e-09 -185.62008 0 832000 -185.62008 -185.62008 4.6457809e-10 -5.3601863e-10 -2.9757189e-10 2.2273248e-09 -185.62008 0 832008 -185.62008 -185.62008 -3.449941e-09 -2.8929818e-10 -3.5932283e-09 -6.4672966e-09 -185.62008 0 Loop time of 15.0425 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 = -185.619863845 -185.620084627 -185.620084627 Force two-norm initial, final = 0.328864 3.13649e-11 Force max component initial, final = 0.239406 2.69671e-11 Final line search alpha, max atom move = 1 2.69671e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.621 | 13.621 | 13.621 | 0.0 | 90.55 Neigh | 0.16446 | 0.16446 | 0.16446 | 0.0 | 1.09 Comm | 0.26672 | 0.26672 | 0.26672 | 0.0 | 1.77 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.002444 | 0.002444 | 0.002444 | 0.0 | 0.02 Other | | 0.9873 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 39 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 : 832008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832008 -185.62631 -185.62631 -1.9292818 52.110001 -46.823234 -11.074613 -185.62631 0 832100 -185.6264 -185.6264 -0.084109238 -0.095077066 0.50620523 -0.66345588 -185.6264 0 832200 -185.6264 -185.6264 0.097930037 -0.025538558 0.09926521 0.22006346 -185.6264 0 832300 -185.6264 -185.6264 -0.0033386994 -0.0050067522 0.12115752 -0.12616686 -185.6264 0 832400 -185.6264 -185.6264 0.014601829 0.022391787 0.011544119 0.0098695806 -185.6264 0 832500 -185.6264 -185.6264 -0.00019297584 0.0021453495 0.00037633859 -0.0031006156 -185.6264 0 832600 -185.6264 -185.6264 -0.0010313871 -0.002835431 -0.00024432915 -1.4401256e-05 -185.6264 0 832700 -185.6264 -185.6264 1.6905168e-05 -3.4062163e-05 -0.00012491115 0.00020968882 -185.6264 0 832800 -185.6264 -185.6264 -2.941551e-06 -4.6691185e-06 1.5381454e-06 -5.6936798e-06 -185.6264 0 832900 -185.6264 -185.6264 -8.0992645e-08 -6.8559869e-07 -3.5620574e-07 7.988265e-07 -185.6264 0 833000 -185.6264 -185.6264 -1.3754456e-10 1.6827273e-09 4.2080649e-10 -2.5161675e-09 -185.6264 0 833019 -185.6264 -185.6264 6.2672187e-10 2.1549492e-09 2.8672502e-09 -3.1420338e-09 -185.6264 0 Loop time of 12.7672 on 1 procs for 1011 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.626309322 -185.626404807 -185.626404807 Force two-norm initial, final = 0.295892 3.3367e-11 Force max component initial, final = 0.217261 1.31004e-11 Final line search alpha, max atom move = 1 1.31004e-11 Iterations, force evaluations = 1011 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.59 | 11.59 | 11.59 | 0.0 | 90.78 Neigh | 0.083433 | 0.083433 | 0.083433 | 0.0 | 0.65 Comm | 0.33037 | 0.33037 | 0.33037 | 0.0 | 2.59 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0020611 | 0.0020611 | 0.0020611 | 0.0 | 0.02 Other | | 0.7606 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833019 -185.61916 -185.61916 -3.4535144 39.996044 -48.066081 -2.2905066 -185.61916 0 833100 -185.61922 -185.61922 -0.121379 0.027314068 -0.10182471 -0.28962637 -185.61922 0 833200 -185.61922 -185.61922 0.081020503 0.030891691 -0.042556487 0.2547263 -185.61922 0 833300 -185.61922 -185.61922 -0.10522703 -0.091063593 -0.17279503 -0.051822452 -185.61922 0 833400 -185.61922 -185.61922 0.00035347149 -0.00088406444 0.0021915162 -0.00024703734 -185.61922 0 833500 -185.61922 -185.61922 -0.0036175331 -0.0033149672 -0.0050087788 -0.0025288534 -185.61922 0 833600 -185.61922 -185.61922 -4.8656642e-05 8.3063087e-05 -0.00012194068 -0.00010709233 -185.61922 0 833700 -185.61922 -185.61922 -1.5371752e-05 -1.8519503e-05 -1.053464e-05 -1.7061113e-05 -185.61922 0 833779 -185.61922 -185.61922 -1.786669e-07 -1.8556771e-07 -1.8032019e-07 -1.7011281e-07 -185.61922 0 Loop time of 9.57374 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.619156013 -185.619223011 -185.619223011 Force two-norm initial, final = 0.261046 4.36431e-09 Force max component initial, final = 0.200397 9.59821e-10 Final line search alpha, max atom move = 0.5 4.7991e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5299 | 8.5299 | 8.5299 | 0.0 | 89.10 Neigh | 0.070119 | 0.070119 | 0.070119 | 0.0 | 0.73 Comm | 0.19844 | 0.19844 | 0.19844 | 0.0 | 2.07 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.042378 | 0.042378 | 0.042378 | 0.0 | 0.44 Other | | 0.7327 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 833779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833779 -185.59661 -185.59661 7.7317245 29.686363 -43.914998 37.423809 -185.59661 0 833800 -185.59685 -185.59685 -0.44460294 0.029311654 0.93491749 -2.298038 -185.59685 0 833900 -185.59689 -185.59689 0.51530807 -0.23395246 0.70919646 1.0706802 -185.59689 0 834000 -185.5969 -185.5969 0.17772768 0.3119311 0.1505897 0.070662256 -185.5969 0 834100 -185.5969 -185.5969 -0.013432821 -0.025459062 -0.0299709 0.015131501 -185.5969 0 834200 -185.5969 -185.5969 0.00051570421 0.00027880998 -0.00013513837 0.001403441 -185.5969 0 834300 -185.5969 -185.5969 0.0024280375 0.0042602362 0.00044372954 0.0025801466 -185.5969 0 834305 -185.5969 -185.5969 -9.9540322e-05 -9.90536e-05 -7.1538851e-05 -0.00012802852 -185.5969 0 Loop time of 7.04698 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.59660771 -185.596897297 -185.596897297 Force two-norm initial, final = 0.272329 2.72753e-06 Force max component initial, final = 0.183085 6.21971e-07 Final line search alpha, max atom move = 1 6.21971e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9452 | 5.9452 | 5.9452 | 0.0 | 84.37 Neigh | 0.49642 | 0.49642 | 0.49642 | 0.0 | 7.04 Comm | 0.1635 | 0.1635 | 0.1635 | 0.0 | 2.32 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.02 Other | | 0.4405 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 90 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834305 -185.55827 -185.55827 7.005628 11.724193 -41.787885 51.080576 -185.55827 0 834400 -185.55892 -185.55892 0.69073855 0.97655945 1.0361446 0.059511607 -185.55892 0 834500 -185.55893 -185.55893 -0.076772898 -0.18179968 -0.21244952 0.1639305 -185.55893 0 834600 -185.55894 -185.55894 -0.71400388 -0.39252591 -0.50113392 -1.2483518 -185.55894 0 834700 -185.55894 -185.55894 -0.040508876 -0.0051737487 -0.01855191 -0.097800969 -185.55894 0 834800 -185.55894 -185.55894 -0.10855065 -0.079404921 -0.16838279 -0.077864249 -185.55894 0 834900 -185.55894 -185.55894 -0.00068398172 0.0026763355 0.0027140164 -0.007442297 -185.55894 0 835000 -185.55894 -185.55894 0.00059568833 0.00014874225 0.00093510642 0.00070321632 -185.55894 0 835100 -185.55894 -185.55894 -5.9300107e-05 -0.00011575243 -1.4785991e-05 -4.7361904e-05 -185.55894 0 835200 -185.55894 -185.55894 -3.7412629e-07 -9.6710048e-07 3.0754232e-08 -1.8603261e-07 -185.55894 0 835300 -185.55894 -185.55894 -4.7555832e-09 -7.0070675e-09 -4.7491597e-09 -2.5105224e-09 -185.55894 0 835383 -185.55894 -185.55894 -1.0606387e-08 -1.6738026e-08 2.9700821e-09 -1.8051217e-08 -185.55894 0 Loop time of 14.4163 on 1 procs for 1078 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.55827125 -185.558936948 -185.558936948 Force two-norm initial, final = 0.284338 1.03515e-10 Force max component initial, final = 0.212973 7.52505e-11 Final line search alpha, max atom move = 1 7.52505e-11 Iterations, force evaluations = 1078 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.255 | 12.255 | 12.255 | 0.0 | 85.01 Neigh | 0.85414 | 0.85414 | 0.85414 | 0.0 | 5.92 Comm | 0.34902 | 0.34902 | 0.34902 | 0.0 | 2.42 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.022671 | 0.022671 | 0.022671 | 0.0 | 0.16 Other | | 0.9352 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 192 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 : 835383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835383 -185.50554 -185.50554 20.069968 1.8671221 -33.072507 91.415289 -185.50554 0 835400 -185.50667 -185.50667 -1.1234604 -2.9074268 -3.45619 2.9932355 -185.50667 0 835500 -185.50695 -185.50695 -2.3361283 -2.421209 -3.476125 -1.111051 -185.50695 0 835600 -185.50696 -185.50696 -0.21811108 -0.1823452 -0.37025869 -0.10172934 -185.50696 0 835700 -185.50696 -185.50696 0.0092684969 0.003577984 0.0070384726 0.017189034 -185.50696 0 835800 -185.50696 -185.50696 -0.0016175764 7.5379051e-05 -0.0043077635 -0.00062034492 -185.50696 0 835900 -185.50696 -185.50696 -8.0958832e-05 -0.00014072815 -7.8156276e-05 -2.3992071e-05 -185.50696 0 836000 -185.50696 -185.50696 -1.2903933e-06 -5.2734538e-06 7.2635273e-06 -5.8612534e-06 -185.50696 0 836100 -185.50696 -185.50696 -3.2011687e-07 -5.1426098e-07 3.3289713e-07 -7.7898675e-07 -185.50696 0 836200 -185.50696 -185.50696 7.6048606e-08 2.1179522e-07 -2.0069163e-07 2.1704222e-07 -185.50696 0 836207 -185.50696 -185.50696 2.3996965e-07 3.1490683e-07 2.7563047e-07 1.2937165e-07 -185.50696 0 Loop time of 10.9877 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 = -185.505544268 -185.506962304 -185.506962304 Force two-norm initial, final = 0.412255 2.05597e-09 Force max component initial, final = 0.381166 1.31331e-09 Final line search alpha, max atom move = 1 1.31331e-09 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2894 | 9.2894 | 9.2894 | 0.0 | 84.54 Neigh | 0.6697 | 0.6697 | 0.6697 | 0.0 | 6.09 Comm | 0.22743 | 0.22743 | 0.22743 | 0.0 | 2.07 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.02 Other | | 0.7993 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 148 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 : 836207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836207 -185.44171 -185.44171 22.085873 -14.727271 -32.047127 113.03202 -185.44171 0 836300 -185.44374 -185.44374 2.4121979 3.3647804 -0.74815447 4.6199679 -185.44374 0 836400 -185.44379 -185.44379 1.3960776 -0.90922715 -0.91062251 6.0080825 -185.44379 0 836500 -185.44385 -185.44385 -0.49423023 1.1392138 -0.10064724 -2.5212572 -185.44385 0 836600 -185.44386 -185.44386 1.3584261 0.33062354 1.6389018 2.105753 -185.44386 0 836700 -185.44386 -185.44386 0.11955059 0.1824834 0.020031215 0.15613716 -185.44386 0 836800 -185.44386 -185.44386 0.028983903 0.029631167 -0.12585698 0.18317753 -185.44386 0 836900 -185.44386 -185.44386 0.019742341 0.0055555704 0.027019243 0.026652209 -185.44386 0 837000 -185.44386 -185.44386 -0.0015804093 -0.0017374113 -0.0018934343 -0.0011103823 -185.44386 0 837100 -185.44386 -185.44386 -1.8574964e-05 -3.2101557e-05 -7.8395987e-06 -1.5783736e-05 -185.44386 0 837200 -185.44386 -185.44386 -1.0940184e-07 -1.715786e-07 -7.7998018e-08 -7.8628892e-08 -185.44386 0 837256 -185.44386 -185.44386 -5.9666156e-09 -9.1345897e-09 -7.777007e-09 -9.8825014e-10 -185.44386 0 Loop time of 14.9638 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 = -185.441712718 -185.443859219 -185.443859219 Force two-norm initial, final = 0.502172 6.73922e-11 Force max component initial, final = 0.471383 3.81097e-11 Final line search alpha, max atom move = 1 3.81097e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.153 | 12.153 | 12.153 | 0.0 | 81.22 Neigh | 1.4178 | 1.4178 | 1.4178 | 0.0 | 9.47 Comm | 0.45045 | 0.45045 | 0.45045 | 0.0 | 3.01 Output | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.14 Modify | 0.018497 | 0.018497 | 0.018497 | 0.0 | 0.12 Other | | 0.9029 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 387 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837256 -185.37087 -185.37087 20.756667 -32.045778 -33.030595 127.34637 -185.37087 0 837300 -185.37322 -185.37322 -3.1306495 -3.4115075 -4.4637042 -1.5167369 -185.37322 0 837400 -185.37335 -185.37335 -4.2190072 -3.1943773 -2.480636 -6.9820081 -185.37335 0 837500 -185.37342 -185.37342 -1.6702482 -1.0070906 -1.2044881 -2.7991658 -185.37342 0 837600 -185.37342 -185.37342 -0.35200811 -0.16547733 -0.18840614 -0.70214086 -185.37342 0 837700 -185.37343 -185.37343 -0.026578607 -0.059695518 0.099238092 -0.1192784 -185.37343 0 837800 -185.37343 -185.37343 0.0066724534 0.020063591 -0.021657054 0.021610822 -185.37343 0 837900 -185.37343 -185.37343 0.028258246 0.019268472 0.042264131 0.023242136 -185.37343 0 838000 -185.37343 -185.37343 -0.0083255987 -0.049980041 0.17141815 -0.1464149 -185.37343 0 838100 -185.37343 -185.37343 0.0036148995 0.0092940397 0.0041143209 -0.0025636622 -185.37343 0 838200 -185.37343 -185.37343 2.7667373e-05 0.00010531329 -3.2447569e-05 1.0136399e-05 -185.37343 0 838220 -185.37343 -185.37343 4.1867167e-05 -7.8435022e-05 0.00012499864 7.9037883e-05 -185.37343 0 Loop time of 14.1356 on 1 procs for 964 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.37086785 -185.373426749 -185.373426749 Force two-norm initial, final = 0.573993 7.06547e-07 Force max component initial, final = 0.531221 5.21574e-07 Final line search alpha, max atom move = 1 5.21574e-07 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.014 | 11.014 | 11.014 | 0.0 | 77.91 Neigh | 1.7525 | 1.7525 | 1.7525 | 0.0 | 12.40 Comm | 0.63159 | 0.63159 | 0.63159 | 0.0 | 4.47 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.022451 | 0.022451 | 0.022451 | 0.0 | 0.16 Other | | 0.715 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 420 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838220 -185.29653 -185.29653 38.483332 -27.608933 -13.248618 156.30755 -185.29653 0 838300 -185.29963 -185.29963 -1.4087478 -8.0727997 -6.4186761 10.265232 -185.29963 0 838400 -185.29973 -185.29973 1.6476079 2.5700589 2.9519262 -0.57916145 -185.29973 0 838500 -185.29976 -185.29976 1.4869296 2.184534 2.0957198 0.18053503 -185.29976 0 838600 -185.29977 -185.29977 0.22519612 0.13459206 0.1181752 0.42282109 -185.29977 0 838700 -185.29977 -185.29977 -0.048628455 0.29325321 -0.34002247 -0.099116101 -185.29977 0 838800 -185.29977 -185.29977 0.022967898 0.24212653 -0.082357952 -0.090864885 -185.29977 0 838900 -185.29977 -185.29977 0.095047225 0.23649516 0.17444962 -0.1258031 -185.29977 0 839000 -185.29977 -185.29977 0.00024996475 -0.0022764122 0.001738873 0.0012874335 -185.29977 0 839100 -185.29977 -185.29977 0.00014690987 6.9431197e-05 0.00023024592 0.00014105248 -185.29977 0 839164 -185.29977 -185.29977 1.7229347e-05 3.9910577e-05 -5.1133532e-05 6.2910997e-05 -185.29977 0 Loop time of 14.4117 on 1 procs for 944 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 = -185.296526138 -185.299770484 -185.299770484 Force two-norm initial, final = 0.673899 7.5989e-07 Force max component initial, final = 0.652161 2.62432e-07 Final line search alpha, max atom move = 1 2.62432e-07 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.638 | 10.638 | 10.638 | 0.0 | 73.82 Neigh | 2.362 | 2.362 | 2.362 | 0.0 | 16.39 Comm | 0.61483 | 0.61483 | 0.61483 | 0.0 | 4.27 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.034569 | 0.034569 | 0.034569 | 0.0 | 0.24 Other | | 0.7619 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 546 Dangerous builds = 472 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839164 -185.2235 -185.2235 32.334189 -35.101038 -11.577975 143.68158 -185.2235 0 839200 -185.22624 -185.22624 -6.8476846 -6.0540155 -7.5047919 -6.9842466 -185.22624 0 839300 -185.22643 -185.22643 1.1478869 0.088376718 0.50346341 2.8518205 -185.22643 0 839400 -185.22645 -185.22645 1.6825606 1.1826692 0.99543239 2.8695802 -185.22645 0 839500 -185.22647 -185.22647 1.1068322 0.70388578 0.74652319 1.8700877 -185.22647 0 839600 -185.22647 -185.22647 -0.3015432 0.72113239 -0.40975363 -1.2160084 -185.22647 0 839700 -185.22647 -185.22647 0.025246818 -0.083234201 -0.026568307 0.18554296 -185.22647 0 839800 -185.22647 -185.22647 0.041261238 -0.0039129041 0.016972046 0.11072457 -185.22647 0 839900 -185.22647 -185.22647 0.0077113005 -0.0075459394 -0.0043546279 0.035034469 -185.22647 0 839957 -185.22647 -185.22647 -1.8418938e-06 3.1121436e-06 -1.5839035e-06 -7.0539214e-06 -185.22647 0 Loop time of 12.0651 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.223498874 -185.226470951 -185.226470951 Force two-norm initial, final = 0.629004 8.87819e-07 Force max component initial, final = 0.599696 1.9066e-07 Final line search alpha, max atom move = 0.5 9.53302e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.016 | 9.016 | 9.016 | 0.0 | 74.73 Neigh | 1.9973 | 1.9973 | 1.9973 | 0.0 | 16.55 Comm | 0.26265 | 0.26265 | 0.26265 | 0.0 | 2.18 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.022043 | 0.022043 | 0.022043 | 0.0 | 0.18 Other | | 0.7668 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 459 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839957 -185.21418 -185.21418 10.357405 1.5401449 -8.1406125 37.672684 -185.21418 0 840000 -185.21431 -185.21431 0.56179999 0.56266597 0.57657655 0.54615744 -185.21431 0 840100 -185.21432 -185.21432 0.013431747 -0.046799473 0.2136442 -0.12654948 -185.21432 0 840200 -185.21432 -185.21432 0.11215836 0.36605891 0.010752832 -0.040336648 -185.21432 0 840300 -185.21432 -185.21432 -0.17401711 -0.1061935 -0.3290153 -0.08684252 -185.21432 0 840400 -185.21432 -185.21432 0.048226024 0.020045894 0.071133655 0.053498522 -185.21432 0 840493 -185.21432 -185.21432 -0.0047858717 -0.0031047654 -0.0041246862 -0.0071281634 -185.21432 0 Loop time of 6.92617 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 = -185.214184094 -185.214322125 -185.214322125 Force two-norm initial, final = 0.162193 5.55997e-05 Force max component initial, final = 0.157287 2.97597e-05 Final line search alpha, max atom move = 1 2.97597e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0398 | 6.0398 | 6.0398 | 0.0 | 87.20 Neigh | 0.12687 | 0.12687 | 0.12687 | 0.0 | 1.83 Comm | 0.18529 | 0.18529 | 0.18529 | 0.0 | 2.68 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.02 Other | | 0.5729 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840493 -185.14083 -185.14083 29.520282 -40.583488 -11.404324 140.54866 -185.14083 0 840500 -185.14264 -185.14264 -1.8118168 -5.9542582 -3.9590676 4.4778754 -185.14264 0 840600 -185.14355 -185.14355 2.9221779 0.50059746 5.0850692 3.1808672 -185.14355 0 840700 -185.1436 -185.1436 1.1506224 1.392361 1.9426355 0.11687062 -185.1436 0 840800 -185.14362 -185.14362 -0.027400261 0.053419016 -0.046593777 -0.089026022 -185.14362 0 840900 -185.14362 -185.14362 -0.031430947 0.0012012189 -0.066835368 -0.028658692 -185.14362 0 841000 -185.14362 -185.14362 -0.013779486 0.011614328 -0.023003682 -0.029949103 -185.14362 0 841100 -185.14362 -185.14362 -0.00041770797 -0.00034309102 -0.00080746713 -0.00010256577 -185.14362 0 841200 -185.14362 -185.14362 -2.3998132e-05 -2.185256e-05 -2.6134145e-05 -2.400769e-05 -185.14362 0 Loop time of 10.1055 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.140829101 -185.143620627 -185.143620627 Force two-norm initial, final = 0.621971 4.46001e-07 Force max component initial, final = 0.586862 1.09153e-07 Final line search alpha, max atom move = 1 1.09153e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5724 | 7.5724 | 7.5724 | 0.0 | 74.93 Neigh | 1.5407 | 1.5407 | 1.5407 | 0.0 | 15.25 Comm | 0.42889 | 0.42889 | 0.42889 | 0.0 | 4.24 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.01 Other | | 0.5619 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 270 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841200 -185.07691 -185.07691 27.340302 -45.718125 -6.9746882 134.71372 -185.07691 0 841300 -185.07921 -185.07921 2.0360374 3.2370646 3.5601489 -0.68910118 -185.07921 0 841400 -185.07927 -185.07927 1.2744087 3.1949626 2.8848158 -2.2565523 -185.07927 0 841500 -185.07928 -185.07928 0.4561502 0.84282612 0.9268773 -0.4012528 -185.07928 0 841600 -185.07929 -185.07929 -0.035189402 -0.11730955 0.095681088 -0.083939742 -185.07929 0 841700 -185.07929 -185.07929 0.040745865 -0.32044108 -0.20030034 0.64297902 -185.07929 0 841800 -185.07929 -185.07929 0.081548269 0.073718776 0.15807418 0.012851849 -185.07929 0 841900 -185.07929 -185.07929 -0.038636276 -0.03562077 0.17297489 -0.25326295 -185.07929 0 842000 -185.07929 -185.07929 0.052846219 0.10221342 0.092633166 -0.036307931 -185.07929 0 842100 -185.07929 -185.07929 0.044493848 0.072412837 -0.0081465212 0.069215227 -185.07929 0 842200 -185.07929 -185.07929 0.0021310994 0.0033256851 0.0012216189 0.0018459942 -185.07929 0 842300 -185.07929 -185.07929 -0.00021392915 0.00082887261 0.0042048521 -0.0056755122 -185.07929 0 842400 -185.07929 -185.07929 -3.1790075e-05 -2.5974146e-05 -2.5839694e-05 -4.3556386e-05 -185.07929 0 842500 -185.07929 -185.07929 2.6965747e-07 -2.7774481e-07 8.9265494e-07 1.9406228e-07 -185.07929 0 842600 -185.07929 -185.07929 9.1289948e-08 -2.3798836e-08 1.4471759e-08 2.8319692e-07 -185.07929 0 842700 -185.07929 -185.07929 -2.1106108e-08 -1.6018059e-08 -3.1699739e-08 -1.5600526e-08 -185.07929 0 842765 -185.07929 -185.07929 -8.8677951e-10 -5.2703807e-10 -3.0267664e-09 8.9346598e-10 -185.07929 0 Loop time of 21.3908 on 1 procs for 1565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.076908323 -185.079288952 -185.079288952 Force two-norm initial, final = 0.603002 1.53127e-11 Force max component initial, final = 0.562676 1.2645e-11 Final line search alpha, max atom move = 1 1.2645e-11 Iterations, force evaluations = 1565 3129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.321 | 17.321 | 17.321 | 0.0 | 80.98 Neigh | 1.8413 | 1.8413 | 1.8413 | 0.0 | 8.61 Comm | 0.65169 | 0.65169 | 0.65169 | 0.0 | 3.05 Output | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.00 Modify | 0.0032494 | 0.0032494 | 0.0032494 | 0.0 | 0.02 Other | | 1.573 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 397 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842765 -185.0211 -185.0211 12.400976 -56.899656 -7.2006801 101.30327 -185.0211 0 842800 -185.02251 -185.02251 -0.39034445 -0.89759818 2.4784457 -2.7518809 -185.02251 0 842900 -185.02263 -185.02263 1.2000533 3.0497999 -0.23627769 0.78663778 -185.02263 0 843000 -185.02265 -185.02265 0.11348529 0.083616953 0.068643017 0.1881959 -185.02265 0 843100 -185.02266 -185.02266 0.023428982 0.012493782 0.065189751 -0.007396587 -185.02266 0 843200 -185.02266 -185.02266 -0.0029187171 -0.0058932936 -0.0097150036 0.0068521459 -185.02266 0 843300 -185.02266 -185.02266 -0.00050672407 0.00040886392 -0.00088024917 -0.001048787 -185.02266 0 843400 -185.02266 -185.02266 -2.5547109e-05 -0.00032574926 0.00021005984 3.9048085e-05 -185.02266 0 843489 -185.02266 -185.02266 7.3183552e-08 -1.0763413e-07 1.4738468e-07 1.7980011e-07 -185.02266 0 Loop time of 9.95044 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.021096861 -185.022655699 -185.022655699 Force two-norm initial, final = 0.493404 1.29821e-07 Force max component initial, final = 0.423246 3.53578e-08 Final line search alpha, max atom move = 0.5 1.76789e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1685 | 8.1685 | 8.1685 | 0.0 | 82.09 Neigh | 0.9633 | 0.9633 | 0.9633 | 0.0 | 9.68 Comm | 0.22508 | 0.22508 | 0.22508 | 0.0 | 2.26 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.02 Other | | 0.5918 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 199 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 : 843489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843489 -184.97431 -184.97431 9.0474137 -49.172728 -10.375631 86.6906 -184.97431 0 843500 -184.97517 -184.97517 -0.35894519 9.1015123 -6.7271545 -3.4511933 -184.97517 0 843600 -184.97537 -184.97537 -3.5554942 -0.55428856 -5.5457024 -4.5664918 -184.97537 0 843700 -184.97539 -184.97539 -1.0759345 -2.542915 -1.7011975 1.0163091 -184.97539 0 843800 -184.9754 -184.9754 -0.0054284499 -0.076203475 0.032442234 0.027475892 -184.9754 0 843900 -184.9754 -184.9754 -0.034839091 -0.015793198 -0.023156693 -0.065567382 -184.9754 0 844000 -184.9754 -184.9754 -0.035683764 0.028599352 -0.0026052822 -0.13304536 -184.9754 0 844100 -184.9754 -184.9754 -0.012193418 -0.013978853 -0.014865243 -0.0077361582 -184.9754 0 844200 -184.9754 -184.9754 -0.0033227613 -0.0018870537 -0.0048801959 -0.0032010342 -184.9754 0 844277 -184.9754 -184.9754 1.2385673e-07 1.4867909e-06 -8.3024611e-06 7.1872404e-06 -184.9754 0 Loop time of 10.6801 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.974308375 -184.975397105 -184.975397105 Force two-norm initial, final = 0.424336 2.63826e-07 Force max component initial, final = 0.36225 5.79778e-08 Final line search alpha, max atom move = 0.5 2.89889e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2839 | 9.2839 | 9.2839 | 0.0 | 86.93 Neigh | 0.42638 | 0.42638 | 0.42638 | 0.0 | 3.99 Comm | 0.28039 | 0.28039 | 0.28039 | 0.0 | 2.63 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.034236 | 0.034236 | 0.034236 | 0.0 | 0.32 Other | | 0.6549 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 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 : 844277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844277 -184.93777 -184.93777 15.516317 -28.642455 2.3527373 72.838668 -184.93777 0 844300 -184.93842 -184.93842 3.9249391 13.543478 -0.54513436 -1.2235258 -184.93842 0 844400 -184.93848 -184.93848 1.0944318 0.31902699 0.88044284 2.0838256 -184.93848 0 844500 -184.93849 -184.93849 0.89549511 2.5113059 1.2729386 -1.0977592 -184.93849 0 844600 -184.93849 -184.93849 -0.0022800356 0.025172912 0.003875183 -0.035888202 -184.93849 0 844700 -184.93849 -184.93849 -0.00036965576 0.0013040555 0.0011527815 -0.0035658043 -184.93849 0 844800 -184.93849 -184.93849 -6.2586019e-05 -6.5760547e-05 -8.9046932e-05 -3.2950578e-05 -184.93849 0 844900 -184.93849 -184.93849 -3.7281878e-05 -2.8927179e-06 -3.3732097e-05 -7.5220819e-05 -184.93849 0 845000 -184.93849 -184.93849 5.5556161e-07 8.1528139e-07 3.3141687e-07 5.1998657e-07 -184.93849 0 845013 -184.93849 -184.93849 2.5566495e-07 2.8515979e-07 2.2921958e-07 2.5261549e-07 -184.93849 0 Loop time of 10.0915 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.93777055 -184.938494138 -184.938494138 Force two-norm initial, final = 0.33189 2.18855e-09 Force max component initial, final = 0.304404 1.19208e-09 Final line search alpha, max atom move = 1 1.19208e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3004 | 8.3004 | 8.3004 | 0.0 | 82.25 Neigh | 0.9073 | 0.9073 | 0.9073 | 0.0 | 8.99 Comm | 0.25843 | 0.25843 | 0.25843 | 0.0 | 2.56 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.02 Other | | 0.6236 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 184 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845013 -184.91226 -184.91226 13.603166 -17.528031 3.6218593 54.71567 -184.91226 0 845100 -184.91263 -184.91263 -0.71392147 -1.0202635 -3.2160246 2.0945237 -184.91263 0 845200 -184.91264 -184.91264 0.014739322 0.23606005 -0.1683968 -0.023445286 -184.91264 0 845300 -184.91264 -184.91264 0.016946623 0.013397166 0.018742256 0.018700448 -184.91264 0 845400 -184.91264 -184.91264 -2.805325e-06 -2.3783096e-05 1.5612876e-05 -2.4575428e-07 -184.91264 0 845500 -184.91264 -184.91264 -7.4275069e-07 -3.3043174e-06 -2.4235685e-06 3.4996338e-06 -184.91264 0 845502 -184.91264 -184.91264 -8.7856586e-06 3.218039e-05 -2.8097298e-05 -3.0440068e-05 -184.91264 0 Loop time of 6.47074 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.912261028 -184.912639512 -184.912639512 Force two-norm initial, final = 0.243768 2.19893e-07 Force max component initial, final = 0.228704 1.3454e-07 Final line search alpha, max atom move = 1 1.3454e-07 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.384 | 5.384 | 5.384 | 0.0 | 83.21 Neigh | 0.57631 | 0.57631 | 0.57631 | 0.0 | 8.91 Comm | 0.16829 | 0.16829 | 0.16829 | 0.0 | 2.60 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.021422 | 0.021422 | 0.021422 | 0.0 | 0.33 Other | | 0.3205 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 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 : 845502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845502 -184.89862 -184.89862 3.1072073 -12.774328 1.1359767 20.959973 -184.89862 0 845600 -184.89873 -184.89873 0.046351159 0.20741926 -0.85206132 0.78369553 -184.89873 0 845700 -184.89873 -184.89873 -0.030723969 0.11914369 0.0285435 -0.2398591 -184.89873 0 845800 -184.89873 -184.89873 0.55603091 0.41100388 0.54916903 0.70791983 -184.89873 0 845900 -184.89873 -184.89873 -0.0097747156 -0.2151106 0.010703803 0.17508264 -184.89873 0 846000 -184.89873 -184.89873 -0.00070045689 -0.00074609684 -0.00040502403 -0.00095024979 -184.89873 0 846042 -184.89873 -184.89873 -5.7198777e-05 -6.02979e-05 -6.8948455e-05 -4.2349976e-05 -184.89873 0 Loop time of 6.91282 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.898621781 -184.898731924 -184.898731924 Force two-norm initial, final = 0.104754 5.74987e-07 Force max component initial, final = 0.0876226 2.88239e-07 Final line search alpha, max atom move = 1 2.88239e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1727 | 6.1727 | 6.1727 | 0.0 | 89.29 Neigh | 0.16902 | 0.16902 | 0.16902 | 0.0 | 2.45 Comm | 0.22936 | 0.22936 | 0.22936 | 0.0 | 3.32 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.02 Other | | 0.3405 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 846042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846042 -184.897 -184.897 -5.4225413 -7.4953562 -2.7009364 -6.0713314 -184.897 0 846100 -184.89702 -184.89702 0.81868874 1.4186686 1.0288056 0.0085920441 -184.89702 0 846200 -184.89702 -184.89702 0.077067414 0.10782651 -0.003485498 0.12686123 -184.89702 0 846300 -184.89703 -184.89703 0.095455356 0.08214462 0.23297626 -0.028754812 -184.89703 0 846400 -184.89703 -184.89703 -0.00032664096 0.0070911141 -0.01086754 0.0027965029 -184.89703 0 846500 -184.89703 -184.89703 2.9877338e-05 6.9277204e-05 2.1209241e-05 -8.544317e-07 -184.89703 0 846561 -184.89703 -184.89703 6.100151e-05 5.1623562e-05 0.00037764198 -0.00024626101 -184.89703 0 Loop time of 6.64201 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 = -184.897003191 -184.897026479 -184.897026479 Force two-norm initial, final = 0.04243 2.08951e-06 Force max component initial, final = 0.0313354 1.57871e-06 Final line search alpha, max atom move = 1 1.57871e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9321 | 5.9321 | 5.9321 | 0.0 | 89.31 Neigh | 0.14318 | 0.14318 | 0.14318 | 0.0 | 2.16 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 1.91 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.02 Other | | 0.4388 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846561 -184.90767 -184.90767 -3.9115705 19.317128 -11.773981 -19.277859 -184.90767 0 846600 -184.90774 -184.90774 0.63971594 0.94348789 -0.87298042 1.8486404 -184.90774 0 846700 -184.90776 -184.90776 0.096196721 -0.1053534 0.80357077 -0.40962721 -184.90776 0 846800 -184.90776 -184.90776 0.41964498 0.11883885 0.11985566 1.0202404 -184.90776 0 846900 -184.90776 -184.90776 0.074212943 -0.30587095 -0.12278136 0.65129113 -184.90776 0 847000 -184.90776 -184.90776 -0.0028064536 -0.033186506 0.02404075 0.0007263954 -184.90776 0 847100 -184.90776 -184.90776 0.084705226 0.10220941 0.12945644 0.022449828 -184.90776 0 847200 -184.90776 -184.90776 -0.049288308 -0.12250406 -0.085919603 0.060558741 -184.90776 0 847300 -184.90776 -184.90776 -0.0026290316 -0.0019237282 -0.0033153531 -0.0026480136 -184.90776 0 847374 -184.90776 -184.90776 -0.00012521916 -0.00011631017 -0.00015838354 -0.00010096378 -184.90776 0 Loop time of 10.5371 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.907672353 -184.907764301 -184.907764301 Force two-norm initial, final = 0.12529 1.38506e-06 Force max component initial, final = 0.0807543 6.62136e-07 Final line search alpha, max atom move = 1 6.62136e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2062 | 9.2062 | 9.2062 | 0.0 | 87.37 Neigh | 0.38283 | 0.38283 | 0.38283 | 0.0 | 3.63 Comm | 0.30337 | 0.30337 | 0.30337 | 0.0 | 2.88 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0016737 | 0.0016737 | 0.0016737 | 0.0 | 0.02 Other | | 0.6427 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 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 : 847374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847374 -184.93039 -184.93039 -4.2611464 22.359433 2.5224448 -37.665317 -184.93039 0 847400 -184.93061 -184.93061 0.55171435 6.1203025 -1.7642535 -2.700906 -184.93061 0 847500 -184.93064 -184.93064 0.40232604 0.62087662 0.57024284 0.015858649 -184.93064 0 847600 -184.93064 -184.93064 -0.21471608 -0.31254505 -0.27854401 -0.053059167 -184.93064 0 847700 -184.93064 -184.93064 0.356651 0.51194111 0.35877189 0.19924 -184.93064 0 847800 -184.93065 -184.93065 0.2628966 0.45676258 0.22717394 0.10475326 -184.93065 0 847900 -184.93065 -184.93065 -0.067721355 -0.045139555 -0.049871549 -0.10815296 -184.93065 0 848000 -184.93065 -184.93065 -0.010565645 -0.034013982 -0.014406309 0.016723356 -184.93065 0 848100 -184.93065 -184.93065 -0.017401125 -0.041091457 4.4489012e-05 -0.011156406 -184.93065 0 848200 -184.93065 -184.93065 -0.0047862359 -0.013931984 -0.0033548515 0.0029281279 -184.93065 0 848300 -184.93065 -184.93065 -0.0047113887 0.0052667962 -0.01018155 -0.0092194127 -184.93065 0 848400 -184.93065 -184.93065 -0.0046269479 -0.00033342245 -0.00046937595 -0.013078045 -184.93065 0 848500 -184.93065 -184.93065 6.3622939e-05 8.2507145e-06 -0.00019220332 0.00037482143 -184.93065 0 848531 -184.93065 -184.93065 9.0275493e-05 5.4317089e-05 6.3991495e-05 0.0001525179 -184.93065 0 Loop time of 14.9535 on 1 procs for 1157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.930391668 -184.930645714 -184.930645714 Force two-norm initial, final = 0.186242 7.87611e-07 Force max component initial, final = 0.157448 6.37591e-07 Final line search alpha, max atom move = 1 6.37591e-07 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.161 | 13.161 | 13.161 | 0.0 | 88.01 Neigh | 0.3061 | 0.3061 | 0.3061 | 0.0 | 2.05 Comm | 0.49694 | 0.49694 | 0.49694 | 0.0 | 3.32 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.022835 | 0.022835 | 0.022835 | 0.0 | 0.15 Other | | 0.9667 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848531 -184.96394 -184.96394 -9.9680155 27.391452 -6.3191661 -50.976333 -184.96394 0 848600 -184.96446 -184.96446 -0.039556321 -0.62068998 -0.68369791 1.1857189 -184.96446 0 848700 -184.96447 -184.96447 -0.27508022 -0.29084157 -0.061646542 -0.47275254 -184.96447 0 848800 -184.96447 -184.96447 -0.24338317 -0.44123813 -0.37311542 0.084204029 -184.96447 0 848900 -184.96448 -184.96448 0.034660796 -1.7071656 1.7088148 0.10233314 -184.96448 0 849000 -184.96448 -184.96448 -0.10766383 -0.23038926 -0.026747096 -0.065855145 -184.96448 0 849100 -184.96448 -184.96448 -0.018023263 -0.023936412 -0.021749212 -0.0083841646 -184.96448 0 849120 -184.96448 -184.96448 -0.00069395106 0.00079922321 -0.0017196668 -0.0011614096 -184.96448 0 Loop time of 7.74884 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.963941502 -184.964476108 -184.964476108 Force two-norm initial, final = 0.248127 1.28987e-05 Force max component initial, final = 0.213073 7.18776e-06 Final line search alpha, max atom move = 1 7.18776e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7851 | 6.7851 | 6.7851 | 0.0 | 87.56 Neigh | 0.13397 | 0.13397 | 0.13397 | 0.0 | 1.73 Comm | 0.13277 | 0.13277 | 0.13277 | 0.0 | 1.71 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.02 Other | | 0.6956 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 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 : 849120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849120 -185.00771 -185.00771 -7.3070624 41.804776 14.409371 -78.135334 -185.00771 0 849200 -185.0086 -185.0086 4.697451 2.5342038 3.5764708 7.9816782 -185.0086 0 849300 -185.00863 -185.00863 0.23589944 0.12347288 0.48886643 0.095359011 -185.00863 0 849400 -185.00863 -185.00863 0.18388731 -0.043443592 -0.056105319 0.65121085 -185.00863 0 849500 -185.00863 -185.00863 0.0021324498 -0.010746785 0.011754111 0.0053900239 -185.00863 0 849600 -185.00863 -185.00863 -0.001384972 -0.014016102 0.0036917202 0.0061694662 -185.00863 0 849700 -185.00863 -185.00863 0.0063436977 -0.010548649 -2.4940478e-05 0.029604683 -185.00863 0 849800 -185.00863 -185.00863 0.0012613894 -0.00077135217 -1.1361914e-05 0.0045668822 -185.00863 0 849863 -185.00863 -185.00863 0.00042150674 0.0017021086 -0.0008779842 0.00044039585 -185.00863 0 Loop time of 9.98202 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.007708204 -185.0086329 -185.0086329 Force two-norm initial, final = 0.380267 8.32126e-06 Force max component initial, final = 0.326555 7.11167e-06 Final line search alpha, max atom move = 1 7.11167e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5295 | 8.5295 | 8.5295 | 0.0 | 85.45 Neigh | 0.57163 | 0.57163 | 0.57163 | 0.0 | 5.73 Comm | 0.3454 | 0.3454 | 0.3454 | 0.0 | 3.46 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.02 Other | | 0.5338 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849863 -185.06069 -185.06069 -14.321997 42.570032 10.474221 -96.010245 -185.06069 0 849900 -185.06195 -185.06195 4.2818362 8.8242774 -0.31231119 4.3335424 -185.06195 0 850000 -185.06207 -185.06207 -1.7843318 -0.6154086 -0.46270861 -4.2748783 -185.06207 0 850100 -185.0621 -185.0621 -3.5534084 -2.5419716 -2.5909068 -5.5273468 -185.0621 0 850200 -185.06211 -185.06211 -0.85400714 -0.55058283 -0.48880999 -1.5226286 -185.06211 0 850300 -185.06212 -185.06212 -0.14818306 -0.81385527 -0.048843997 0.41815009 -185.06212 0 850400 -185.06212 -185.06212 0.1294333 0.12990834 0.17667475 0.081716813 -185.06212 0 850500 -185.06212 -185.06212 -0.11950093 -0.15881317 -0.12755911 -0.072130502 -185.06212 0 850600 -185.06212 -185.06212 -0.0021580624 -0.01248968 -0.014739617 0.02075511 -185.06212 0 850700 -185.06212 -185.06212 0.0018634842 0.0083047284 -0.0076026228 0.0048883471 -185.06212 0 850800 -185.06212 -185.06212 0.0039713314 0.003281337 0.0059224559 0.0027102014 -185.06212 0 850900 -185.06212 -185.06212 0.0013045068 -0.0039419958 0.0044746921 0.0033808241 -185.06212 0 850947 -185.06212 -185.06212 0.0020999101 0.002542965 0.0017755604 0.0019812049 -185.06212 0 Loop time of 15.9524 on 1 procs for 1084 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.060694802 -185.062117124 -185.062117124 Force two-norm initial, final = 0.447552 1.63951e-05 Force max component initial, final = 0.401216 1.06228e-05 Final line search alpha, max atom move = 1 1.06228e-05 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.489 | 12.489 | 12.489 | 0.0 | 78.29 Neigh | 2.0878 | 2.0878 | 2.0878 | 0.0 | 13.09 Comm | 0.49149 | 0.49149 | 0.49149 | 0.0 | 3.08 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0022631 | 0.0022631 | 0.0022631 | 0.0 | 0.01 Other | | 0.8816 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 468 Dangerous builds = 354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850947 -185.1215 -185.1215 -24.757444 40.694867 8.852864 -123.82006 -185.1215 0 851000 -185.12341 -185.12341 -3.5506691 -4.6787819 -3.0139763 -2.9592491 -185.12341 0 851100 -185.12359 -185.12359 3.4809771 4.928521 2.5441715 2.9702387 -185.12359 0 851200 -185.12367 -185.12367 -0.15069157 0.0085587521 -0.13365095 -0.32698253 -185.12367 0 851300 -185.12367 -185.12367 0.17958471 0.43278617 0.0098517134 0.096116264 -185.12367 0 851400 -185.12367 -185.12367 0.019720137 0.020882764 0.031816691 0.006460957 -185.12367 0 851500 -185.12367 -185.12367 -0.0098908805 0.0067765132 -0.068913152 0.032463998 -185.12367 0 851600 -185.12367 -185.12367 0.0024611539 0.0013741589 0.0058765757 0.00013272705 -185.12367 0 851700 -185.12367 -185.12367 -3.8556618e-06 2.8035363e-07 -5.4476665e-06 -6.3996724e-06 -185.12367 0 851797 -185.12367 -185.12367 0.00043779106 0.0003150693 0.00090859119 8.9712687e-05 -185.12367 0 Loop time of 11.7633 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.121499346 -185.123671594 -185.123671594 Force two-norm initial, final = 0.553062 4.05064e-06 Force max component initial, final = 0.517339 3.79529e-06 Final line search alpha, max atom move = 1 3.79529e-06 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7829 | 9.7829 | 9.7829 | 0.0 | 83.16 Neigh | 0.85352 | 0.85352 | 0.85352 | 0.0 | 7.26 Comm | 0.29487 | 0.29487 | 0.29487 | 0.0 | 2.51 Output | 0.016671 | 0.016671 | 0.016671 | 0.0 | 0.14 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.01 Other | | 0.8136 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 219 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 : 851797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851797 -185.18945 -185.18945 -30.877377 38.259822 8.3709878 -139.26294 -185.18945 0 851800 -185.18987 -185.18987 -44.671051 -83.860203 43.721384 -93.874334 -185.18987 0 851900 -185.19214 -185.19214 -5.9494977 -10.802722 -1.5033851 -5.5423858 -185.19214 0 852000 -185.19224 -185.19224 2.4700721 -0.31112432 1.6574055 6.0639352 -185.19224 0 852100 -185.19226 -185.19226 1.8676032 1.4068744 0.86163015 3.3343051 -185.19226 0 852200 -185.19228 -185.19228 0.28303051 0.27101732 0.19976161 0.37831261 -185.19228 0 852300 -185.19228 -185.19228 -0.11678389 -0.30069817 0.13707564 -0.18672915 -185.19228 0 852400 -185.19228 -185.19228 0.31636276 0.11296197 0.29613052 0.53999578 -185.19228 0 852500 -185.19228 -185.19228 0.014883332 0.074817587 0.010055885 -0.040223476 -185.19228 0 852600 -185.19228 -185.19228 0.00018761559 0.0010032695 0.00069908019 -0.0011395029 -185.19228 0 852700 -185.19228 -185.19228 7.7541444e-08 7.2339474e-07 5.437997e-07 -1.0345701e-06 -185.19228 0 852761 -185.19228 -185.19228 -3.602901e-07 -1.382023e-06 -4.5639346e-06 4.8650873e-06 -185.19228 0 Loop time of 14.3372 on 1 procs for 964 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.18944809 -185.192277792 -185.192277792 Force two-norm initial, final = 0.612316 2.84758e-08 Force max component initial, final = 0.581672 2.03234e-08 Final line search alpha, max atom move = 1 2.03234e-08 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 76.90 Neigh | 1.9097 | 1.9097 | 1.9097 | 0.0 | 13.32 Comm | 0.49242 | 0.49242 | 0.49242 | 0.0 | 3.43 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.022484 | 0.022484 | 0.022484 | 0.0 | 0.16 Other | | 0.8873 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 458 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852761 -185.26322 -185.26322 -28.595727 39.542843 16.524394 -141.85442 -185.26322 0 852800 -185.26581 -185.26581 -3.9972847 4.9686108 -12.305943 -4.6545221 -185.26581 0 852900 -185.26612 -185.26612 2.0790513 1.2388993 2.1350174 2.8632373 -185.26612 0 853000 -185.26622 -185.26622 2.4884886 3.3772674 3.6539898 0.43420876 -185.26622 0 853100 -185.26625 -185.26625 -2.8521731 -3.0962767 -3.1683141 -2.2919284 -185.26625 0 853200 -185.26626 -185.26626 -0.81331603 -0.80386051 -1.3080049 -0.32808265 -185.26626 0 853300 -185.26626 -185.26626 0.17464579 0.74401674 0.17150777 -0.39158713 -185.26626 0 853400 -185.26626 -185.26626 -0.21551386 -0.25719437 -0.36971491 -0.019632298 -185.26626 0 853500 -185.26626 -185.26626 0.034285136 0.027120435 0.034635899 0.041099073 -185.26626 0 853600 -185.26626 -185.26626 -0.011236593 -0.014540768 -0.0026723371 -0.016496673 -185.26626 0 853700 -185.26626 -185.26626 -0.025867761 -0.023499961 -0.014066249 -0.040037074 -185.26626 0 853800 -185.26626 -185.26626 -0.0039405208 -0.00093830469 -0.0068811297 -0.0040021281 -185.26626 0 853900 -185.26626 -185.26626 1.1046644e-05 8.9834431e-05 -2.5169943e-05 -3.1524556e-05 -185.26626 0 854000 -185.26626 -185.26626 -1.6480663e-06 -4.4324617e-06 7.6537805e-07 -1.2771151e-06 -185.26626 0 854001 -185.26626 -185.26626 1.9504106e-06 8.4525954e-07 2.9336042e-06 2.072368e-06 -185.26626 0 Loop time of 17.9812 on 1 procs for 1240 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.263216561 -185.266259505 -185.266259505 Force two-norm initial, final = 0.627288 1.75934e-08 Force max component initial, final = 0.59225 1.22438e-08 Final line search alpha, max atom move = 1 1.22438e-08 Iterations, force evaluations = 1240 2479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.441 | 14.441 | 14.441 | 0.0 | 80.31 Neigh | 2.0447 | 2.0447 | 2.0447 | 0.0 | 11.37 Comm | 0.37349 | 0.37349 | 0.37349 | 0.0 | 2.08 Output | 0.020978 | 0.020978 | 0.020978 | 0.0 | 0.12 Modify | 0.022998 | 0.022998 | 0.022998 | 0.0 | 0.13 Other | | 1.078 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22481 ave 22481 max 22481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22481 Ave neighs/atom = 193.802 Neighbor list builds = 494 Dangerous builds = 414 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854001 -185.33959 -185.33959 -21.287074 38.866455 27.991802 -130.71948 -185.33959 0 854100 -185.34235 -185.34235 -0.55262805 -0.23176982 0.0096031445 -1.4357175 -185.34235 0 854200 -185.34241 -185.34241 -0.014986047 -0.82415682 0.98897604 -0.20977737 -185.34241 0 854300 -185.34241 -185.34241 -0.04502674 -0.035485724 0.055847563 -0.15544206 -185.34241 0 854400 -185.34241 -185.34241 -0.06457556 -0.0040181126 -0.10222068 -0.087487886 -185.34241 0 854500 -185.34241 -185.34241 -0.0015863868 -0.0017844242 0.0044821233 -0.0074568596 -185.34241 0 854600 -185.34241 -185.34241 -0.0010396101 -0.00037119507 -0.001196825 -0.0015508102 -185.34241 0 854700 -185.34241 -185.34241 -0.00012757505 -0.00017892956 -0.00064863666 0.00044484107 -185.34241 0 854767 -185.34241 -185.34241 2.5145665e-06 2.1518842e-06 2.4542938e-06 2.9375216e-06 -185.34241 0 Loop time of 10.4071 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.33958539 -185.342411059 -185.342411059 Force two-norm initial, final = 0.590295 1.63736e-07 Force max component initial, final = 0.545557 3.85344e-08 Final line search alpha, max atom move = 0.5 1.92672e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6931 | 8.6931 | 8.6931 | 0.0 | 83.53 Neigh | 0.6759 | 0.6759 | 0.6759 | 0.0 | 6.49 Comm | 0.32315 | 0.32315 | 0.32315 | 0.0 | 3.11 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.02 Other | | 0.7131 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 158 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854767 -185.41401 -185.41401 -20.587862 33.983773 29.342315 -125.08967 -185.41401 0 854800 -185.4163 -185.4163 12.554123 9.1046792 11.242737 17.314952 -185.4163 0 854900 -185.41668 -185.41668 -3.0806914 -1.9815839 -0.46730792 -6.7931823 -185.41668 0 855000 -185.41675 -185.41675 -3.6732662 -2.4384032 -2.7984165 -5.782979 -185.41675 0 855100 -185.41678 -185.41678 -1.2856654 -0.78832561 -0.96974471 -2.0989259 -185.41678 0 855200 -185.41678 -185.41678 0.022395343 -0.078192307 0.034725028 0.11065331 -185.41678 0 855300 -185.41678 -185.41678 0.0019443261 -0.049720368 0.018756137 0.036797209 -185.41678 0 855400 -185.41678 -185.41678 -0.032722843 -0.11487657 -0.033694434 0.050402474 -185.41678 0 855500 -185.41678 -185.41678 0.010860615 0.0096651871 0.0093782676 0.013538391 -185.41678 0 855539 -185.41678 -185.41678 0.0020287549 0.0021384618 0.002055066 0.001892737 -185.41678 0 Loop time of 12.1387 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 = -185.414010995 -185.416784109 -185.416784109 Force two-norm initial, final = 0.563622 1.5513e-05 Force max component initial, final = 0.52194 8.91851e-06 Final line search alpha, max atom move = 1 8.91851e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6442 | 8.6442 | 8.6442 | 0.0 | 71.21 Neigh | 2.1672 | 2.1672 | 2.1672 | 0.0 | 17.85 Comm | 0.56749 | 0.56749 | 0.56749 | 0.0 | 4.68 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0016048 | 0.0016048 | 0.0016048 | 0.0 | 0.01 Other | | 0.7579 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 500 Dangerous builds = 418 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855539 -185.48316 -185.48316 -24.81006 14.440596 29.428603 -118.29938 -185.48316 0 855600 -185.48544 -185.48544 -2.0827829 -2.1151276 -5.2774749 1.1442538 -185.48544 0 855700 -185.48551 -185.48551 1.4398679 -1.148315 -0.3892068 5.8571255 -185.48551 0 855800 -185.48555 -185.48555 0.79853387 0.15774117 -0.076050186 2.3139106 -185.48555 0 855900 -185.48555 -185.48555 -0.021952796 0.0094976632 -0.11708739 0.041731342 -185.48555 0 856000 -185.48555 -185.48555 0.055179579 0.009302223 0.08813073 0.068105785 -185.48555 0 856100 -185.48555 -185.48555 -0.0006562472 -0.00037555628 -0.0013385001 -0.00025468525 -185.48555 0 856200 -185.48555 -185.48555 -1.3443655e-05 4.7557883e-05 7.0174523e-05 -0.00015806337 -185.48555 0 856278 -185.48555 -185.48555 1.2616136e-08 1.1381701e-08 1.1675379e-08 1.4791329e-08 -185.48555 0 Loop time of 11.0364 on 1 procs for 739 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.483161849 -185.48554865 -185.48554865 Force two-norm initial, final = 0.520594 2.43854e-08 Force max component initial, final = 0.493484 6.38832e-09 Final line search alpha, max atom move = 0.5 3.19416e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6127 | 8.6127 | 8.6127 | 0.0 | 78.04 Neigh | 1.6007 | 1.6007 | 1.6007 | 0.0 | 14.50 Comm | 0.24546 | 0.24546 | 0.24546 | 0.0 | 2.22 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.01 Other | | 0.5757 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 366 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856278 -185.54301 -185.54301 -17.661108 4.7317885 38.564195 -96.279306 -185.54301 0 856300 -185.54451 -185.54451 4.2366083 6.8659046 4.2053166 1.6386037 -185.54451 0 856400 -185.54468 -185.54468 1.8504508 2.8222613 3.2308544 -0.50176327 -185.54468 0 856500 -185.54472 -185.54472 1.3711389 1.8887012 2.0218056 0.20290987 -185.54472 0 856600 -185.54472 -185.54472 0.30801706 0.71326444 0.59549836 -0.38471162 -185.54472 0 856700 -185.54473 -185.54473 -0.41512748 -0.90019016 -0.13805759 -0.20713471 -185.54473 0 856800 -185.54473 -185.54473 -0.0023811369 -0.017609684 0.0045270545 0.0059392188 -185.54473 0 856900 -185.54473 -185.54473 -0.021825256 -0.0028211191 -0.055038937 -0.0076157102 -185.54473 0 857000 -185.54473 -185.54473 0.0044469955 0.0080908579 0.0010949355 0.004155193 -185.54473 0 857100 -185.54473 -185.54473 -0.00038179415 -0.00052588125 -0.00011902907 -0.00050047212 -185.54473 0 857200 -185.54473 -185.54473 -2.2982425e-08 -1.9096587e-07 1.5946927e-07 -3.7450679e-08 -185.54473 0 857300 -185.54473 -185.54473 -2.3725206e-08 -4.1761407e-07 3.3053868e-08 3.1338458e-07 -185.54473 0 857335 -185.54473 -185.54473 -2.5592672e-10 -2.3909601e-09 1.5995395e-09 2.3640433e-11 -185.54473 0 Loop time of 15.5827 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.543012119 -185.544725803 -185.544725803 Force two-norm initial, final = 0.440234 4.54588e-10 Force max component initial, final = 0.401532 9.0035e-11 Final line search alpha, max atom move = 0.5 4.50175e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.061 | 12.061 | 12.061 | 0.0 | 77.40 Neigh | 2.093 | 2.093 | 2.093 | 0.0 | 13.43 Comm | 0.51422 | 0.51422 | 0.51422 | 0.0 | 3.30 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0021834 | 0.0021834 | 0.0021834 | 0.0 | 0.01 Other | | 0.9117 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 476 Dangerous builds = 431 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857335 -185.58969 -185.58969 -11.284359 -6.9265478 46.007285 -72.933813 -185.58969 0 857400 -185.59065 -185.59065 -2.0469551 -3.680159 -3.0652295 0.6045233 -185.59065 0 857500 -185.5907 -185.5907 -0.32549517 0.050974744 0.051412065 -1.0788723 -185.5907 0 857600 -185.5907 -185.5907 -0.0054484924 0.042517908 0.16610537 -0.22496876 -185.5907 0 857700 -185.5907 -185.5907 -0.017209072 0.0016953265 -0.025339938 -0.027982605 -185.5907 0 857800 -185.5907 -185.5907 0.055725444 0.045870722 0.071002498 0.050303112 -185.5907 0 857900 -185.5907 -185.5907 -0.00093128394 -0.0010663004 0.00032461583 -0.0020521673 -185.5907 0 858000 -185.5907 -185.5907 3.1377491e-05 -6.7757493e-05 9.1948306e-06 0.00015269513 -185.5907 0 858100 -185.5907 -185.5907 -9.9723878e-10 4.4909608e-09 -1.9264761e-08 1.1782084e-08 -185.5907 0 858106 -185.5907 -185.5907 1.7178972e-09 4.0646649e-08 7.6907376e-08 -1.1240033e-07 -185.5907 0 Loop time of 10.805 on 1 procs for 771 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.589689846 -185.590701943 -185.590701943 Force two-norm initial, final = 0.365903 4.18771e-09 Force max component initial, final = 0.304109 9.29322e-10 Final line search alpha, max atom move = 0.5 4.64661e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1429 | 9.1429 | 9.1429 | 0.0 | 84.62 Neigh | 0.78996 | 0.78996 | 0.78996 | 0.0 | 7.31 Comm | 0.26042 | 0.26042 | 0.26042 | 0.0 | 2.41 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.04238 | 0.04238 | 0.04238 | 0.0 | 0.39 Other | | 0.569 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 192 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 : 858106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858106 -185.6208 -185.6208 -10.236583 -24.104033 44.446622 -51.052339 -185.6208 0 858200 -185.62129 -185.62129 -0.28937967 -1.297597 -2.7942328 3.2236908 -185.62129 0 858300 -185.6213 -185.6213 0.13730592 0.077981108 0.13419886 0.1997378 -185.6213 0 858400 -185.6213 -185.6213 0.015404299 -0.12154707 -0.056220876 0.22398085 -185.6213 0 858500 -185.6213 -185.6213 0.0098609998 0.0041500141 0.042636315 -0.01720333 -185.6213 0 858600 -185.6213 -185.6213 0.004429546 0.007536118 0.0032227113 0.0025298088 -185.6213 0 858700 -185.6213 -185.6213 -0.00068515431 -0.00043828344 -0.0010941395 -0.00052303999 -185.6213 0 858800 -185.6213 -185.6213 2.7862914e-05 4.6542998e-05 1.7090013e-05 1.9955732e-05 -185.6213 0 858819 -185.6213 -185.6213 -1.884006e-06 -1.8955702e-06 -1.8628104e-06 -1.8936375e-06 -185.6213 0 Loop time of 10.0746 on 1 procs for 713 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.620798708 -185.621304293 -185.621304293 Force two-norm initial, final = 0.302473 2.9131e-08 Force max component initial, final = 0.212848 7.90342e-09 Final line search alpha, max atom move = 0.5 3.95171e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7566 | 8.7566 | 8.7566 | 0.0 | 86.92 Neigh | 0.36404 | 0.36404 | 0.36404 | 0.0 | 3.61 Comm | 0.29048 | 0.29048 | 0.29048 | 0.0 | 2.88 Output | 0.021465 | 0.021465 | 0.021465 | 0.0 | 0.21 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.02 Other | | 0.6403 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 120 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 : 858819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858819 -185.63588 -185.63588 -4.9386651 -38.422411 48.170045 -24.563629 -185.63588 0 858900 -185.63604 -185.63604 -0.8823587 -1.0038425 -0.81800645 -0.82522713 -185.63604 0 859000 -185.63605 -185.63605 0.0043676741 -0.076248422 0.016720308 0.072631137 -185.63605 0 859100 -185.63605 -185.63605 0.010118086 0.013577281 0.033744003 -0.016967026 -185.63605 0 859200 -185.63605 -185.63605 0.0038668779 0.040231385 -0.04681413 0.018183378 -185.63605 0 859300 -185.63605 -185.63605 -3.147263e-05 -3.5618887e-06 -3.284641e-05 -5.8009592e-05 -185.63605 0 859312 -185.63605 -185.63605 0.00024885675 0.00032271048 0.00025769415 0.00016616562 -185.63605 0 Loop time of 6.78924 on 1 procs for 493 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 = -185.635878421 -185.636045898 -185.636045898 Force two-norm initial, final = 0.277319 1.93275e-06 Force max component initial, final = 0.200814 1.3456e-06 Final line search alpha, max atom move = 1 1.3456e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7352 | 5.7352 | 5.7352 | 0.0 | 84.48 Neigh | 0.21386 | 0.21386 | 0.21386 | 0.0 | 3.15 Comm | 0.32867 | 0.32867 | 0.32867 | 0.0 | 4.84 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.02 Other | | 0.5103 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 859312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859312 -185.63637 -185.63637 -4.2238992 -58.257197 50.054459 -4.4689595 -185.63637 0 859400 -185.63645 -185.63645 -0.1666243 -0.19926901 -0.2226902 -0.077913694 -185.63645 0 859500 -185.63645 -185.63645 0.072314152 0.089895977 0.10946641 0.017580066 -185.63645 0 859600 -185.63645 -185.63645 -0.010290174 -0.0091198791 -0.012279608 -0.0094710352 -185.63645 0 859700 -185.63645 -185.63645 -0.00020230204 0.0039916687 -0.0030533558 -0.001545219 -185.63645 0 859761 -185.63645 -185.63645 -0.00018307329 -0.00015584321 -0.00020749957 -0.00018587709 -185.63645 0 Loop time of 6.05427 on 1 procs for 449 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 = -185.636367406 -185.636451202 -185.636451202 Force two-norm initial, final = 0.32076 1.49865e-06 Force max component initial, final = 0.242855 8.64675e-07 Final line search alpha, max atom move = 1 8.64675e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2953 | 5.2953 | 5.2953 | 0.0 | 87.46 Neigh | 0.046629 | 0.046629 | 0.046629 | 0.0 | 0.77 Comm | 0.2861 | 0.2861 | 0.2861 | 0.0 | 4.73 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.02 Other | | 0.4251 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 859761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859761 -185.62512 -185.62512 -0.34563976 -66.211178 49.902167 15.272092 -185.62512 0 859800 -185.62527 -185.62527 0.28878502 -0.51658535 0.50520661 0.87773379 -185.62527 0 859900 -185.62528 -185.62528 -0.0032958551 -0.022225986 0.038400686 -0.026062265 -185.62528 0 860000 -185.62528 -185.62528 -0.03611912 -0.078429584 -0.1863634 0.15643562 -185.62528 0 860100 -185.62528 -185.62528 0.0054822554 0.015552104 0.0051608608 -0.0042661989 -185.62528 0 860200 -185.62528 -185.62528 -0.011145771 -0.041172458 0.050167476 -0.04243233 -185.62528 0 860300 -185.62528 -185.62528 -0.00084902121 0.0015710153 -0.00099512036 -0.0031229586 -185.62528 0 860400 -185.62528 -185.62528 -0.00094345098 -0.001000832 -0.00039920879 -0.0014303122 -185.62528 0 860500 -185.62528 -185.62528 -6.4852021e-05 -0.00013032933 -6.3851725e-05 -3.750024e-07 -185.62528 0 860522 -185.62528 -185.62528 6.9428025e-05 7.2133174e-05 9.1244593e-06 0.00012702644 -185.62528 0 Loop time of 9.77134 on 1 procs for 761 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 = -185.625123186 -185.625275544 -185.625275544 Force two-norm initial, final = 0.351788 6.22683e-07 Force max component initial, final = 0.276003 5.29474e-07 Final line search alpha, max atom move = 1 5.29474e-07 Iterations, force evaluations = 761 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6402 | 8.6402 | 8.6402 | 0.0 | 88.42 Neigh | 0.15148 | 0.15148 | 0.15148 | 0.0 | 1.55 Comm | 0.24098 | 0.24098 | 0.24098 | 0.0 | 2.47 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 0.02 Other | | 0.7368 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 860522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860522 -185.60548 -185.60548 6.6331214 -61.278792 47.636494 33.541663 -185.60548 0 860600 -185.60574 -185.60574 -1.1675894 0.12168941 -0.65518147 -2.9692762 -185.60574 0 860700 -185.60575 -185.60575 -0.06106584 0.12657314 -0.027657586 -0.28211308 -185.60575 0 860800 -185.60575 -185.60575 -0.034204478 -0.012134657 -0.0022439256 -0.088234852 -185.60575 0 860900 -185.60575 -185.60575 9.5587153e-05 0.000226439 -0.00076571177 0.00082603423 -185.60575 0 861000 -185.60575 -185.60575 -1.0675646e-05 -3.8099126e-06 -1.8361562e-05 -9.8554625e-06 -185.60575 0 861100 -185.60575 -185.60575 -2.0928423e-07 -1.0963544e-06 1.6792357e-06 -1.210734e-06 -185.60575 0 861200 -185.60575 -185.60575 3.4327701e-07 8.4129468e-07 -4.2436784e-08 2.3097313e-07 -185.60575 0 861232 -185.60575 -185.60575 -3.8231894e-11 -4.7343955e-08 1.2145034e-08 3.5084225e-08 -185.60575 0 Loop time of 9.20005 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.605475459 -185.605750252 -185.605750252 Force two-norm initial, final = 0.353537 6.61501e-10 Force max component initial, final = 0.255441 1.9744e-10 Final line search alpha, max atom move = 0.5 9.872e-11 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0607 | 8.0607 | 8.0607 | 0.0 | 87.62 Neigh | 0.26655 | 0.26655 | 0.26655 | 0.0 | 2.90 Comm | 0.1547 | 0.1547 | 0.1547 | 0.0 | 1.68 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.02 Other | | 0.7164 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 861232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861232 -185.58107 -185.58107 12.492238 -57.1028 48.874464 45.70505 -185.58107 0 861300 -185.58144 -185.58144 -0.94491082 0.19731718 -0.58781899 -2.4442306 -185.58144 0 861400 -185.58146 -185.58146 -0.12135584 0.0035845678 -0.19179209 -0.17585999 -185.58146 0 861500 -185.58147 -185.58147 -0.041040417 -0.12911043 -0.18269093 0.18868011 -185.58147 0 861600 -185.58147 -185.58147 0.0095092337 0.029888385 0.018083924 -0.019444608 -185.58147 0 861700 -185.58147 -185.58147 0.0021440947 0.010685684 0.01560538 -0.019858779 -185.58147 0 861800 -185.58147 -185.58147 0.0058323326 -0.0071483273 0.0050596638 0.019585661 -185.58147 0 861824 -185.58147 -185.58147 -0.00011283283 -0.00064388896 -0.00030695504 0.00061234551 -185.58147 0 Loop time of 7.94721 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.581066074 -185.581466408 -185.581466408 Force two-norm initial, final = 0.368345 5.65299e-06 Force max component initial, final = 0.238047 2.68545e-06 Final line search alpha, max atom move = 1 2.68545e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4055 | 6.4055 | 6.4055 | 0.0 | 80.60 Neigh | 0.72228 | 0.72228 | 0.72228 | 0.0 | 9.09 Comm | 0.17602 | 0.17602 | 0.17602 | 0.0 | 2.21 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.02 Other | | 0.6419 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861824 -185.55554 -185.55554 13.076505 -51.213904 42.746698 47.696721 -185.55554 0 861900 -185.55593 -185.55593 -0.65425023 0.40365867 0.9858952 -3.3523046 -185.55593 0 862000 -185.55594 -185.55594 -0.4012652 -0.32315395 -0.72807825 -0.1525634 -185.55594 0 862100 -185.55594 -185.55594 0.021957413 -0.13178977 0.076329141 0.12133287 -185.55594 0 862200 -185.55594 -185.55594 -0.00015887415 4.8973592e-05 0.0060211868 -0.0065467829 -185.55594 0 862274 -185.55594 -185.55594 0.0020772358 0.001968561 0.0016975301 0.0025656162 -185.55594 0 Loop time of 6.03584 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.555537301 -185.555942583 -185.555942583 Force two-norm initial, final = 0.343772 1.98743e-05 Force max component initial, final = 0.21352 1.06957e-05 Final line search alpha, max atom move = 1 1.06957e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1731 | 5.1731 | 5.1731 | 0.0 | 85.71 Neigh | 0.31784 | 0.31784 | 0.31784 | 0.0 | 5.27 Comm | 0.13838 | 0.13838 | 0.13838 | 0.0 | 2.29 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.02 Other | | 0.4054 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 862274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862274 -185.53181 -185.53181 8.581336 -45.52944 30.787486 40.485962 -185.53181 0 862300 -185.53207 -185.53207 -0.40370701 2.907845 -0.7867529 -3.3322131 -185.53207 0 862400 -185.5321 -185.5321 0.75545901 0.016497472 -0.04602446 2.295904 -185.5321 0 862500 -185.53211 -185.53211 0.74758005 -0.051041624 0.045144644 2.2486371 -185.53211 0 862600 -185.53211 -185.53211 0.63240594 0.77674133 0.84257599 0.27790051 -185.53211 0 862700 -185.53211 -185.53211 -0.0027859415 0.0057717321 -0.013957185 -0.00017237169 -185.53211 0 862800 -185.53211 -185.53211 0.011398417 0.014644773 0.0035871738 0.015963306 -185.53211 0 862900 -185.53211 -185.53211 0.0044078271 -0.0023054239 0.0059097562 0.009619149 -185.53211 0 863000 -185.53211 -185.53211 -0.00027354275 -0.0061623563 -0.0045095794 0.0098513075 -185.53211 0 863100 -185.53211 -185.53211 -3.136355e-06 -4.3835842e-06 -3.6835348e-06 -1.3419459e-06 -185.53211 0 863158 -185.53211 -185.53211 -8.4358566e-09 2.352405e-08 9.6295627e-08 -1.4512725e-07 -185.53211 0 Loop time of 12.5992 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.531811725 -185.532112053 -185.532112053 Force two-norm initial, final = 0.286424 7.86854e-10 Force max component initial, final = 0.189842 6.05079e-10 Final line search alpha, max atom move = 1 6.05079e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6626 | 9.6626 | 9.6626 | 0.0 | 76.69 Neigh | 1.5525 | 1.5525 | 1.5525 | 0.0 | 12.32 Comm | 0.46231 | 0.46231 | 0.46231 | 0.0 | 3.67 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 0.01 Other | | 0.9196 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 314 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863158 -185.51339 -185.51339 6.5340257 -35.044655 21.969239 32.677493 -185.51339 0 863200 -185.51355 -185.51355 -1.3755317 -1.4706717 1.4419743 -4.0978978 -185.51355 0 863300 -185.51357 -185.51357 0.63272106 1.43713 1.1757062 -0.71467308 -185.51357 0 863400 -185.51357 -185.51357 0.31256479 0.70752385 0.65584223 -0.4256717 -185.51357 0 863500 -185.51357 -185.51357 -0.00080740365 -0.042096163 0.034781205 0.0048927472 -185.51357 0 863600 -185.51357 -185.51357 -0.0071921138 -0.0024142996 -0.054977157 0.035815115 -185.51357 0 863700 -185.51357 -185.51357 -6.5198636e-05 5.6239272e-05 -6.2827526e-05 -0.00018900765 -185.51357 0 863800 -185.51357 -185.51357 -9.5502252e-06 -3.6984793e-06 -5.9342231e-06 -1.9017973e-05 -185.51357 0 863900 -185.51357 -185.51357 8.0681567e-06 6.7853939e-06 9.7499375e-06 7.6691387e-06 -185.51357 0 864000 -185.51357 -185.51357 2.6265851e-06 3.6507352e-06 -2.0723431e-06 6.3013632e-06 -185.51357 0 864087 -185.51357 -185.51357 -1.9179033e-06 -2.6241419e-06 -8.3752084e-07 -2.2920472e-06 -185.51357 0 Loop time of 12.6634 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 = -185.513385364 -185.513574847 -185.513574847 Force two-norm initial, final = 0.221288 1.54326e-08 Force max component initial, final = 0.146135 1.09453e-08 Final line search alpha, max atom move = 1 1.09453e-08 Iterations, force evaluations = 929 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 85.89 Neigh | 0.77704 | 0.77704 | 0.77704 | 0.0 | 6.14 Comm | 0.25332 | 0.25332 | 0.25332 | 0.0 | 2.00 Output | 0.020794 | 0.020794 | 0.020794 | 0.0 | 0.16 Modify | 0.0019011 | 0.0019011 | 0.0019011 | 0.0 | 0.02 Other | | 0.7337 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 210 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 : 864087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864087 -185.5019 -185.5019 12.040881 -4.9864754 14.238254 26.870864 -185.5019 0 864100 -185.50197 -185.50197 -5.377822 3.0026372 -7.16977 -11.966333 -185.50197 0 864200 -185.502 -185.502 0.39694365 0.38126517 0.43738751 0.37217829 -185.502 0 864300 -185.502 -185.502 0.2189781 0.31299625 0.28283714 0.061100896 -185.502 0 864400 -185.502 -185.502 0.4003259 0.25759426 0.35944985 0.58393359 -185.502 0 864500 -185.502 -185.502 -0.018900656 0.039622284 -0.018890968 -0.077433283 -185.502 0 864600 -185.502 -185.502 0.00011863 -0.00013510232 -0.000357885 0.00084887732 -185.502 0 864700 -185.502 -185.502 -2.3654222e-05 0.00037541406 -0.00029216131 -0.00015421542 -185.502 0 864800 -185.502 -185.502 -2.2122968e-07 -6.6001005e-06 -5.0777383e-06 1.101415e-05 -185.502 0 864802 -185.502 -185.502 -4.5964345e-09 8.6524054e-09 9.1983988e-09 -3.1640108e-08 -185.502 0 Loop time of 9.10608 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.501899103 -185.502000238 -185.502000238 Force two-norm initial, final = 0.129832 4.40106e-09 Force max component initial, final = 0.112057 1.09533e-09 Final line search alpha, max atom move = 0.5 5.47665e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3754 | 8.3754 | 8.3754 | 0.0 | 91.98 Neigh | 0.063181 | 0.063181 | 0.063181 | 0.0 | 0.69 Comm | 0.21807 | 0.21807 | 0.21807 | 0.0 | 2.39 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.021865 | 0.021865 | 0.021865 | 0.0 | 0.24 Other | | 0.4272 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 864802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864802 -185.49817 -185.49817 1.0708441 -9.0090935 3.2431481 8.9784776 -185.49817 0 864900 -185.49819 -185.49819 0.0085519653 -0.20288078 0.064173025 0.16436365 -185.49819 0 865000 -185.49819 -185.49819 -0.4010935 -0.3332551 -0.64727948 -0.22274593 -185.49819 0 865100 -185.49819 -185.49819 0.00092519661 -0.00096312971 -0.00075800347 0.004496723 -185.49819 0 865200 -185.49819 -185.49819 0.0056452226 0.005415054 0.0052308156 0.0062897983 -185.49819 0 865256 -185.49819 -185.49819 5.8341964e-06 2.6174488e-05 -4.8281236e-05 3.9609337e-05 -185.49819 0 Loop time of 5.74679 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.498167429 -185.498192964 -185.498192964 Force two-norm initial, final = 0.05535 6.89866e-07 Force max component initial, final = 0.0375737 2.01362e-07 Final line search alpha, max atom move = 1 2.01362e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0475 | 5.0475 | 5.0475 | 0.0 | 87.83 Neigh | 0.085588 | 0.085588 | 0.085588 | 0.0 | 1.49 Comm | 0.11791 | 0.11791 | 0.11791 | 0.0 | 2.05 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.02 Other | | 0.4947 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 865256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865256 -185.50154 -185.50154 -5.3276311 -2.4493712 -5.6592137 -7.8743083 -185.50154 0 865300 -185.50155 -185.50155 0.085875755 0.6607604 0.29334668 -0.69647982 -185.50155 0 865400 -185.50155 -185.50155 0.0034426691 -0.15068067 -0.0463801 0.20738878 -185.50155 0 865500 -185.50155 -185.50155 -0.00025537372 -0.0017999589 0.0010258358 8.0019425e-06 -185.50155 0 865596 -185.50155 -185.50155 -7.5829799e-07 7.2602384e-06 1.4055503e-05 -2.3590635e-05 -185.50155 0 Loop time of 4.34659 on 1 procs for 340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.501540039 -185.50154942 -185.50154942 Force two-norm initial, final = 0.0420654 1.43765e-07 Force max component initial, final = 0.0328413 9.8387e-08 Final line search alpha, max atom move = 1 9.8387e-08 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9293 | 3.9293 | 3.9293 | 0.0 | 90.40 Neigh | 0.031019 | 0.031019 | 0.031019 | 0.0 | 0.71 Comm | 0.14045 | 0.14045 | 0.14045 | 0.0 | 3.23 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.02 Other | | 0.2451 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 865596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865596 -185.51206 -185.51206 -13.83209 3.6619795 -13.703442 -31.454809 -185.51206 0 865600 -185.51208 -185.51208 12.0523 11.56504 21.718381 2.8734809 -185.51208 0 865700 -185.51218 -185.51218 0.14218783 2.4717625 0.40308361 -2.4482826 -185.51218 0 865800 -185.51218 -185.51218 -0.088220976 -0.073726383 -0.099679872 -0.091256672 -185.51218 0 865900 -185.51218 -185.51218 -0.22676948 -0.0999458 -0.28194397 -0.29841868 -185.51218 0 866000 -185.51218 -185.51218 0.07779518 0.18949294 0.30739454 -0.26350194 -185.51218 0 866100 -185.51218 -185.51218 -0.0012052464 0.023022905 0.011620988 -0.038259632 -185.51218 0 866200 -185.51218 -185.51218 -0.043911472 -0.02911616 -0.024622263 -0.077995992 -185.51218 0 866300 -185.51218 -185.51218 0.0092078736 0.19966105 -0.20804417 0.036006738 -185.51218 0 866400 -185.51218 -185.51218 -0.0045929729 -0.0036843035 -0.0059129867 -0.0041816286 -185.51218 0 866500 -185.51218 -185.51218 -0.00094042458 -0.0059778483 0.0011553576 0.002001217 -185.51218 0 866515 -185.51218 -185.51218 0.00022059491 0.00045577106 0.00034546069 -0.00013944703 -185.51218 0 Loop time of 12.0466 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.512064218 -185.51218392 -185.51218392 Force two-norm initial, final = 0.144895 2.62341e-06 Force max component initial, final = 0.131182 1.9005e-06 Final line search alpha, max atom move = 1 1.9005e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 88.15 Neigh | 0.35823 | 0.35823 | 0.35823 | 0.0 | 2.97 Comm | 0.26592 | 0.26592 | 0.26592 | 0.0 | 2.21 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.022307 | 0.022307 | 0.022307 | 0.0 | 0.19 Other | | 0.7811 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 106 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 : 866515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866515 -185.52916 -185.52916 -7.9119886 25.355596 -20.809307 -28.282254 -185.52916 0 866600 -185.52934 -185.52934 -0.22106709 0.44686134 0.40900885 -1.5190715 -185.52934 0 866700 -185.52934 -185.52934 -0.95760984 -1.7811308 -0.86635403 -0.22534465 -185.52934 0 866800 -185.52934 -185.52934 -0.097330018 -0.040318313 -0.12985642 -0.12181532 -185.52934 0 866900 -185.52934 -185.52934 0.005496335 0.0026345312 0.0054178671 0.0084366068 -185.52934 0 867000 -185.52934 -185.52934 -0.0032081759 -0.0087995893 0.0039172334 -0.0047421719 -185.52934 0 867100 -185.52934 -185.52934 0.00061626036 0.0005230048 0.00066621043 0.00065956585 -185.52934 0 867200 -185.52934 -185.52934 0.00013193853 0.00022287006 3.8685218e-05 0.00013426031 -185.52934 0 867300 -185.52934 -185.52934 5.8688468e-06 3.370581e-06 8.7510495e-06 5.4849097e-06 -185.52934 0 867400 -185.52934 -185.52934 1.3953758e-08 1.0509718e-08 1.8799267e-08 1.255229e-08 -185.52934 0 867416 -185.52934 -185.52934 -1.3247396e-11 4.3938172e-10 -1.3235955e-09 8.4447162e-10 -185.52934 0 Loop time of 11.6164 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 = -185.529164363 -185.529344596 -185.529344596 Force two-norm initial, final = 0.182157 1.05039e-11 Force max component initial, final = 0.117937 5.5196e-12 Final line search alpha, max atom move = 1 5.5196e-12 Iterations, force evaluations = 901 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.133 | 10.133 | 10.133 | 0.0 | 87.23 Neigh | 0.41637 | 0.41637 | 0.41637 | 0.0 | 3.58 Comm | 0.31489 | 0.31489 | 0.31489 | 0.0 | 2.71 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 0.02 Other | | 0.7495 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867416 -185.55174 -185.55174 2.2825638 52.85723 -28.655632 -17.353906 -185.55174 0 867500 -185.55195 -185.55195 -0.78645505 -1.2099874 -0.2878147 -0.86156301 -185.55195 0 867600 -185.55195 -185.55195 -0.25572364 0.031878021 0.34137188 -1.1404208 -185.55195 0 867700 -185.55195 -185.55195 0.050581571 0.013673056 0.025559194 0.11251246 -185.55195 0 867800 -185.55195 -185.55195 0.025888364 -0.0088277467 0.064485979 0.02200686 -185.55195 0 867900 -185.55195 -185.55195 -0.0041598563 0.0020009195 -0.0073137487 -0.0071667397 -185.55195 0 868000 -185.55195 -185.55195 -0.0043808106 -0.0045353471 -0.0093034679 0.00069638315 -185.55195 0 868100 -185.55195 -185.55195 -0.0010148548 -0.0043450547 -0.00047744761 0.0017779379 -185.55195 0 868200 -185.55195 -185.55195 -1.1607467e-05 -0.00010005629 -7.1066825e-05 0.00013630072 -185.55195 0 868300 -185.55195 -185.55195 -7.211514e-08 1.6329081e-07 2.3540104e-07 -6.1503727e-07 -185.55195 0 868400 -185.55195 -185.55195 -9.4711359e-10 -6.366053e-10 -4.932574e-10 -1.7114781e-09 -185.55195 0 868434 -185.55195 -185.55195 4.3975534e-11 -4.4822765e-11 2.9527452e-10 -1.1852515e-10 -185.55195 0 Loop time of 13.0044 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.551739279 -185.551951506 -185.551951506 Force two-norm initial, final = 0.262469 4.92859e-12 Force max component initial, final = 0.220399 1.23144e-12 Final line search alpha, max atom move = 1 1.23144e-12 Iterations, force evaluations = 1018 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.687 | 11.687 | 11.687 | 0.0 | 89.87 Neigh | 0.10214 | 0.10214 | 0.10214 | 0.0 | 0.79 Comm | 0.29595 | 0.29595 | 0.29595 | 0.0 | 2.28 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.002079 | 0.002079 | 0.002079 | 0.0 | 0.02 Other | | 0.9169 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868434 -185.57729 -185.57729 -2.8545281 53.825625 -34.638089 -27.75112 -185.57729 0 868500 -185.57758 -185.57758 -0.05973466 0.58428727 0.20466296 -0.96815421 -185.57758 0 868600 -185.57758 -185.57758 0.080472693 0.019567254 0.069421159 0.15242967 -185.57758 0 868700 -185.57758 -185.57758 0.14559094 0.23958431 0.9831608 -0.78597229 -185.57758 0 868800 -185.57758 -185.57758 -0.00026037213 0.00094955944 -0.00096009004 -0.0007705858 -185.57758 0 868900 -185.57758 -185.57758 -6.0672402e-05 2.4132392e-05 -2.7767997e-05 -0.0001783816 -185.57758 0 869000 -185.57758 -185.57758 -1.3288623e-06 -2.9609831e-07 -1.929273e-06 -1.7612156e-06 -185.57758 0 869100 -185.57758 -185.57758 -3.6726184e-08 1.8754589e-07 -2.1414338e-07 -8.3581062e-08 -185.57758 0 869200 -185.57758 -185.57758 -1.8655625e-08 -6.1818844e-09 -2.5898329e-08 -2.3886661e-08 -185.57758 0 869280 -185.57758 -185.57758 -2.0958162e-08 -9.0387619e-09 -3.0421458e-08 -2.3414265e-08 -185.57758 0 Loop time of 10.8362 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.577293274 -185.577584459 -185.577584459 Force two-norm initial, final = 0.292696 1.66672e-10 Force max component initial, final = 0.224436 1.26873e-10 Final line search alpha, max atom move = 1 1.26873e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4641 | 9.4641 | 9.4641 | 0.0 | 87.34 Neigh | 0.28537 | 0.28537 | 0.28537 | 0.0 | 2.63 Comm | 0.31519 | 0.31519 | 0.31519 | 0.0 | 2.91 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.022099 | 0.022099 | 0.022099 | 0.0 | 0.20 Other | | 0.7491 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 869280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869280 -185.60226 -185.60226 -2.4485697 60.585005 -40.823461 -27.107253 -185.60226 0 869300 -185.60253 -185.60253 -1.9670694 1.1783262 -1.1791979 -5.9003364 -185.60253 0 869400 -185.60256 -185.60256 -0.012283917 -0.30069912 -0.030892653 0.29474002 -185.60256 0 869500 -185.60256 -185.60256 -0.096308895 -0.0065372523 -0.048828094 -0.23356134 -185.60256 0 869600 -185.60256 -185.60256 -0.02864452 -0.061219334 -0.072730529 0.048016303 -185.60256 0 869700 -185.60256 -185.60256 0.0015353143 0.10458292 -0.043608117 -0.056368861 -185.60256 0 869787 -185.60256 -185.60256 -6.0451177e-06 5.0342187e-05 -8.9177784e-05 2.0700244e-05 -185.60256 0 Loop time of 6.64244 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.602257144 -185.602559287 -185.602559287 Force two-norm initial, final = 0.32648 5.71518e-07 Force max component initial, final = 0.252614 3.71924e-07 Final line search alpha, max atom move = 1 3.71924e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5924 | 5.5924 | 5.5924 | 0.0 | 84.19 Neigh | 0.33555 | 0.33555 | 0.33555 | 0.0 | 5.05 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 1.62 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.02 Other | | 0.6058 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 869787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869787 -185.62353 -185.62353 -7.2035304 59.325405 -45.808078 -35.127918 -185.62353 0 869800 -185.62377 -185.62377 -9.1474885 -13.202981 -8.828771 -5.4107134 -185.62377 0 869900 -185.62383 -185.62383 0.21996177 0.50903952 0.82018309 -0.6693373 -185.62383 0 870000 -185.62383 -185.62383 0.060301299 -0.24480429 -0.093342555 0.51905074 -185.62383 0 870100 -185.62383 -185.62383 -0.11567552 0.014454543 -0.1079385 -0.25354261 -185.62383 0 870200 -185.62383 -185.62383 0.0052904492 0.0039879976 0.0070250932 0.0048582569 -185.62383 0 870300 -185.62383 -185.62383 0.0011124584 -2.1940777e-06 0.00089972344 0.0024398459 -185.62383 0 870400 -185.62383 -185.62383 0.0089371819 0.0095486891 0.012066336 0.0051965211 -185.62383 0 870452 -185.62383 -185.62383 0.00044925113 0.00033324793 0.00027490848 0.00073959697 -185.62383 0 Loop time of 8.62585 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.623534716 -185.623827213 -185.623827213 Force two-norm initial, final = 0.346303 4.75436e-06 Force max component initial, final = 0.247356 3.084e-06 Final line search alpha, max atom move = 1 3.084e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4965 | 7.4965 | 7.4965 | 0.0 | 86.91 Neigh | 0.25696 | 0.25696 | 0.25696 | 0.0 | 2.98 Comm | 0.29101 | 0.29101 | 0.29101 | 0.0 | 3.37 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.25 Other | | 0.5594 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 870452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870452 -185.63727 -185.63727 -4.5075589 58.128692 -48.909121 -22.742248 -185.63727 0 870500 -185.63744 -185.63744 0.14233659 1.3665995 0.81797656 -1.7575663 -185.63744 0 870600 -185.63744 -185.63744 0.032134452 0.0099947586 0.22439331 -0.13798471 -185.63744 0 870700 -185.63744 -185.63744 -0.01491981 0.12582164 -0.044507613 -0.12607346 -185.63744 0 870800 -185.63745 -185.63745 0.079570963 0.11608313 -0.13573958 0.25836934 -185.63745 0 870900 -185.63745 -185.63745 -0.0070572199 -0.0077527555 -0.012414904 -0.001004 -185.63745 0 871000 -185.63745 -185.63745 0.0021775615 0.0022899755 0.0015579111 0.0026847978 -185.63745 0 871100 -185.63745 -185.63745 -3.0651311e-05 -3.1065922e-05 -7.1582703e-05 1.0694693e-05 -185.63745 0 871200 -185.63745 -185.63745 -3.0355008e-06 -7.4644877e-06 8.9732955e-07 -2.5393443e-06 -185.63745 0 871209 -185.63745 -185.63745 1.6662706e-06 -7.5585123e-07 3.6188788e-06 2.1357842e-06 -185.63745 0 Loop time of 9.63661 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.637272335 -185.637446502 -185.637446502 Force two-norm initial, final = 0.331153 1.93815e-08 Force max component initial, final = 0.242351 1.50921e-08 Final line search alpha, max atom move = 1 1.50921e-08 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4059 | 8.4059 | 8.4059 | 0.0 | 87.23 Neigh | 0.28527 | 0.28527 | 0.28527 | 0.0 | 2.96 Comm | 0.33872 | 0.33872 | 0.33872 | 0.0 | 3.51 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.02 Other | | 0.6048 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 37 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 : 871209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871209 -185.63985 -185.63985 -0.6925747 52.530043 -50.17195 -4.4358173 -185.63985 0 871300 -185.63994 -185.63994 -0.07896322 0.074371604 -0.14002242 -0.17123885 -185.63994 0 871400 -185.63994 -185.63994 -0.085728732 -0.39385562 -0.015522511 0.15219193 -185.63994 0 871500 -185.63994 -185.63994 0.037736779 0.10208476 0.041179853 -0.030054281 -185.63994 0 871600 -185.63994 -185.63994 0.011082219 0.0024083023 0.022912623 0.0079257328 -185.63994 0 871700 -185.63994 -185.63994 0.0055030415 -0.03965154 0.071000936 -0.014840272 -185.63994 0 871800 -185.63994 -185.63994 0.0033936835 0.029682061 0.015794973 -0.035295984 -185.63994 0 871900 -185.63994 -185.63994 0.0030732389 0.0012687599 0.0044429562 0.0035080007 -185.63994 0 872000 -185.63994 -185.63994 0.00073409924 -0.00056463148 0.0021960529 0.00057087629 -185.63994 0 872100 -185.63994 -185.63994 4.8813669e-09 1.7311617e-08 -8.5944729e-09 5.9269573e-09 -185.63994 0 872134 -185.63994 -185.63994 4.1567682e-09 6.4278495e-09 -2.9762691e-09 9.0187243e-09 -185.63994 0 Loop time of 11.587 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.639854411 -185.639936038 -185.639936038 Force two-norm initial, final = 0.30347 7.75348e-10 Force max component initial, final = 0.219001 1.73774e-10 Final line search alpha, max atom move = 0.5 8.6887e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.407 | 10.407 | 10.407 | 0.0 | 89.81 Neigh | 0.071832 | 0.071832 | 0.071832 | 0.0 | 0.62 Comm | 0.35809 | 0.35809 | 0.35809 | 0.0 | 3.09 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.02 Other | | 0.748 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 872134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872134 -185.62836 -185.62836 4.0570349 42.697343 -49.456463 18.930224 -185.62836 0 872200 -185.62848 -185.62848 0.064841942 1.0769064 -0.206936 -0.67544462 -185.62848 0 872300 -185.62849 -185.62849 -0.0012529149 -0.049295288 0.10377263 -0.058236083 -185.62849 0 872400 -185.62849 -185.62849 -0.021717873 -0.0073635851 -0.024060886 -0.033729148 -185.62849 0 872500 -185.62849 -185.62849 -0.00030287333 0.0039590174 -0.0028521631 -0.0020154742 -185.62849 0 872590 -185.62849 -185.62849 -0.00049213464 -0.00047165661 -0.00012870294 -0.00087604438 -185.62849 0 Loop time of 5.9022 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.628359219 -185.628486339 -185.628486339 Force two-norm initial, final = 0.28407 5.12828e-06 Force max component initial, final = 0.206186 3.65209e-06 Final line search alpha, max atom move = 1 3.65209e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0814 | 5.0814 | 5.0814 | 0.0 | 86.09 Neigh | 0.24137 | 0.24137 | 0.24137 | 0.0 | 4.09 Comm | 0.128 | 0.128 | 0.128 | 0.0 | 2.17 Output | 0.020609 | 0.020609 | 0.020609 | 0.0 | 0.35 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.02 Other | | 0.4299 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 872590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872590 -185.60135 -185.60135 3.1376316 26.8781 -48.856441 31.391236 -185.60135 0 872600 -185.6016 -185.6016 -13.123046 -13.892743 -10.157922 -15.318472 -185.6016 0 872700 -185.60167 -185.60167 0.019101656 1.3351213 0.20384765 -1.481664 -185.60167 0 872800 -185.60168 -185.60168 0.018459344 0.12996754 -0.057197178 -0.017392334 -185.60168 0 872900 -185.60168 -185.60168 -0.043615319 -0.055468134 0.024022202 -0.099400025 -185.60168 0 873000 -185.60168 -185.60168 -0.0056915482 0.0024265217 -0.015374376 -0.0041267904 -185.60168 0 873100 -185.60168 -185.60168 -0.00067345157 -0.0047544445 0.0011404904 0.0015935994 -185.60168 0 873200 -185.60168 -185.60168 0.0020311204 0.0032488574 0.00028381986 0.0025606839 -185.60168 0 873300 -185.60168 -185.60168 4.0066255e-05 4.0540562e-05 4.125394e-05 3.8404263e-05 -185.60168 0 873320 -185.60168 -185.60168 3.9055381e-06 6.2387325e-06 6.4822542e-06 -1.0043723e-06 -185.60168 0 Loop time of 9.77975 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.601354045 -185.601678001 -185.601678001 Force two-norm initial, final = 0.269222 4.84309e-08 Force max component initial, final = 0.203691 2.70339e-08 Final line search alpha, max atom move = 1 2.70339e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2175 | 8.2175 | 8.2175 | 0.0 | 84.03 Neigh | 0.62297 | 0.62297 | 0.62297 | 0.0 | 6.37 Comm | 0.28301 | 0.28301 | 0.28301 | 0.0 | 2.89 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.02 Other | | 0.6545 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873320 -185.55849 -185.55849 14.616987 13.90911 -42.810516 72.752367 -185.55849 0 873400 -185.55938 -185.55938 -2.8953805 2.0115594 -6.3057179 -4.3919829 -185.55938 0 873500 -185.55942 -185.55942 -1.3498974 -1.2898857 -1.5661235 -1.1936831 -185.55942 0 873600 -185.55943 -185.55943 0.30772449 0.27060072 0.40587385 0.24669889 -185.55943 0 873700 -185.55943 -185.55943 0.0097743789 0.083853271 -0.075008455 0.020478321 -185.55943 0 873800 -185.55943 -185.55943 0.027630204 0.0071110289 0.046516381 0.029263202 -185.55943 0 873900 -185.55943 -185.55943 -0.0091818159 0.044716411 -0.026708452 -0.045553407 -185.55943 0 874000 -185.55943 -185.55943 -0.0014605527 0.0097749934 -0.016481151 0.0023244996 -185.55943 0 874100 -185.55943 -185.55943 0.00040797072 0.001250986 0.0019890667 -0.0020161406 -185.55943 0 874200 -185.55943 -185.55943 -8.5737413e-07 6.3201609e-06 -1.2031972e-05 3.1396882e-06 -185.55943 0 874300 -185.55943 -185.55943 9.132619e-08 1.4093383e-07 4.1249732e-08 9.1795012e-08 -185.55943 0 874400 -185.55943 -185.55943 3.8175586e-09 4.2077734e-09 3.4298046e-09 3.8150979e-09 -185.55943 0 874500 -185.55943 -185.55943 -2.3618366e-09 -4.1263081e-09 -2.0564776e-09 -9.0272397e-10 -185.55943 0 874600 -185.55943 -185.55943 -2.0831265e-10 2.9893974e-10 2.632814e-09 -3.5566917e-09 -185.55943 0 874635 -185.55943 -185.55943 -4.1011619e-10 -5.9406134e-10 -3.6892813e-10 -2.673591e-10 -185.55943 0 Loop time of 17.0968 on 1 procs for 1315 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.558490713 -185.559426746 -185.559426746 Force two-norm initial, final = 0.361655 3.26247e-12 Force max component initial, final = 0.303326 2.47698e-12 Final line search alpha, max atom move = 1 2.47698e-12 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.918 | 14.918 | 14.918 | 0.0 | 87.26 Neigh | 0.50395 | 0.50395 | 0.50395 | 0.0 | 2.95 Comm | 0.50122 | 0.50122 | 0.50122 | 0.0 | 2.93 Output | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.00 Modify | 0.0435 | 0.0435 | 0.0435 | 0.0 | 0.25 Other | | 1.13 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 134 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874635 -185.50186 -185.50186 13.390082 -4.6621965 -39.457471 84.289913 -185.50186 0 874700 -185.50327 -185.50327 -2.759094 -2.4401879 -4.4427433 -1.3943508 -185.50327 0 874800 -185.50331 -185.50331 1.3911455 4.6974908 3.9825172 -4.5065714 -185.50331 0 874900 -185.50333 -185.50333 0.49227051 0.99481826 1.0213722 -0.53937896 -185.50333 0 875000 -185.50334 -185.50334 1.1352084 0.8188596 0.77176449 1.8150012 -185.50334 0 875100 -185.50334 -185.50334 0.30024271 0.16309294 0.35996543 0.37766975 -185.50334 0 875200 -185.50334 -185.50334 0.011406962 0.069011068 -0.0089424157 -0.025847767 -185.50334 0 875300 -185.50334 -185.50334 -0.089267794 -0.15272262 -0.10510626 -0.0099744972 -185.50334 0 875400 -185.50334 -185.50334 -0.056604315 0.043246543 -0.06247976 -0.15057973 -185.50334 0 875500 -185.50334 -185.50334 0.1850852 0.18223881 0.10503707 0.26797971 -185.50334 0 875600 -185.50334 -185.50334 0.022682279 0.018467456 0.045823512 0.0037558698 -185.50334 0 875700 -185.50334 -185.50334 -0.00048165807 -0.0281824 0.021356015 0.0053814108 -185.50334 0 875780 -185.50334 -185.50334 5.0370946e-06 -3.2396026e-06 -1.4506105e-06 1.9801497e-05 -185.50334 0 Loop time of 16.056 on 1 procs for 1145 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.501863473 -185.503341385 -185.503341385 Force two-norm initial, final = 0.396483 9.40497e-07 Force max component initial, final = 0.351473 1.94889e-07 Final line search alpha, max atom move = 0.5 9.74446e-08 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.997 | 12.997 | 12.997 | 0.0 | 80.95 Neigh | 1.4537 | 1.4537 | 1.4537 | 0.0 | 9.05 Comm | 0.40197 | 0.40197 | 0.40197 | 0.0 | 2.50 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.022686 | 0.022686 | 0.022686 | 0.0 | 0.14 Other | | 1.18 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 379 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875780 -185.43439 -185.43439 27.413133 -10.158556 -28.197775 120.59573 -185.43439 0 875800 -185.43639 -185.43639 1.6564799 -0.17685323 1.0361408 4.1101522 -185.43639 0 875900 -185.43668 -185.43668 1.5023772 0.12865348 0.78168474 3.5967933 -185.43668 0 876000 -185.43672 -185.43672 2.3537692 1.501833 1.2225638 4.336911 -185.43672 0 876100 -185.43673 -185.43673 -0.01914981 -0.14135578 -0.1447619 0.22866826 -185.43673 0 876200 -185.43674 -185.43674 -0.04629316 0.18035707 -0.10424666 -0.21498989 -185.43674 0 876300 -185.43674 -185.43674 -0.078949185 0.0091432814 -0.094936689 -0.15105415 -185.43674 0 876400 -185.43674 -185.43674 -0.027236493 -0.036530052 -0.0090772311 -0.036102197 -185.43674 0 876500 -185.43674 -185.43674 -0.00022213488 0.008360534 -0.010401696 0.0013747579 -185.43674 0 876600 -185.43674 -185.43674 -4.9729808e-05 -4.7453227e-05 -5.0064388e-05 -5.1671808e-05 -185.43674 0 876700 -185.43674 -185.43674 -3.7139082e-06 -4.9203391e-06 -1.9214458e-06 -4.2999397e-06 -185.43674 0 876800 -185.43674 -185.43674 -1.2591173e-06 -8.3960065e-07 -1.7837605e-06 -1.1539908e-06 -185.43674 0 876900 -185.43674 -185.43674 -5.0176767e-09 -2.0926831e-08 -4.0101089e-09 9.8839099e-09 -185.43674 0 877000 -185.43674 -185.43674 -3.2384137e-10 4.8397911e-10 -1.1330898e-09 -3.2241348e-10 -185.43674 0 877061 -185.43674 -185.43674 1.8718229e-10 -2.9624923e-11 1.6778778e-10 4.2338401e-10 -185.43674 0 Loop time of 17.7836 on 1 procs for 1281 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.434386195 -185.436736555 -185.436736555 Force two-norm initial, final = 0.527301 2.60344e-12 Force max component initial, final = 0.502922 1.76527e-12 Final line search alpha, max atom move = 1 1.76527e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.425 | 14.425 | 14.425 | 0.0 | 81.11 Neigh | 1.6116 | 1.6116 | 1.6116 | 0.0 | 9.06 Comm | 0.49804 | 0.49804 | 0.49804 | 0.0 | 2.80 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.023017 | 0.023017 | 0.023017 | 0.0 | 0.13 Other | | 1.226 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 382 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877061 -185.36027 -185.36027 32.167638 -28.597467 -23.540507 148.64089 -185.36027 0 877100 -185.36314 -185.36314 8.3239231 1.805313 10.24303 12.923427 -185.36314 0 877200 -185.36331 -185.36331 -1.1868361 -1.3091689 -1.740417 -0.51092238 -185.36331 0 877300 -185.36334 -185.36334 -0.45819772 -0.82838872 -0.7540027 0.20779826 -185.36334 0 877400 -185.36335 -185.36335 -0.38983688 -0.36215562 -0.26508796 -0.54226707 -185.36335 0 877500 -185.36335 -185.36335 -0.15373503 -0.080370476 -0.41465544 0.033820837 -185.36335 0 877600 -185.36335 -185.36335 -0.077147843 0.08175504 -0.32335538 0.010156806 -185.36335 0 877700 -185.36335 -185.36335 -0.03538834 -0.028200985 -0.083662966 0.0056989301 -185.36335 0 877800 -185.36335 -185.36335 0.00073191686 0.0039155048 -0.0048539299 0.0031341756 -185.36335 0 877900 -185.36335 -185.36335 -0.00068989072 -0.00024953407 -0.0033191703 0.0014990322 -185.36335 0 878000 -185.36335 -185.36335 -5.7927866e-06 1.9574823e-05 -4.1705177e-05 4.7519942e-06 -185.36335 0 878100 -185.36335 -185.36335 -1.9667537e-08 -1.065347e-07 3.1099602e-08 1.6432489e-08 -185.36335 0 878176 -185.36335 -185.36335 4.428427e-08 2.8868481e-08 2.7332743e-08 7.6651586e-08 -185.36335 0 Loop time of 15.2289 on 1 procs for 1115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.360270386 -185.363349461 -185.363349461 Force two-norm initial, final = 0.648217 5.29315e-10 Force max component initial, final = 0.620032 3.19659e-10 Final line search alpha, max atom move = 1 3.19659e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.079 | 13.079 | 13.079 | 0.0 | 85.88 Neigh | 1.0028 | 1.0028 | 1.0028 | 0.0 | 6.58 Comm | 0.40425 | 0.40425 | 0.40425 | 0.0 | 2.65 Output | 0.020849 | 0.020849 | 0.020849 | 0.0 | 0.14 Modify | 0.0186 | 0.0186 | 0.0186 | 0.0 | 0.12 Other | | 0.7036 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 264 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878176 -185.28387 -185.28387 35.430681 -29.792825 -23.907376 159.99224 -185.28387 0 878200 -185.28667 -185.28667 16.075087 -27.348754 44.431547 31.142466 -185.28667 0 878300 -185.28722 -185.28722 5.5690783 10.810614 8.4095388 -2.5129182 -185.28722 0 878400 -185.28726 -185.28726 0.43344287 0.85105241 1.2337781 -0.78450189 -185.28726 0 878500 -185.28726 -185.28726 0.40191932 0.096262402 0.2592193 0.85027627 -185.28726 0 878600 -185.28726 -185.28726 -0.072357926 -0.21640602 0.12765552 -0.12832328 -185.28726 0 878700 -185.28726 -185.28726 -0.072457735 -0.17854231 0.1644593 -0.2032902 -185.28726 0 878800 -185.28726 -185.28726 0.012695785 -0.017044904 0.031686951 0.023445309 -185.28726 0 878900 -185.28726 -185.28726 -0.0016650091 -0.031950985 0.030204485 -0.0032485271 -185.28726 0 878961 -185.28726 -185.28726 -9.8703465e-07 1.1532516e-05 -6.2138999e-06 -8.2797201e-06 -185.28726 0 Loop time of 11.1387 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 = -185.283871609 -185.287263592 -185.287263592 Force two-norm initial, final = 0.695795 2.84548e-07 Force max component initial, final = 0.66758 6.67521e-08 Final line search alpha, max atom move = 1 6.67521e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.992 | 8.992 | 8.992 | 0.0 | 80.73 Neigh | 1.1277 | 1.1277 | 1.1277 | 0.0 | 10.12 Comm | 0.37697 | 0.37697 | 0.37697 | 0.0 | 3.38 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.01 Other | | 0.64 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 273 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878961 -185.20934 -185.20934 30.911315 -36.056461 -17.775819 146.56622 -185.20934 0 879000 -185.21226 -185.21226 1.3485174 3.1309183 1.7019724 -0.78733848 -185.21226 0 879100 -185.21252 -185.21252 -5.1063716 -8.3641523 -6.9811947 0.026232221 -185.21252 0 879200 -185.21255 -185.21255 -1.8485282 -2.2327033 -2.6202159 -0.69266544 -185.21255 0 879300 -185.21256 -185.21256 -0.5941575 -0.94908812 -0.8473665 0.013982128 -185.21256 0 879400 -185.21256 -185.21256 0.072002508 0.082800769 0.051770262 0.081436492 -185.21256 0 879500 -185.21256 -185.21256 -0.00099972836 -0.0049087499 0.004342718 -0.0024331532 -185.21256 0 879600 -185.21256 -185.21256 0.014703453 0.044811575 0.033756282 -0.034457498 -185.21256 0 879696 -185.21256 -185.21256 0.0036903744 0.0025408841 -0.0020025817 0.010532821 -185.21256 0 Loop time of 11.4082 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.20933623 -185.212560261 -185.212560261 Force two-norm initial, final = 0.644274 4.61651e-05 Force max component initial, final = 0.611774 4.39557e-05 Final line search alpha, max atom move = 1 4.39557e-05 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.247 | 8.247 | 8.247 | 0.0 | 72.29 Neigh | 1.9593 | 1.9593 | 1.9593 | 0.0 | 17.17 Comm | 0.489 | 0.489 | 0.489 | 0.0 | 4.29 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.021865 | 0.021865 | 0.021865 | 0.0 | 0.19 Other | | 0.6908 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 460 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879696 -185.2032 -185.2032 11.401024 8.1416959 2.7479122 23.313464 -185.2032 0 879700 -185.2032 -185.2032 -1.4974413 -6.7072945 -6.4913675 8.7063382 -185.2032 0 879800 -185.20326 -185.20326 0.14249041 0.24588835 0.10400282 0.077580055 -185.20326 0 879900 -185.20326 -185.20326 -0.058657382 0.039154607 -0.19127044 -0.023856314 -185.20326 0 880000 -185.20326 -185.20326 -0.050434203 -0.067059465 0.070189149 -0.15443229 -185.20326 0 880100 -185.20326 -185.20326 0.0064840036 -0.020472122 0.025451192 0.014472941 -185.20326 0 880200 -185.20326 -185.20326 0.00033408637 0.00037934695 0.00035332508 0.00026958709 -185.20326 0 880300 -185.20326 -185.20326 5.4134664e-07 1.2228583e-05 -4.4327477e-06 -6.1717958e-06 -185.20326 0 880400 -185.20326 -185.20326 -1.0241005e-10 -7.803189e-08 -1.3133029e-07 2.0905495e-07 -185.20326 0 880500 -185.20326 -185.20326 -9.9579565e-10 -6.3680128e-10 -1.0057693e-09 -1.3448164e-09 -185.20326 0 880593 -185.20326 -185.20326 3.3235387e-09 3.8164802e-09 6.3636761e-09 -2.0954026e-10 -185.20326 0 Loop time of 11.3418 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.203195626 -185.203263691 -185.203263691 Force two-norm initial, final = 0.104866 3.14321e-11 Force max component initial, final = 0.0973461 2.65743e-11 Final line search alpha, max atom move = 1 2.65743e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.089 | 10.089 | 10.089 | 0.0 | 88.95 Neigh | 0.23513 | 0.23513 | 0.23513 | 0.0 | 2.07 Comm | 0.26026 | 0.26026 | 0.26026 | 0.0 | 2.29 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.022235 | 0.022235 | 0.022235 | 0.0 | 0.20 Other | | 0.7348 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880593 -185.12909 -185.12909 23.709861 -48.168624 -22.0593 141.35751 -185.12909 0 880600 -185.13093 -185.13093 -5.9458065 -11.378761 -6.0599173 -0.39874168 -185.13093 0 880700 -185.13193 -185.13193 0.022615894 -0.41039077 0.89613172 -0.41789327 -185.13193 0 880800 -185.13203 -185.13203 0.36908922 -2.076948 1.4815077 1.702708 -185.13203 0 880900 -185.13203 -185.13203 0.0550601 0.019109584 0.096904163 0.049166552 -185.13203 0 881000 -185.13203 -185.13203 -0.004035129 -0.024408676 -0.010720921 0.02302421 -185.13203 0 881100 -185.13203 -185.13203 -0.0017050425 -0.0042389908 -0.0029976567 0.0021215201 -185.13203 0 881200 -185.13203 -185.13203 -0.0010396959 -0.00080439141 0.0015155996 -0.003830296 -185.13203 0 881257 -185.13203 -185.13203 9.6276645e-06 4.8627366e-05 -1.2063423e-05 -7.6809496e-06 -185.13203 0 Loop time of 9.07771 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.12909389 -185.132029559 -185.132029559 Force two-norm initial, final = 0.639318 3.67299e-07 Force max component initial, final = 0.590304 2.03175e-07 Final line search alpha, max atom move = 1 2.03175e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3714 | 7.3714 | 7.3714 | 0.0 | 81.20 Neigh | 0.81105 | 0.81105 | 0.81105 | 0.0 | 8.93 Comm | 0.30176 | 0.30176 | 0.30176 | 0.0 | 3.32 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.02 Other | | 0.5919 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 167 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881257 -185.06507 -185.06507 19.345969 -52.939587 -10.528086 121.50558 -185.06507 0 881300 -185.06703 -185.06703 -10.655885 -1.8794037 -2.6979409 -27.390312 -185.06703 0 881400 -185.06716 -185.06716 -7.8435296 -5.2498414 -5.4291203 -12.851627 -185.06716 0 881500 -185.06722 -185.06722 -3.5898508 -2.5697155 -2.3948133 -5.8050237 -185.06722 0 881600 -185.06723 -185.06723 -0.90863454 -0.52226473 -0.56968852 -1.6339504 -185.06723 0 881700 -185.06724 -185.06724 -0.069292767 -0.018201463 -0.035223789 -0.15445305 -185.06724 0 881800 -185.06724 -185.06724 0.13313178 -0.12494527 0.19035157 0.33398905 -185.06724 0 881900 -185.06724 -185.06724 -0.13109674 -0.16417182 -0.22354485 -0.0055735336 -185.06724 0 882000 -185.06724 -185.06724 0.010378968 0.0089169696 0.01168176 0.010538173 -185.06724 0 882100 -185.06724 -185.06724 0.0082865532 0.0078724698 0.025326027 -0.0083388371 -185.06724 0 882169 -185.06724 -185.06724 0.00017536423 1.7040027e-05 0.00050484037 4.2122929e-06 -185.06724 0 Loop time of 13.6478 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 = -185.065072858 -185.06723681 -185.06723681 Force two-norm initial, final = 0.563734 3.69666e-06 Force max component initial, final = 0.507566 2.10919e-06 Final line search alpha, max atom move = 1 2.10919e-06 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 76.16 Neigh | 1.9605 | 1.9605 | 1.9605 | 0.0 | 14.36 Comm | 0.44834 | 0.44834 | 0.44834 | 0.0 | 3.29 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 0.01 Other | | 0.842 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 472 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882169 -185.00873 -185.00873 12.546113 -56.529555 -7.9500736 102.11797 -185.00873 0 882200 -185.0101 -185.0101 6.1049461 6.3966969 3.2817434 8.636398 -185.0101 0 882300 -185.01025 -185.01025 -3.7577468 -0.98190012 -1.3707806 -8.9205596 -185.01025 0 882400 -185.01029 -185.01029 -3.1791946 -2.1044998 -2.3786253 -5.0544586 -185.01029 0 882500 -185.0103 -185.0103 -1.7693058 -1.2596832 -1.0665267 -2.9817076 -185.0103 0 882600 -185.01031 -185.01031 0.0377422 0.29213124 -0.23751036 0.058605715 -185.01031 0 882700 -185.01031 -185.01031 -0.028471009 -0.03050659 -0.021071593 -0.033834845 -185.01031 0 882800 -185.01031 -185.01031 0.028791168 -0.013098854 0.059848272 0.039624087 -185.01031 0 882900 -185.01031 -185.01031 0.0010168069 -0.00013617678 0.0011213362 0.0020652614 -185.01031 0 882985 -185.01031 -185.01031 -0.00018761118 0.00079863045 -0.0020796479 0.00071818393 -185.01031 0 Loop time of 12.552 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 = -185.008733985 -185.010308497 -185.010308497 Force two-norm initial, final = 0.495892 9.82466e-06 Force max component initial, final = 0.42667 8.68987e-06 Final line search alpha, max atom move = 1 8.68987e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2358 | 9.2358 | 9.2358 | 0.0 | 73.58 Neigh | 2.2592 | 2.2592 | 2.2592 | 0.0 | 18.00 Comm | 0.48762 | 0.48762 | 0.48762 | 0.0 | 3.88 Output | 0.016585 | 0.016585 | 0.016585 | 0.0 | 0.13 Modify | 0.0016799 | 0.0016799 | 0.0016799 | 0.0 | 0.01 Other | | 0.5511 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 494 Dangerous builds = 392 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882985 -184.96175 -184.96175 11.201703 -46.07045 -8.0295159 87.705075 -184.96175 0 883000 -184.96271 -184.96271 -2.573905 1.4012641 18.70274 -27.825719 -184.96271 0 883100 -184.96286 -184.96286 0.23145737 -0.15104251 1.7469157 -0.9015011 -184.96286 0 883200 -184.96287 -184.96287 -0.084164163 -0.23747153 -0.11941034 0.10438938 -184.96287 0 883300 -184.96287 -184.96287 -0.014208053 0.043526041 0.0051954403 -0.091345639 -184.96287 0 883400 -184.96287 -184.96287 0.014100116 0.0050172161 0.11018362 -0.072900492 -184.96287 0 883500 -184.96287 -184.96287 -0.0001942316 -0.013609792 -0.010136861 0.023163958 -184.96287 0 883600 -184.96287 -184.96287 -0.0021629144 -0.0022972648 -0.0020333023 -0.002158176 -184.96287 0 883700 -184.96287 -184.96287 -4.4219637e-05 0.0012010696 0.0010114272 -0.0023451558 -184.96287 0 883800 -184.96287 -184.96287 -4.4148385e-06 5.0536115e-07 -8.8106441e-06 -4.9392325e-06 -184.96287 0 883900 -184.96287 -184.96287 6.9098448e-08 8.3041705e-08 6.2284381e-08 6.1969258e-08 -184.96287 0 884000 -184.96287 -184.96287 -7.4098184e-09 -9.8538988e-08 1.8605597e-10 7.6123477e-08 -184.96287 0 884100 -184.96287 -184.96287 8.1615456e-09 1.0460388e-08 5.2050964e-09 8.8191525e-09 -184.96287 0 884178 -184.96287 -184.96287 9.8778319e-10 -2.554306e-09 5.9205617e-09 -4.0290615e-10 -184.96287 0 Loop time of 15.4691 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 = -184.961753306 -184.962872289 -184.962872289 Force two-norm initial, final = 0.421131 2.9627e-11 Force max component initial, final = 0.366507 2.47435e-11 Final line search alpha, max atom move = 1 2.47435e-11 Iterations, force evaluations = 1193 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.395 | 13.395 | 13.395 | 0.0 | 86.59 Neigh | 0.53471 | 0.53471 | 0.53471 | 0.0 | 3.46 Comm | 0.46442 | 0.46442 | 0.46442 | 0.0 | 3.00 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.022857 | 0.022857 | 0.022857 | 0.0 | 0.15 Other | | 1.052 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 130 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884178 -184.92514 -184.92514 5.4886979 -34.406946 -10.330361 61.203401 -184.92514 0 884200 -184.9257 -184.9257 -1.2603784 -0.63289558 -2.3831103 -0.76512936 -184.9257 0 884300 -184.92579 -184.92579 -0.0016342092 0.072184826 0.10760041 -0.18468787 -184.92579 0 884400 -184.9258 -184.9258 -0.096454478 0.00098519815 -0.27605476 -0.014293874 -184.9258 0 884500 -184.9258 -184.9258 -0.027422887 -0.019975756 -0.043327739 -0.018965166 -184.9258 0 884600 -184.9258 -184.9258 0.035092927 0.027990362 0.029633316 0.047655104 -184.9258 0 884700 -184.9258 -184.9258 0.0077460662 -0.023646942 0.0058868068 0.040998334 -184.9258 0 884800 -184.9258 -184.9258 0.0099673137 0.0092293502 0.019660847 0.0010117434 -184.9258 0 884900 -184.9258 -184.9258 -9.7207136e-05 -0.0062457404 -0.00010513882 0.0060592578 -184.9258 0 885000 -184.9258 -184.9258 0.00010000297 0.00026625621 -9.2038233e-05 0.00012579093 -184.9258 0 885041 -184.9258 -184.9258 -0.00011808724 8.0956187e-05 -0.00020593932 -0.00022927858 -184.9258 0 Loop time of 11.1098 on 1 procs for 863 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.925141038 -184.925795779 -184.925795779 Force two-norm initial, final = 0.301279 1.6984e-06 Force max component initial, final = 0.255801 9.58169e-07 Final line search alpha, max atom move = 1 9.58169e-07 Iterations, force evaluations = 863 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6471 | 9.6471 | 9.6471 | 0.0 | 86.83 Neigh | 0.32194 | 0.32194 | 0.32194 | 0.0 | 2.90 Comm | 0.36294 | 0.36294 | 0.36294 | 0.0 | 3.27 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0017583 | 0.0017583 | 0.0017583 | 0.0 | 0.02 Other | | 0.7757 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 885041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885041 -184.8996 -184.8996 7.5531489 -18.189305 -3.0823318 43.931084 -184.8996 0 885100 -184.89991 -184.89991 -0.92607832 -0.54218995 -1.2365824 -0.99946259 -184.89991 0 885200 -184.89992 -184.89992 -0.039937432 -0.017964722 -0.10225638 0.00040880525 -184.89992 0 885300 -184.89992 -184.89992 -0.10789817 -0.1966469 -0.24137182 0.11432422 -184.89992 0 885400 -184.89992 -184.89992 -0.0057726879 -0.0073577166 -0.001091861 -0.0088684862 -184.89992 0 885500 -184.89992 -184.89992 -0.0080743433 -0.015072883 -0.0030575338 -0.0060926127 -184.89992 0 885600 -184.89992 -184.89992 -0.028529628 -0.033650385 -0.018747375 -0.033191124 -184.89992 0 885700 -184.89992 -184.89992 -0.013462067 -0.028402738 -0.00018495362 -0.01179851 -184.89992 0 885800 -184.89992 -184.89992 -0.0039255021 -0.025270887 0.038313226 -0.024818845 -184.89992 0 885900 -184.89992 -184.89992 -0.00016586433 1.2505104e-05 0.00022228811 -0.00073238619 -184.89992 0 886000 -184.89992 -184.89992 -1.4606805e-05 -0.00015317217 0.00013446285 -2.5111096e-05 -184.89992 0 886098 -184.89992 -184.89992 -4.0110415e-09 -6.4204892e-08 9.5674383e-09 4.2604329e-08 -184.89992 0 Loop time of 13.381 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.899595011 -184.899915986 -184.899915986 Force two-norm initial, final = 0.20262 2.48174e-08 Force max component initial, final = 0.183633 5.38199e-09 Final line search alpha, max atom move = 0.5 2.69099e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.892 | 11.892 | 11.892 | 0.0 | 88.87 Neigh | 0.16461 | 0.16461 | 0.16461 | 0.0 | 1.23 Comm | 0.23568 | 0.23568 | 0.23568 | 0.0 | 1.76 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0021269 | 0.0021269 | 0.0021269 | 0.0 | 0.02 Other | | 1.086 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 886098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886098 -184.88599 -184.88599 7.1547956 -13.379187 8.7979012 26.045673 -184.88599 0 886100 -184.886 -184.886 1.0161175 3.8556014 2.0995235 -2.9067725 -184.886 0 886200 -184.8861 -184.8861 1.1079316 0.90348742 1.9307238 0.48958368 -184.8861 0 886300 -184.88611 -184.88611 0.36680265 0.61898849 0.32789453 0.15352493 -184.88611 0 886400 -184.88611 -184.88611 0.26359424 0.23875007 0.25700015 0.29503249 -184.88611 0 886500 -184.88611 -184.88611 -0.016051479 0.042493524 -0.019506086 -0.071141875 -184.88611 0 886600 -184.88611 -184.88611 0.058104127 0.0033347696 0.081800585 0.089177027 -184.88611 0 886700 -184.88611 -184.88611 -0.020666566 -0.02715647 -0.030173516 -0.0046697122 -184.88611 0 886800 -184.88611 -184.88611 -0.0064654016 -0.014907688 -0.0039547497 -0.00053376654 -184.88611 0 886900 -184.88611 -184.88611 0.00015063084 0.00037743767 -0.00091129477 0.00098574961 -184.88611 0 887000 -184.88611 -184.88611 -4.0835693e-05 2.3951951e-05 -7.2251276e-05 -7.4207753e-05 -184.88611 0 887100 -184.88611 -184.88611 5.8009531e-06 5.7298835e-06 1.7259549e-06 9.9470207e-06 -184.88611 0 887155 -184.88611 -184.88611 -5.055965e-09 9.0400482e-09 1.0637462e-08 -3.4845405e-08 -184.88611 0 Loop time of 13.7404 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.885992092 -184.886112553 -184.886112553 Force two-norm initial, final = 0.129649 2.76047e-08 Force max component initial, final = 0.108881 6.3095e-09 Final line search alpha, max atom move = 0.5 3.15475e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.183 | 12.183 | 12.183 | 0.0 | 88.67 Neigh | 0.46932 | 0.46932 | 0.46932 | 0.0 | 3.42 Comm | 0.33051 | 0.33051 | 0.33051 | 0.0 | 2.41 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.022563 | 0.022563 | 0.022563 | 0.0 | 0.16 Other | | 0.734 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 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 : 887155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887155 -184.88465 -184.88465 -5.5097231 -7.8522289 -0.94868693 -7.7282535 -184.88465 0 887200 -184.88465 -184.88465 -0.18861303 -0.15889849 0.11595604 -0.52289664 -184.88465 0 887300 -184.88465 -184.88465 -0.10196317 -0.13176919 -0.090261575 -0.08385875 -184.88465 0 887400 -184.88465 -184.88465 0.00026218424 -0.084472825 -0.0087145027 0.093973881 -184.88465 0 887500 -184.88465 -184.88465 -0.0060361466 0.023257918 0.029691255 -0.071057613 -184.88465 0 887600 -184.88465 -184.88465 2.9380263e-05 -0.00048900875 0.00043923016 0.00013791938 -184.88465 0 887700 -184.88465 -184.88465 0.00030843552 0.00036092017 0.00038375914 0.00018062724 -184.88465 0 887770 -184.88465 -184.88465 -6.689242e-06 9.7489979e-05 -0.0001384939 2.093619e-05 -184.88465 0 Loop time of 7.72282 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.884645793 -184.884651476 -184.884651476 Force two-norm initial, final = 0.0463811 7.35716e-07 Force max component initial, final = 0.032828 5.78971e-07 Final line search alpha, max atom move = 1 5.78971e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0395 | 7.0395 | 7.0395 | 0.0 | 91.15 Neigh | 0.025099 | 0.025099 | 0.025099 | 0.0 | 0.32 Comm | 0.11302 | 0.11302 | 0.11302 | 0.0 | 1.46 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.02 Other | | 0.5437 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887770 -184.89574 -184.89574 -2.0804362 23.213112 -14.310192 -15.144228 -184.89574 0 887800 -184.8958 -184.8958 -1.3530518 -0.7864927 -1.6072979 -1.6653649 -184.8958 0 887900 -184.89581 -184.89581 -0.17944292 -0.14922714 -0.091702001 -0.29739964 -184.89581 0 888000 -184.89581 -184.89581 -0.1427175 -0.022683137 -0.22115758 -0.18431177 -184.89581 0 888100 -184.89581 -184.89581 0.14422836 -0.12636476 0.25252448 0.30652537 -184.89581 0 888200 -184.89581 -184.89581 -0.044636612 -0.0096861136 -0.010252541 -0.11397118 -184.89581 0 888300 -184.89581 -184.89581 0.072873305 0.076494582 0.090794181 0.051331152 -184.89581 0 888400 -184.89581 -184.89581 0.032855156 0.021921018 0.013773151 0.062871299 -184.89581 0 888500 -184.89581 -184.89581 0.041647876 -0.028237608 0.085628178 0.067553059 -184.89581 0 888600 -184.89581 -184.89581 -0.00083128345 0.0048427981 -0.0015339786 -0.0058026699 -184.89581 0 888700 -184.89581 -184.89581 -0.0001554078 -0.00042072785 6.2187743e-05 -0.00010768328 -184.89581 0 888800 -184.89581 -184.89581 -1.8352877e-06 -2.8033277e-06 -2.7781821e-06 7.564669e-08 -184.89581 0 888900 -184.89581 -184.89581 -7.3907118e-09 -7.3621688e-09 -5.3743676e-09 -9.435599e-09 -184.89581 0 888952 -184.89581 -184.89581 1.5904222e-08 7.64748e-10 2.8118527e-08 1.882939e-08 -184.89581 0 Loop time of 14.9402 on 1 procs for 1182 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.895743248 -184.895809891 -184.895809891 Force two-norm initial, final = 0.13134 1.45264e-10 Force max component initial, final = 0.0970429 1.1756e-10 Final line search alpha, max atom move = 1 1.1756e-10 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.471 | 13.471 | 13.471 | 0.0 | 90.16 Neigh | 0.080107 | 0.080107 | 0.080107 | 0.0 | 0.54 Comm | 0.37627 | 0.37627 | 0.37627 | 0.0 | 2.52 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.0024102 | 0.0024102 | 0.0024102 | 0.0 | 0.02 Other | | 1.01 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 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 : 888952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888952 -184.91888 -184.91888 -8.4976812 20.561801 -3.0770672 -42.977777 -184.91888 0 889000 -184.91914 -184.91914 -2.7386289 -2.8590125 -3.3046382 -2.052236 -184.91914 0 889100 -184.91915 -184.91915 0.20788388 0.25979612 0.20386844 0.15998707 -184.91915 0 889200 -184.91915 -184.91915 0.11564227 0.007311808 0.11988699 0.219728 -184.91915 0 889300 -184.91915 -184.91915 0.0029199129 0.020253056 0.00056633057 -0.012059648 -184.91915 0 889400 -184.91915 -184.91915 6.4311896e-05 2.0917288e-05 0.00020089165 -2.8873255e-05 -184.91915 0 889500 -184.91915 -184.91915 3.3683961e-05 0.00011703022 0.00012613349 -0.00014211183 -184.91915 0 889600 -184.91915 -184.91915 1.8220482e-07 2.1593894e-07 2.0421393e-07 1.2646157e-07 -184.91915 0 889700 -184.91915 -184.91915 3.974524e-09 1.8925537e-09 6.833186e-09 3.1978324e-09 -184.91915 0 889800 -184.91915 -184.91915 -1.8612256e-11 -1.6681365e-09 -4.1778397e-09 5.7901395e-09 -184.91915 0 889900 -184.91915 -184.91915 1.059205e-09 1.5781253e-09 1.0914128e-09 5.0807682e-10 -184.91915 0 890000 -184.91915 -184.91915 8.9670192e-11 5.3978164e-11 3.1455634e-11 1.8357678e-10 -184.91915 0 890024 -184.91915 -184.91915 6.1621625e-10 1.2543605e-10 9.0188678e-10 8.2132591e-10 -184.91915 0 Loop time of 13.768 on 1 procs for 1072 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.918876979 -184.91915162 -184.91915162 Force two-norm initial, final = 0.202408 5.20053e-12 Force max component initial, final = 0.179664 3.77002e-12 Final line search alpha, max atom move = 1 3.77002e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.307 | 12.307 | 12.307 | 0.0 | 89.39 Neigh | 0.27596 | 0.27596 | 0.27596 | 0.0 | 2.00 Comm | 0.27544 | 0.27544 | 0.27544 | 0.0 | 2.00 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0021675 | 0.0021675 | 0.0021675 | 0.0 | 0.02 Other | | 0.9074 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 890024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890024 -184.95309 -184.95309 -4.1812248 30.871375 6.8192454 -50.234295 -184.95309 0 890100 -184.95359 -184.95359 0.23702766 -0.60366379 0.42032404 0.89442272 -184.95359 0 890200 -184.9536 -184.9536 -0.084676197 -0.13562653 -0.12031936 0.0019173003 -184.9536 0 890300 -184.95361 -184.95361 -0.1072963 -0.11465838 -0.095204228 -0.11202629 -184.95361 0 890400 -184.95361 -184.95361 -0.036778523 -0.165565 0.031209125 0.024020304 -184.95361 0 890500 -184.95361 -184.95361 -0.036501181 -0.00078396863 -0.16161535 0.052895775 -184.95361 0 890600 -184.95361 -184.95361 -0.010057232 -0.0055035219 -0.014631225 -0.010036949 -184.95361 0 890700 -184.95361 -184.95361 -0.0055585721 0.0084576391 -0.015777383 -0.0093559729 -184.95361 0 890800 -184.95361 -184.95361 -0.00015396925 0.00023338555 -0.00016341968 -0.00053187361 -184.95361 0 890900 -184.95361 -184.95361 -4.4303273e-05 -7.3545066e-05 -5.527254e-05 -4.0922118e-06 -184.95361 0 890902 -184.95361 -184.95361 -1.7655792e-06 -1.2887157e-06 -3.704371e-06 -3.0365106e-07 -184.95361 0 Loop time of 11.4947 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 = -184.953089607 -184.953606388 -184.953606388 Force two-norm initial, final = 0.252681 9.12028e-08 Force max component initial, final = 0.209975 2.8519e-08 Final line search alpha, max atom move = 1 2.8519e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9981 | 9.9981 | 9.9981 | 0.0 | 86.98 Neigh | 0.37817 | 0.37817 | 0.37817 | 0.0 | 3.29 Comm | 0.28792 | 0.28792 | 0.28792 | 0.0 | 2.50 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.001858 | 0.001858 | 0.001858 | 0.0 | 0.02 Other | | 0.8282 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890902 -184.99737 -184.99737 -13.602493 35.076587 8.4371047 -84.321171 -184.99737 0 891000 -184.99838 -184.99838 2.4568228 0.98610876 1.7506754 4.6336843 -184.99838 0 891100 -184.99839 -184.99839 -0.29947907 -0.15998187 0.0014332882 -0.73988862 -184.99839 0 891200 -184.99839 -184.99839 -0.11110986 -0.16623544 -0.11683588 -0.050258272 -184.99839 0 891300 -184.99839 -184.99839 -0.0033308352 -0.28367775 0.10007054 0.17361471 -184.99839 0 891400 -184.99839 -184.99839 -0.0046140445 -0.0065546136 -0.0028961023 -0.0043914174 -184.99839 0 891500 -184.99839 -184.99839 -0.0034560423 -0.0064277272 -0.0021692915 -0.0017711081 -184.99839 0 891600 -184.99839 -184.99839 -0.0015268129 -0.0015666146 -0.00361523 0.00060140589 -184.99839 0 891608 -184.99839 -184.99839 -1.4121035e-06 8.6224395e-06 2.5229352e-06 -1.5381685e-05 -184.99839 0 Loop time of 9.39953 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.99737377 -184.998394743 -184.998394743 Force two-norm initial, final = 0.388632 1.25046e-06 Force max component initial, final = 0.352429 3.19728e-07 Final line search alpha, max atom move = 0.5 1.59864e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3384 | 8.3384 | 8.3384 | 0.0 | 88.71 Neigh | 0.22038 | 0.22038 | 0.22038 | 0.0 | 2.34 Comm | 0.18664 | 0.18664 | 0.18664 | 0.0 | 1.99 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.02 Other | | 0.6524 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 113 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891608 -185.05097 -185.05097 -14.467543 42.661679 11.309777 -97.374086 -185.05097 0 891700 -185.05234 -185.05234 0.81891506 2.3432107 1.0025281 -0.88899363 -185.05234 0 891800 -185.05238 -185.05238 3.4279622 4.083708 4.663975 1.5362038 -185.05238 0 891900 -185.05241 -185.05241 1.534157 2.3181721 1.9010443 0.38325468 -185.05241 0 892000 -185.05242 -185.05242 -0.36868246 -0.43235018 -0.36214403 -0.31155317 -185.05242 0 892100 -185.05242 -185.05242 -0.13089612 -0.23385618 -0.12885392 -0.02997826 -185.05242 0 892200 -185.05242 -185.05242 -0.010953409 0.0023743167 -0.0074959298 -0.027738613 -185.05242 0 892300 -185.05242 -185.05242 0.00028661055 0.0008294985 0.00016290808 -0.00013257492 -185.05242 0 892325 -185.05242 -185.05242 4.912105e-06 -3.2916122e-06 1.0019499e-05 8.0084286e-06 -185.05242 0 Loop time of 11.6426 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.050965411 -185.052416398 -185.052416398 Force two-norm initial, final = 0.453336 2.2018e-06 Force max component initial, final = 0.406918 4.11661e-07 Final line search alpha, max atom move = 0.5 2.05831e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2967 | 8.2967 | 8.2967 | 0.0 | 71.26 Neigh | 2.1912 | 2.1912 | 2.1912 | 0.0 | 18.82 Comm | 0.48479 | 0.48479 | 0.48479 | 0.0 | 4.16 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.01 Other | | 0.6682 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 533 Dangerous builds = 446 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892325 -185.11256 -185.11256 -20.976017 45.513557 7.2980828 -115.73969 -185.11256 0 892400 -185.11454 -185.11454 0.67499499 2.1846047 4.2600013 -4.419621 -185.11454 0 892500 -185.1147 -185.1147 3.9397056 0.1238163 3.3602122 8.3350882 -185.1147 0 892600 -185.11473 -185.11473 0.89247037 2.2460973 0.90835537 -0.47704155 -185.11473 0 892700 -185.11474 -185.11474 0.076719352 -0.2777318 0.097426316 0.41046354 -185.11474 0 892800 -185.11474 -185.11474 0.10114298 0.086290598 0.13427378 0.082864572 -185.11474 0 892900 -185.11474 -185.11474 -0.008289842 -0.011383018 -0.0014014496 -0.012085058 -185.11474 0 893000 -185.11474 -185.11474 0.018102115 -0.031464724 0.032626155 0.053144915 -185.11474 0 893100 -185.11474 -185.11474 0.0016833588 0.0028414833 0.0018523986 0.00035619457 -185.11474 0 893179 -185.11474 -185.11474 -2.467858e-05 2.6638812e-05 -2.155453e-05 -7.9120023e-05 -185.11474 0 Loop time of 12.2235 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 = -185.112560038 -185.114737312 -185.114737312 Force two-norm initial, final = 0.528102 3.66396e-07 Force max component initial, final = 0.483579 3.30629e-07 Final line search alpha, max atom move = 1 3.30629e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5739 | 9.5739 | 9.5739 | 0.0 | 78.32 Neigh | 1.3578 | 1.3578 | 1.3578 | 0.0 | 11.11 Comm | 0.52962 | 0.52962 | 0.52962 | 0.0 | 4.33 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.022139 | 0.022139 | 0.022139 | 0.0 | 0.18 Other | | 0.7397 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 311 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893179 -185.18156 -185.18156 -27.252467 43.335148 15.08139 -140.17394 -185.18156 0 893200 -185.18395 -185.18395 2.4744101 7.4774303 -0.14622774 0.092027755 -185.18395 0 893300 -185.1844 -185.1844 -0.32950361 -3.0204669 -6.3924819 8.4244379 -185.1844 0 893400 -185.18443 -185.18443 -1.5332567 -3.1388464 -2.5821209 1.1211971 -185.18443 0 893500 -185.18445 -185.18445 -0.64014671 -1.1120636 -1.3989429 0.59056637 -185.18445 0 893600 -185.18446 -185.18446 -0.020816828 -0.10956745 0.033025414 0.014091552 -185.18446 0 893700 -185.18446 -185.18446 0.02208398 0.14721624 -0.034784149 -0.046180156 -185.18446 0 893800 -185.18446 -185.18446 0.10637108 0.14808126 0.066121688 0.10491029 -185.18446 0 893900 -185.18446 -185.18446 -0.0016874898 -0.013390946 -0.01428813 0.022616607 -185.18446 0 894000 -185.18446 -185.18446 0.0049596712 0.0036370062 0.0066675881 0.0045744191 -185.18446 0 894100 -185.18446 -185.18446 -0.0049224166 0.0096568002 -0.0057802566 -0.018643793 -185.18446 0 894200 -185.18446 -185.18446 -0.0016481806 0.0030628317 -0.0051420455 -0.0028653282 -185.18446 0 894274 -185.18446 -185.18446 -0.0016149281 0.0016981415 -0.0041641396 -0.0023787863 -185.18446 0 Loop time of 15.6896 on 1 procs for 1095 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.181558537 -185.184456229 -185.184456229 Force two-norm initial, final = 0.624062 2.53826e-05 Force max component initial, final = 0.585497 1.73879e-05 Final line search alpha, max atom move = 1 1.73879e-05 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.46 | 12.46 | 12.46 | 0.0 | 79.42 Neigh | 1.6593 | 1.6593 | 1.6593 | 0.0 | 10.58 Comm | 0.47537 | 0.47537 | 0.47537 | 0.0 | 3.03 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.022546 | 0.022546 | 0.022546 | 0.0 | 0.14 Other | | 1.072 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 412 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894274 -185.25651 -185.25651 -25.009364 46.238731 23.419134 -144.68596 -185.25651 0 894300 -185.25922 -185.25922 -4.327908 1.0531974 -20.75582 6.7188982 -185.25922 0 894400 -185.25968 -185.25968 0.94431215 3.1147629 2.4254459 -2.7072724 -185.25968 0 894500 -185.25972 -185.25972 -1.3292912 -0.45442173 -0.23040473 -3.3030471 -185.25972 0 894600 -185.25974 -185.25974 -0.26718995 -0.036471873 -0.021868808 -0.74322918 -185.25974 0 894700 -185.25974 -185.25974 0.93183722 1.6994079 1.2742295 -0.17812574 -185.25974 0 894800 -185.25975 -185.25975 0.07468762 -0.017369886 0.12556273 0.11587002 -185.25975 0 894900 -185.25975 -185.25975 0.023905978 0.034577979 -0.080622894 0.11776285 -185.25975 0 895000 -185.25975 -185.25975 1.2476179e-05 3.587922e-06 0.00040758111 -0.00037374049 -185.25975 0 895100 -185.25975 -185.25975 2.3367522e-05 0.00029236076 -0.00026627331 4.4015109e-05 -185.25975 0 895200 -185.25975 -185.25975 8.0863836e-06 -0.00012829924 0.00017302981 -2.0471415e-05 -185.25975 0 895300 -185.25975 -185.25975 1.4167434e-05 0.0001878321 -2.4751107e-05 -0.00012057869 -185.25975 0 895400 -185.25975 -185.25975 -1.2928802e-07 -1.4972679e-09 -3.9748958e-06 3.5885291e-06 -185.25975 0 895500 -185.25975 -185.25975 -1.4701857e-08 -4.5895956e-08 -2.1620692e-08 2.3411077e-08 -185.25975 0 895504 -185.25975 -185.25975 -4.2155301e-08 -6.4831949e-08 -4.9763843e-08 -1.1870112e-08 -185.25975 0 Loop time of 17.2164 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.256510834 -185.259746076 -185.259746076 Force two-norm initial, final = 0.650169 4.06143e-10 Force max component initial, final = 0.604121 2.70535e-10 Final line search alpha, max atom move = 1 2.70535e-10 Iterations, force evaluations = 1230 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.699 | 13.699 | 13.699 | 0.0 | 79.57 Neigh | 1.7251 | 1.7251 | 1.7251 | 0.0 | 10.02 Comm | 0.46358 | 0.46358 | 0.46358 | 0.0 | 2.69 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0025332 | 0.0025332 | 0.0025332 | 0.0 | 0.01 Other | | 1.326 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22489 ave 22489 max 22489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22489 Ave neighs/atom = 193.871 Neighbor list builds = 390 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895504 -185.33439 -185.33439 -23.827534 40.409945 21.922685 -133.81523 -185.33439 0 895600 -185.33741 -185.33741 0.82855803 0.52841648 0.47502341 1.4822342 -185.33741 0 895700 -185.33748 -185.33748 0.075206331 0.082259096 -2.8517169 2.9950768 -185.33748 0 895800 -185.33748 -185.33748 0.092037182 0.66546823 -0.28196212 -0.10739456 -185.33748 0 895900 -185.33748 -185.33748 0.16924575 0.39796082 0.052557163 0.057219271 -185.33748 0 896000 -185.33748 -185.33748 -0.057698991 -0.0070657034 -0.011981378 -0.15404989 -185.33748 0 896100 -185.33748 -185.33748 0.021599975 -0.0082593035 -0.025176403 0.098235631 -185.33748 0 896200 -185.33748 -185.33748 0.042438748 0.028288126 0.017420459 0.081607659 -185.33748 0 896300 -185.33748 -185.33748 -0.0069300827 -0.020013811 -0.0018173476 0.0010409099 -185.33748 0 896400 -185.33748 -185.33748 0.00038034784 0.00049643383 0.00050590157 0.00013870811 -185.33748 0 896422 -185.33748 -185.33748 -6.6514461e-06 -0.00016526778 -0.00012583842 0.00027115187 -185.33748 0 Loop time of 12.2713 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.334390427 -185.337480491 -185.337480491 Force two-norm initial, final = 0.60009 1.61468e-06 Force max component initial, final = 0.558528 1.13197e-06 Final line search alpha, max atom move = 1 1.13197e-06 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.487 | 10.487 | 10.487 | 0.0 | 85.46 Neigh | 0.65556 | 0.65556 | 0.65556 | 0.0 | 5.34 Comm | 0.22854 | 0.22854 | 0.22854 | 0.0 | 1.86 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.022271 | 0.022271 | 0.022271 | 0.0 | 0.18 Other | | 0.8776 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 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 : 896422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896422 -185.41108 -185.41108 -21.355325 36.296336 28.206774 -128.56909 -185.41108 0 896500 -185.41386 -185.41386 2.229992 0.50280966 -6.7142617 12.901428 -185.41386 0 896600 -185.41396 -185.41396 2.7849343 1.9321318 7.2295647 -0.80689354 -185.41396 0 896700 -185.41398 -185.41398 0.015845553 0.21624963 0.0037171413 -0.17243011 -185.41398 0 896800 -185.41398 -185.41398 0.0027752568 0.018313154 0.01743243 -0.027419814 -185.41398 0 896900 -185.41398 -185.41398 0.00040068745 0.00015196615 0.001411758 -0.00036166178 -185.41398 0 897000 -185.41398 -185.41398 0.0010596513 0.00057955125 0.001772522 0.00082688079 -185.41398 0 897017 -185.41398 -185.41398 2.2405817e-05 0.00011619288 -0.000813462 0.00076448658 -185.41398 0 Loop time of 8.46038 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.411077353 -185.413978788 -185.413978788 Force two-norm initial, final = 0.579 4.69e-06 Force max component initial, final = 0.536448 3.39313e-06 Final line search alpha, max atom move = 1 3.39313e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8418 | 6.8418 | 6.8418 | 0.0 | 80.87 Neigh | 0.86777 | 0.86777 | 0.86777 | 0.0 | 10.26 Comm | 0.28062 | 0.28062 | 0.28062 | 0.0 | 3.32 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.021551 | 0.021551 | 0.021551 | 0.0 | 0.25 Other | | 0.4484 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 196 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 : 897017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897017 -185.48251 -185.48251 -27.60427 12.960166 26.768431 -122.54141 -185.48251 0 897100 -185.48492 -185.48492 3.8724977 1.8966665 2.6932563 7.0275704 -185.48492 0 897200 -185.485 -185.485 3.5167512 2.5740871 1.6236757 6.3524908 -185.485 0 897300 -185.48506 -185.48506 1.1572782 0.65094602 0.72683769 2.0940508 -185.48506 0 897400 -185.48506 -185.48506 0.039962725 -0.24161306 -0.32566358 0.68716482 -185.48506 0 897500 -185.48506 -185.48506 -0.027362218 -0.063861283 -0.00048855796 -0.017736812 -185.48506 0 897600 -185.48506 -185.48506 -0.010847357 0.024979748 -0.019685013 -0.037836807 -185.48506 0 897700 -185.48506 -185.48506 -0.081484392 -0.12918982 0.014250829 -0.12951419 -185.48506 0 897800 -185.48506 -185.48506 -0.038515276 -0.049584275 -0.039412232 -0.026549321 -185.48506 0 897900 -185.48506 -185.48506 -0.0017515487 -0.0020947583 -0.0020341738 -0.0011257142 -185.48506 0 898000 -185.48506 -185.48506 -5.8551774e-06 -0.00022598459 -0.00028696699 0.00049538604 -185.48506 0 898100 -185.48506 -185.48506 2.5158791e-06 5.3466439e-06 -1.2508961e-05 1.4709954e-05 -185.48506 0 898200 -185.48506 -185.48506 -6.0364561e-06 -6.2832368e-06 -6.160525e-06 -5.6656064e-06 -185.48506 0 898300 -185.48506 -185.48506 -1.823021e-08 3.1605494e-08 -2.4709895e-08 -6.1586228e-08 -185.48506 0 898323 -185.48506 -185.48506 4.2960331e-09 4.3087142e-08 -6.1997229e-08 3.1798186e-08 -185.48506 0 Loop time of 18.6249 on 1 procs for 1306 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.482513066 -185.485061849 -185.485061849 Force two-norm initial, final = 0.534896 3.76326e-10 Force max component initial, final = 0.511166 2.58523e-10 Final line search alpha, max atom move = 1 2.58523e-10 Iterations, force evaluations = 1306 2611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.972 | 14.972 | 14.972 | 0.0 | 80.39 Neigh | 1.9556 | 1.9556 | 1.9556 | 0.0 | 10.50 Comm | 0.64765 | 0.64765 | 0.64765 | 0.0 | 3.48 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.0026822 | 0.0026822 | 0.0026822 | 0.0 | 0.01 Other | | 1.046 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 454 Dangerous builds = 384 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898323 -185.54462 -185.54462 -20.30884 6.5445157 36.361753 -103.83279 -185.54462 0 898400 -185.54644 -185.54644 -2.1878816 0.32968855 -1.5147892 -5.3785443 -185.54644 0 898500 -185.54649 -185.54649 -2.3928055 -1.0541508 0.2802469 -6.4045126 -185.54649 0 898600 -185.54651 -185.54651 -0.62064706 -0.25636815 0.1818848 -1.7874578 -185.54651 0 898700 -185.54651 -185.54651 0.10751456 0.073886475 0.20125992 0.047397278 -185.54651 0 898800 -185.54651 -185.54651 0.18766761 0.22257757 0.2315889 0.10883634 -185.54651 0 898900 -185.54651 -185.54651 0.14491224 0.18429953 0.18634912 0.064088053 -185.54651 0 899000 -185.54651 -185.54651 0.10317043 0.028355409 0.15500296 0.12615293 -185.54651 0 899100 -185.54651 -185.54651 -0.022325772 -0.028618517 -0.0056258202 -0.032732979 -185.54651 0 899200 -185.54651 -185.54651 0.0030619193 0.0077302323 -0.017617097 0.019072623 -185.54651 0 899300 -185.54651 -185.54651 0.0046189347 0.0039290961 0.0064970015 0.0034307066 -185.54651 0 899397 -185.54651 -185.54651 0.0018300988 0.0013430968 0.0013193111 0.0028278886 -185.54651 0 Loop time of 15.584 on 1 procs for 1074 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544623351 -185.546514439 -185.546514439 Force two-norm initial, final = 0.467087 1.49834e-05 Force max component initial, final = 0.433011 1.17959e-05 Final line search alpha, max atom move = 1 1.17959e-05 Iterations, force evaluations = 1074 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.009 | 12.009 | 12.009 | 0.0 | 77.06 Neigh | 1.7363 | 1.7363 | 1.7363 | 0.0 | 11.14 Comm | 0.64344 | 0.64344 | 0.64344 | 0.0 | 4.13 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.018513 | 0.018513 | 0.018513 | 0.0 | 0.12 Other | | 1.176 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 440 Dangerous builds = 391 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899397 -185.59375 -185.59375 -11.93557 -7.1606556 48.502577 -77.148632 -185.59375 0 899400 -185.59388 -185.59388 -4.6995269 33.882369 -32.359032 -15.621918 -185.59388 0 899500 -185.59488 -185.59488 0.44780484 0.56406173 0.21718051 0.56217227 -185.59488 0 899600 -185.5949 -185.5949 0.039665096 -0.035234727 -0.0024153668 0.15664538 -185.5949 0 899700 -185.5949 -185.5949 -0.034098668 0.10477332 -0.23130825 0.024238925 -185.5949 0 899800 -185.5949 -185.5949 0.0024424559 0.0029751698 0.0054376104 -0.0010854124 -185.5949 0 899811 -185.5949 -185.5949 -0.00011907148 0.00093021497 -0.00074747269 -0.00053995673 -185.5949 0 Loop time of 5.79636 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.593754299 -185.594900006 -185.594900006 Force two-norm initial, final = 0.386652 7.50474e-06 Force max component initial, final = 0.32167 3.8782e-06 Final line search alpha, max atom move = 1 3.8782e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6843 | 4.6843 | 4.6843 | 0.0 | 80.81 Neigh | 0.46583 | 0.46583 | 0.46583 | 0.0 | 8.04 Comm | 0.24122 | 0.24122 | 0.24122 | 0.0 | 4.16 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.01 Other | | 0.404 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 119 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 : 899811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899811 -185.62756 -185.62756 -6.9553409 -22.835195 53.418366 -51.449194 -185.62756 0 899900 -185.6281 -185.6281 0.33475289 0.97729298 -0.026374403 0.05334008 -185.6281 0 900000 -185.62811 -185.62811 -0.0015220978 -0.053839276 0.020328704 0.028944279 -185.62811 0 900100 -185.62811 -185.62811 -0.00097674403 0.001066549 -0.023723267 0.019726486 -185.62811 0 900200 -185.62811 -185.62811 0.0018034017 0.0016522164 0.0017871759 0.0019708128 -185.62811 0 900300 -185.62811 -185.62811 6.13562e-06 -1.1389095e-07 -0.00015609718 0.00017461793 -185.62811 0 900366 -185.62811 -185.62811 9.2173167e-08 -9.0785774e-07 -1.4063275e-06 2.5907047e-06 -185.62811 0 Loop time of 7.34967 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.627556236 -185.628111671 -185.628111671 Force two-norm initial, final = 0.326588 1.57625e-08 Force max component initial, final = 0.222702 1.08025e-08 Final line search alpha, max atom move = 1 1.08025e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.421 | 6.421 | 6.421 | 0.0 | 87.36 Neigh | 0.17901 | 0.17901 | 0.17901 | 0.0 | 2.44 Comm | 0.22934 | 0.22934 | 0.22934 | 0.0 | 3.12 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.02 Other | | 0.519 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900366 -185.64536 -185.64536 -5.7942396 -38.85753 50.617259 -29.142448 -185.64536 0 900400 -185.64556 -185.64556 -0.29193836 -0.6826954 0.16861181 -0.36173148 -185.64556 0 900500 -185.64557 -185.64557 -0.0064217683 -0.032210727 -0.086675695 0.099621117 -185.64557 0 900600 -185.64557 -185.64557 0.026549858 0.038243609 0.050787278 -0.0093813143 -185.64557 0 900700 -185.64557 -185.64557 0.00067133998 0.0034663275 0.0026577253 -0.0041100329 -185.64557 0 900800 -185.64557 -185.64557 0.023982951 0.002504227 0.06470025 0.0047443763 -185.64557 0 900900 -185.64557 -185.64557 0.0063962331 0.001839106 0.01465427 0.002695323 -185.64557 0 901000 -185.64557 -185.64557 0.0013045671 0.0011156767 0.0018901002 0.00090792445 -185.64557 0 901100 -185.64557 -185.64557 -1.3941377e-05 0.00089430151 0.00074638024 -0.0016825059 -185.64557 0 901121 -185.64557 -185.64557 4.7114174e-07 0.00014071276 0.00012096048 -0.00026025982 -185.64557 0 Loop time of 9.73189 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.64535774 -185.645574381 -185.645574381 Force two-norm initial, final = 0.293478 1.50084e-06 Force max component initial, final = 0.211011 1.08505e-06 Final line search alpha, max atom move = 1 1.08505e-06 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5189 | 8.5189 | 8.5189 | 0.0 | 87.54 Neigh | 0.33085 | 0.33085 | 0.33085 | 0.0 | 3.40 Comm | 0.23746 | 0.23746 | 0.23746 | 0.0 | 2.44 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.02 Other | | 0.6428 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 48 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 : 901121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901121 -185.64849 -185.64849 -5.0622195 -58.823052 52.541695 -8.9053017 -185.64849 0 901200 -185.64858 -185.64858 0.098629469 0.059816255 0.20629312 0.029779026 -185.64858 0 901300 -185.64858 -185.64858 0.034055218 0.079663634 0.025226332 -0.0027243127 -185.64858 0 901400 -185.64858 -185.64858 0.0025924046 0.0031270666 -0.0010305784 0.0056807257 -185.64858 0 901500 -185.64858 -185.64858 -0.0025234217 -0.0021918191 -0.0024648532 -0.0029135927 -185.64858 0 901508 -185.64858 -185.64858 -0.00041932152 -0.0023543241 -0.00065874972 0.0017551093 -185.64858 0 Loop time of 4.91801 on 1 procs for 387 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.648486566 -185.648582754 -185.648582754 Force two-norm initial, final = 0.330938 1.26403e-05 Force max component initial, final = 0.245207 9.81729e-06 Final line search alpha, max atom move = 1 9.81729e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2369 | 4.2369 | 4.2369 | 0.0 | 86.15 Neigh | 0.088341 | 0.088341 | 0.088341 | 0.0 | 1.80 Comm | 0.16742 | 0.16742 | 0.16742 | 0.0 | 3.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.017036 | 0.017036 | 0.017036 | 0.0 | 0.35 Other | | 0.4081 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901508 -185.63962 -185.63962 -1.1129477 -66.848894 52.346685 11.163365 -185.63962 0 901600 -185.63975 -185.63975 -0.16857279 -0.52698857 -0.29411705 0.31538726 -185.63975 0 901700 -185.63975 -185.63975 -0.31837896 -0.21811937 -0.41426589 -0.32275161 -185.63975 0 901800 -185.63975 -185.63975 -0.015915029 -0.039219103 0.30625467 -0.31478065 -185.63975 0 901900 -185.63975 -185.63975 -0.2215387 -0.22119411 -0.43113378 -0.012288221 -185.63975 0 902000 -185.63976 -185.63976 0.046935094 0.027390339 0.069060863 0.044354082 -185.63976 0 902065 -185.63976 -185.63976 0.0015689304 0.0020223292 0.0052819888 -0.0025975268 -185.63976 0 Loop time of 7.04233 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.639619559 -185.639755117 -185.639755117 Force two-norm initial, final = 0.357193 2.83945e-05 Force max component initial, final = 0.278652 2.20094e-05 Final line search alpha, max atom move = 1 2.20094e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2973 | 6.2973 | 6.2973 | 0.0 | 89.42 Neigh | 0.12741 | 0.12741 | 0.12741 | 0.0 | 1.81 Comm | 0.16765 | 0.16765 | 0.16765 | 0.0 | 2.38 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.02 Other | | 0.4487 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 902065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902065 -185.62207 -185.62207 9.9913305 -59.560059 55.633988 33.900063 -185.62207 0 902100 -185.62233 -185.62233 4.4277752 7.3857894 7.0507668 -1.1532304 -185.62233 0 902200 -185.62234 -185.62234 0.0044039808 0.06857772 -0.012346899 -0.043018879 -185.62234 0 902300 -185.62234 -185.62234 -0.031121801 -0.017847944 -0.050950668 -0.024566792 -185.62234 0 902400 -185.62234 -185.62234 -0.0028441712 0.0019178077 -0.0073978405 -0.0030524809 -185.62234 0 902500 -185.62234 -185.62234 -0.0019511753 -0.00022712683 -0.0035294661 -0.0020969329 -185.62234 0 902598 -185.62234 -185.62234 -2.6381912e-05 -3.2086235e-05 -4.2588681e-05 -4.4708211e-06 -185.62234 0 Loop time of 6.8814 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.622069809 -185.622341865 -185.622341865 Force two-norm initial, final = 0.368828 2.57436e-07 Force max component initial, final = 0.248267 1.7748e-07 Final line search alpha, max atom move = 1 1.7748e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0022 | 6.0022 | 6.0022 | 0.0 | 87.22 Neigh | 0.15882 | 0.15882 | 0.15882 | 0.0 | 2.31 Comm | 0.12376 | 0.12376 | 0.12376 | 0.0 | 1.80 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.02 Other | | 0.5953 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 902598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902598 -185.59955 -185.59955 11.829517 -57.702761 50.818697 42.372615 -185.59955 0 902600 -185.59965 -185.59965 0.45220986 8.5961776 -0.44925803 -6.79029 -185.59965 0 902700 -185.5999 -185.5999 0.57426496 0.034180597 -2.2616827 3.950297 -185.5999 0 902800 -185.59991 -185.59991 0.097921419 -0.042271456 0.10875173 0.22728398 -185.59991 0 902900 -185.59991 -185.59991 0.0057013682 0.0070680197 0.040039447 -0.030003362 -185.59991 0 903000 -185.59991 -185.59991 -0.002622324 0.086592533 0.0085884452 -0.10304795 -185.59991 0 903100 -185.59991 -185.59991 0.0097312274 0.029707313 0.00011826891 -0.0006318999 -185.59991 0 903200 -185.59991 -185.59991 -0.0021347604 -0.0077173867 -0.013304067 0.014617172 -185.59991 0 903300 -185.59991 -185.59991 0.0015609226 0.0015752821 0.0012322089 0.0018752768 -185.59991 0 903400 -185.59991 -185.59991 0.00050556705 -0.00092926013 -0.00035682205 0.0028027833 -185.59991 0 903440 -185.59991 -185.59991 0.00013621263 0.0026931498 -0.0022168012 -6.771069e-05 -185.59991 0 Loop time of 11.0407 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.599549468 -185.599906138 -185.599906138 Force two-norm initial, final = 0.367373 1.46457e-05 Force max component initial, final = 0.240545 1.12321e-05 Final line search alpha, max atom move = 1 1.12321e-05 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8725 | 9.8725 | 9.8725 | 0.0 | 89.42 Neigh | 0.28319 | 0.28319 | 0.28319 | 0.0 | 2.56 Comm | 0.26562 | 0.26562 | 0.26562 | 0.0 | 2.41 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.02 Other | | 0.6174 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 903440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903440 -185.57548 -185.57548 8.4918957 -54.03366 38.644127 40.86522 -185.57548 0 903500 -185.5758 -185.5758 0.27733877 0.46106496 0.017724961 0.35322637 -185.5758 0 903600 -185.57581 -185.57581 -0.15484284 -0.2202804 -0.33628447 0.092036358 -185.57581 0 903700 -185.57581 -185.57581 -0.0071342731 -0.011300122 0.034702352 -0.044805049 -185.57581 0 903800 -185.57581 -185.57581 0.0011984706 0.0014850484 0.0038755009 -0.0017651374 -185.57581 0 903900 -185.57581 -185.57581 9.9380244e-06 7.8352561e-06 9.8789646e-06 1.2099853e-05 -185.57581 0 904000 -185.57581 -185.57581 1.5191182e-06 -5.6161229e-06 8.2655445e-06 1.9079328e-06 -185.57581 0 904100 -185.57581 -185.57581 9.6906993e-08 2.1082717e-07 1.0856892e-07 -2.8675113e-08 -185.57581 0 904178 -185.57581 -185.57581 3.1336161e-10 1.2014609e-09 1.2244463e-09 -1.4858223e-09 -185.57581 0 Loop time of 9.56123 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.575479776 -185.575812379 -185.575812379 Force two-norm initial, final = 0.326813 1.08121e-11 Force max component initial, final = 0.225272 6.19397e-12 Final line search alpha, max atom move = 1 6.19397e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4293 | 8.4293 | 8.4293 | 0.0 | 88.16 Neigh | 0.27367 | 0.27367 | 0.27367 | 0.0 | 2.86 Comm | 0.22147 | 0.22147 | 0.22147 | 0.0 | 2.32 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.02 Other | | 0.6349 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 904178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904178 -185.55265 -185.55265 8.285739 -45.789127 32.183581 38.462763 -185.55265 0 904200 -185.55289 -185.55289 -0.58366073 -0.55825505 -0.37642079 -0.81630636 -185.55289 0 904300 -185.55293 -185.55293 -0.10345194 0.017660384 -0.15340619 -0.17461003 -185.55293 0 904400 -185.55293 -185.55293 0.15529223 0.030655403 0.057645807 0.37757549 -185.55293 0 904500 -185.55293 -185.55293 -0.01927491 0.014760961 -0.015123912 -0.05746178 -185.55293 0 904600 -185.55293 -185.55293 -0.00070399508 0.00322123 -0.0062925381 0.0009593228 -185.55293 0 904700 -185.55293 -185.55293 0.0021544877 0.006572861 -0.0025705968 0.002461199 -185.55293 0 904800 -185.55293 -185.55293 0.0026919856 0.0036065861 0.0010545737 0.0034147969 -185.55293 0 904894 -185.55293 -185.55293 0.0012528241 0.0010319908 0.0010841811 0.0016423005 -185.55293 0 Loop time of 9.23465 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.552654247 -185.55293144 -185.55293144 Force two-norm initial, final = 0.284767 9.29518e-06 Force max component initial, final = 0.190914 6.84686e-06 Final line search alpha, max atom move = 1 6.84686e-06 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2693 | 8.2693 | 8.2693 | 0.0 | 89.55 Neigh | 0.18974 | 0.18974 | 0.18974 | 0.0 | 2.05 Comm | 0.096683 | 0.096683 | 0.096683 | 0.0 | 1.05 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.02194 | 0.02194 | 0.02194 | 0.0 | 0.24 Other | | 0.6567 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 51 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 : 904894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904894 -185.53474 -185.53474 6.4340669 -34.889695 22.884591 31.307304 -185.53474 0 904900 -185.53486 -185.53486 -1.3061042 11.446987 -3.5149278 -11.850372 -185.53486 0 905000 -185.53491 -185.53491 1.5448316 1.4130077 1.404897 1.8165902 -185.53491 0 905100 -185.53492 -185.53492 -0.073455771 0.34851609 -0.33078025 -0.23810315 -185.53492 0 905200 -185.53492 -185.53492 0.021281644 -0.067314349 0.103255 0.027904279 -185.53492 0 905300 -185.53492 -185.53492 -0.00014517975 -0.0014150688 0.00076547786 0.00021405169 -185.53492 0 905345 -185.53492 -185.53492 -0.00012541738 -0.00043344114 0.00013077542 -7.3586414e-05 -185.53492 0 Loop time of 6.28387 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.534744391 -185.534920392 -185.534920392 Force two-norm initial, final = 0.218871 4.00277e-06 Force max component initial, final = 0.14548 1.80777e-06 Final line search alpha, max atom move = 1 1.80777e-06 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6502 | 4.6502 | 4.6502 | 0.0 | 74.00 Neigh | 0.7667 | 0.7667 | 0.7667 | 0.0 | 12.20 Comm | 0.37443 | 0.37443 | 0.37443 | 0.0 | 5.96 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.01 Other | | 0.4915 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 905345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905345 -185.52386 -185.52386 7.7509892 -11.443415 13.032133 21.66425 -185.52386 0 905400 -185.52393 -185.52393 -0.51597586 -2.4378369 -0.55141912 1.4413284 -185.52393 0 905500 -185.52394 -185.52394 0.20429796 0.29960119 0.27983028 0.033462395 -185.52394 0 905600 -185.52394 -185.52394 -0.0036463911 -0.025771927 -0.0098946164 0.02472737 -185.52394 0 905700 -185.52394 -185.52394 0.0001476744 0.00013190464 0.00017130671 0.00013981185 -185.52394 0 905800 -185.52394 -185.52394 7.7685521e-07 5.6727109e-06 1.061042e-05 -1.3952566e-05 -185.52394 0 905832 -185.52394 -185.52394 -2.3511308e-08 -2.3668729e-07 2.1640359e-07 -5.0250218e-08 -185.52394 0 Loop time of 6.52839 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.523863851 -185.523942093 -185.523942093 Force two-norm initial, final = 0.116942 6.96339e-09 Force max component initial, final = 0.0903387 1.30042e-09 Final line search alpha, max atom move = 0.5 6.5021e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5519 | 5.5519 | 5.5519 | 0.0 | 85.04 Neigh | 0.37846 | 0.37846 | 0.37846 | 0.0 | 5.80 Comm | 0.13653 | 0.13653 | 0.13653 | 0.0 | 2.09 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.02 Other | | 0.4602 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 905832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905832 -185.52056 -185.52056 0.87898383 -9.0298369 3.3614045 8.3053839 -185.52056 0 905900 -185.52057 -185.52057 0.012712871 0.038880649 0.022162414 -0.02290445 -185.52057 0 906000 -185.52057 -185.52057 0.0076201465 -0.0037182538 0.00017799556 0.026400698 -185.52057 0 906100 -185.52057 -185.52057 0.025110595 -0.0016192767 0.033620023 0.043331039 -185.52057 0 906200 -185.52057 -185.52057 1.9933095e-05 0.00016260488 -5.647418e-05 -4.633142e-05 -185.52057 0 906242 -185.52057 -185.52057 7.1745504e-05 -2.0391554e-05 2.4362557e-05 0.00021126551 -185.52057 0 Loop time of 5.18366 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.520558564 -185.520571331 -185.520571331 Force two-norm initial, final = 0.0534597 9.14887e-07 Force max component initial, final = 0.0376564 8.81e-07 Final line search alpha, max atom move = 1 8.81e-07 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6392 | 4.6392 | 4.6392 | 0.0 | 89.50 Neigh | 0.0091302 | 0.0091302 | 0.0091302 | 0.0 | 0.18 Comm | 0.15203 | 0.15203 | 0.15203 | 0.0 | 2.93 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.02 Other | | 0.3824 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906242 -185.52417 -185.52417 -7.4893133 -0.22002959 -4.3525208 -17.89539 -185.52417 0 906300 -185.5242 -185.5242 -1.5620443 0.1411844 -1.5466734 -3.2806441 -185.5242 0 906400 -185.5242 -185.5242 0.083735803 0.12507295 1.0256626 -0.8995281 -185.5242 0 906500 -185.5242 -185.5242 0.074385535 0.017027438 0.055634349 0.15049482 -185.5242 0 906600 -185.52421 -185.52421 0.061606972 0.042408692 0.01376945 0.12864277 -185.52421 0 906700 -185.52421 -185.52421 0.031658447 0.028949413 0.025601845 0.040424083 -185.52421 0 906800 -185.52421 -185.52421 6.4619111e-05 -0.0005373094 0.00050743843 0.0002237283 -185.52421 0 906900 -185.52421 -185.52421 2.0563899e-05 7.252016e-06 0.00011756449 -6.3124809e-05 -185.52421 0 906975 -185.52421 -185.52421 -6.3219804e-08 -1.7036124e-07 -1.0464918e-07 8.5351013e-08 -185.52421 0 Loop time of 9.42079 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.524165474 -185.524205368 -185.524205368 Force two-norm initial, final = 0.0771465 2.62797e-09 Force max component initial, final = 0.0746284 7.10402e-10 Final line search alpha, max atom move = 0.5 3.55201e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2778 | 8.2778 | 8.2778 | 0.0 | 87.87 Neigh | 0.27508 | 0.27508 | 0.27508 | 0.0 | 2.92 Comm | 0.2973 | 0.2973 | 0.2973 | 0.0 | 3.16 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 0.02 Other | | 0.5688 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 50 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 : 906975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906975 -185.53452 -185.53452 -5.6210303 13.683902 -13.939523 -16.60747 -185.53452 0 907000 -185.53458 -185.53458 1.0838267 2.7957576 0.068782591 0.38693987 -185.53458 0 907100 -185.53458 -185.53458 -0.23733415 0.094341848 -0.63786477 -0.16847954 -185.53458 0 907200 -185.53458 -185.53458 0.1710244 0.070004871 0.26029162 0.1827767 -185.53458 0 907300 -185.53458 -185.53458 -0.11094739 0.066507643 -0.09575709 -0.30359271 -185.53458 0 907400 -185.53458 -185.53458 0.0011801742 -0.0027714153 0.00067016416 0.0056417738 -185.53458 0 907500 -185.53458 -185.53458 -0.0001523811 -0.00011401427 -0.00016355961 -0.00017956943 -185.53458 0 907600 -185.53458 -185.53458 -6.914603e-06 -4.2884562e-05 8.7809576e-06 1.3359796e-05 -185.53458 0 907691 -185.53458 -185.53458 4.8292477e-09 3.2989693e-07 1.6239383e-07 -4.7780302e-07 -185.53458 0 Loop time of 9.09012 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.534524827 -185.534583014 -185.534583014 Force two-norm initial, final = 0.107909 9.27135e-09 Force max component initial, final = 0.069253 2.46417e-09 Final line search alpha, max atom move = 0.5 1.23208e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0607 | 8.0607 | 8.0607 | 0.0 | 88.68 Neigh | 0.056531 | 0.056531 | 0.056531 | 0.0 | 0.62 Comm | 0.17655 | 0.17655 | 0.17655 | 0.0 | 1.94 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.02188 | 0.02188 | 0.02188 | 0.0 | 0.24 Other | | 0.7742 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 907691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907691 -185.55107 -185.55107 -9.7628131 21.171591 -22.794985 -27.665045 -185.55107 0 907700 -185.55117 -185.55117 -4.1194158 -5.2751409 3.747698 -10.830805 -185.55117 0 907800 -185.55124 -185.55124 0.076237777 0.17076561 0.25573086 -0.19778313 -185.55124 0 907900 -185.55124 -185.55124 -0.34862864 -0.839675 -0.14902421 -0.057186706 -185.55124 0 908000 -185.55124 -185.55124 -0.076050062 -0.078259972 -0.064745246 -0.085144966 -185.55124 0 908100 -185.55125 -185.55125 -0.51081726 -0.51500854 -0.54183829 -0.47560496 -185.55125 0 908200 -185.55125 -185.55125 -0.031719764 0.0049257293 0.014423635 -0.11450866 -185.55125 0 908300 -185.55125 -185.55125 0.026717795 -0.055206549 0.035578096 0.099781839 -185.55125 0 908400 -185.55125 -185.55125 -0.050998469 -0.061451392 -0.081256672 -0.010287344 -185.55125 0 908500 -185.55125 -185.55125 -0.042226924 -0.024482629 -0.03815273 -0.064045413 -185.55125 0 908600 -185.55125 -185.55125 0.012729016 -0.0057593476 0.018136773 0.025809623 -185.55125 0 908700 -185.55125 -185.55125 -0.011464674 -0.027580114 0.0043676881 -0.011181598 -185.55125 0 908800 -185.55125 -185.55125 0.002846276 0.014099924 0.0027896855 -0.0083507811 -185.55125 0 908900 -185.55125 -185.55125 0.0018711706 -0.013858064 0.011538112 0.0079334636 -185.55125 0 909000 -185.55125 -185.55125 0.00029321809 0.0017145671 -0.00028498231 -0.00054993052 -185.55125 0 909100 -185.55125 -185.55125 0.00011489718 0.00025986066 2.5322539e-05 5.9508346e-05 -185.55125 0 909200 -185.55125 -185.55125 -0.00024383214 -0.00025637693 -0.00029858808 -0.00017653141 -185.55125 0 909300 -185.55125 -185.55125 -0.00025351591 -0.00020232027 -0.00025660306 -0.00030162441 -185.55125 0 909400 -185.55125 -185.55125 -9.4507104e-05 -3.3586966e-05 -7.0427698e-05 -0.00017950665 -185.55125 0 909500 -185.55125 -185.55125 1.7104591e-07 9.2026203e-08 1.088752e-07 3.1223631e-07 -185.55125 0 909515 -185.55125 -185.55125 -8.4611286e-09 7.4737518e-08 -3.9911324e-07 2.9899234e-07 -185.55125 0 Loop time of 23.1818 on 1 procs for 1824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.551068021 -185.551245978 -185.551245978 Force two-norm initial, final = 0.175169 2.90986e-09 Force max component initial, final = 0.115357 1.66426e-09 Final line search alpha, max atom move = 0.5 8.32129e-10 Iterations, force evaluations = 1824 3647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.606 | 20.606 | 20.606 | 0.0 | 88.89 Neigh | 0.47593 | 0.47593 | 0.47593 | 0.0 | 2.05 Comm | 0.58586 | 0.58586 | 0.58586 | 0.0 | 2.53 Output | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.00 Modify | 0.0037489 | 0.0037489 | 0.0037489 | 0.0 | 0.02 Other | | 1.509 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 909515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909515 -185.57294 -185.57294 0.46250392 52.384612 -30.544739 -20.452361 -185.57294 0 909600 -185.57314 -185.57314 0.99871405 2.5707325 -0.79097193 1.2163816 -185.57314 0 909700 -185.57314 -185.57314 0.11979458 0.13032229 0.00077974019 0.2282817 -185.57314 0 909800 -185.57314 -185.57314 0.26289455 0.4098857 0.15869641 0.22010154 -185.57314 0 909900 -185.57314 -185.57314 0.0045450549 0.013331877 0.0085753776 -0.0082720903 -185.57314 0 909905 -185.57314 -185.57314 0.0036759294 0.0031331902 -0.0011581696 0.0090527676 -185.57314 0 Loop time of 5.03717 on 1 procs for 390 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.572939369 -185.573142833 -185.573142833 Force two-norm initial, final = 0.268193 5.79961e-05 Force max component initial, final = 0.218414 3.77482e-05 Final line search alpha, max atom move = 1 3.77482e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5467 | 4.5467 | 4.5467 | 0.0 | 90.26 Neigh | 0.14143 | 0.14143 | 0.14143 | 0.0 | 2.81 Comm | 0.099475 | 0.099475 | 0.099475 | 0.0 | 1.97 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.02 Other | | 0.2487 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 909905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909905 -185.59713 -185.59713 -2.3465888 54.817874 -36.702344 -25.155296 -185.59713 0 910000 -185.5974 -185.5974 -0.9209844 -1.3074617 -0.6399697 -0.81552183 -185.5974 0 910100 -185.5974 -185.5974 -0.13844536 -0.1763532 -0.51647412 0.27749124 -185.5974 0 910200 -185.5974 -185.5974 -0.0075393338 -0.004906387 -0.013379577 -0.004332038 -185.5974 0 910300 -185.5974 -185.5974 0.0010816248 0.0019974866 0.0019737487 -0.00072636081 -185.5974 0 910400 -185.5974 -185.5974 0.00012329778 0.0001195725 0.00011727875 0.0001330421 -185.5974 0 910500 -185.5974 -185.5974 6.4905184e-06 -2.2803129e-05 -1.3497456e-05 5.5772141e-05 -185.5974 0 910572 -185.5974 -185.5974 5.4600761e-05 2.8220431e-05 3.7317852e-05 9.8264001e-05 -185.5974 0 Loop time of 8.60955 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.597134009 -185.597401331 -185.597401331 Force two-norm initial, final = 0.295961 4.78834e-07 Force max component initial, final = 0.228559 4.09739e-07 Final line search alpha, max atom move = 1 4.09739e-07 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4722 | 7.4722 | 7.4722 | 0.0 | 86.79 Neigh | 0.19105 | 0.19105 | 0.19105 | 0.0 | 2.22 Comm | 0.21743 | 0.21743 | 0.21743 | 0.0 | 2.53 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.02178 | 0.02178 | 0.02178 | 0.0 | 0.25 Other | | 0.7069 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 910572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910572 -185.62047 -185.62047 -1.9280034 61.43414 -43.088046 -24.130104 -185.62047 0 910600 -185.62073 -185.62073 0.81697313 -4.9323176 0.24257612 7.1406608 -185.62073 0 910700 -185.62074 -185.62074 0.25793209 1.1745237 -1.3168931 0.91616573 -185.62074 0 910800 -185.62074 -185.62074 -0.12045611 -0.073124822 -0.51753194 0.22928844 -185.62074 0 910900 -185.62074 -185.62074 0.069274443 -0.055870557 0.45339768 -0.18970379 -185.62074 0 911000 -185.62074 -185.62074 -0.023569613 -0.023449776 -0.068598769 0.021339706 -185.62074 0 911100 -185.62074 -185.62074 -0.0071418014 -0.019282733 0.022226605 -0.024369276 -185.62074 0 911200 -185.62074 -185.62074 -0.0004191741 0.0076346512 -0.0036451344 -0.0052470391 -185.62074 0 911278 -185.62074 -185.62074 -2.11631e-06 -4.7069925e-06 -7.0889759e-07 -9.3303986e-07 -185.62074 0 Loop time of 9.12832 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.620473227 -185.620743911 -185.620743911 Force two-norm initial, final = 0.329971 9.75432e-07 Force max component initial, final = 0.25614 2.69975e-07 Final line search alpha, max atom move = 0.5 1.34987e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1207 | 8.1207 | 8.1207 | 0.0 | 88.96 Neigh | 0.15252 | 0.15252 | 0.15252 | 0.0 | 1.67 Comm | 0.15827 | 0.15827 | 0.15827 | 0.0 | 1.73 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.01776 | 0.01776 | 0.01776 | 0.0 | 0.19 Other | | 0.6788 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911278 -185.63959 -185.63959 -6.5063843 60.063777 -48.311991 -31.270939 -185.63959 0 911300 -185.63982 -185.63982 0.57614208 0.59423161 0.65219661 0.48199802 -185.63982 0 911400 -185.63984 -185.63984 0.063925628 0.11241243 0.061811613 0.017552841 -185.63984 0 911500 -185.63985 -185.63985 0.043021944 -0.15536488 0.20819157 0.076239145 -185.63985 0 911600 -185.63985 -185.63985 -0.020721418 -0.02025726 -0.032975566 -0.0089314301 -185.63985 0 911700 -185.63985 -185.63985 -6.6871922e-06 7.5178005e-05 -8.9701617e-05 -5.5379651e-06 -185.63985 0 911800 -185.63985 -185.63985 -2.3236288e-09 -5.2809327e-09 5.3615031e-09 -7.0514569e-09 -185.63985 0 911875 -185.63985 -185.63985 5.0182521e-09 7.5503496e-08 -2.4516016e-09 -5.7997138e-08 -185.63985 0 Loop time of 7.86878 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.63959312 -185.639845745 -185.639845745 Force two-norm initial, final = 0.347742 3.99035e-10 Force max component initial, final = 0.250421 3.14656e-10 Final line search alpha, max atom move = 1 3.14656e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8202 | 6.8202 | 6.8202 | 0.0 | 86.67 Neigh | 0.41278 | 0.41278 | 0.41278 | 0.0 | 5.25 Comm | 0.22773 | 0.22773 | 0.22773 | 0.0 | 2.89 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.02 Other | | 0.4066 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 87 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 : 911875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911875 -185.65066 -185.65066 -3.6512143 58.668654 -51.525063 -18.097234 -185.65066 0 911900 -185.65079 -185.65079 0.1256749 0.38566776 -0.17348151 0.16483846 -185.65079 0 912000 -185.6508 -185.6508 0.10943488 0.28756425 0.20806097 -0.16732058 -185.6508 0 912100 -185.6508 -185.6508 0.22881295 0.15582122 0.37549569 0.15512195 -185.6508 0 912200 -185.6508 -185.6508 0.18841401 0.050186274 0.35929895 0.1557568 -185.6508 0 912300 -185.6508 -185.6508 -0.016143444 -0.018242986 0.061921498 -0.092108844 -185.6508 0 912400 -185.6508 -185.6508 -0.024991416 -0.055911503 0.00040898578 -0.01947173 -185.6508 0 912500 -185.6508 -185.6508 -0.0023821128 -0.0018542131 -0.0020781814 -0.0032139439 -185.6508 0 912600 -185.6508 -185.6508 0.0062544485 -0.0030328968 0.0028931969 0.018903045 -185.6508 0 912700 -185.6508 -185.6508 -4.8558327e-06 -2.1206685e-05 -2.7882068e-05 3.4521254e-05 -185.6508 0 912800 -185.6508 -185.6508 -1.3991801e-10 -1.4261238e-08 1.7926836e-08 -4.0853526e-09 -185.6508 0 912900 -185.6508 -185.6508 -2.4639048e-08 -7.954478e-08 -2.6286226e-08 3.1913861e-08 -185.6508 0 912966 -185.6508 -185.6508 -1.4313508e-09 -1.7495877e-10 -8.6089843e-09 4.4898905e-09 -185.6508 0 Loop time of 13.6897 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.650655478 -185.650800355 -185.650800355 Force two-norm initial, final = 0.334503 4.15513e-11 Force max component initial, final = 0.244591 3.59019e-11 Final line search alpha, max atom move = 1 3.59019e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.411 | 12.411 | 12.411 | 0.0 | 90.66 Neigh | 0.051514 | 0.051514 | 0.051514 | 0.0 | 0.38 Comm | 0.38668 | 0.38668 | 0.38668 | 0.0 | 2.82 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0022347 | 0.0022347 | 0.0022347 | 0.0 | 0.02 Other | | 0.8376 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912966 -185.65011 -185.65011 0.30740032 52.813761 -52.800729 0.90916946 -185.65011 0 913000 -185.65019 -185.65019 -0.29424448 -0.14055722 -0.76043349 0.018257284 -185.65019 0 913100 -185.65019 -185.65019 -0.24650136 -0.38584261 -0.35681603 0.0031545593 -185.65019 0 913200 -185.65019 -185.65019 -0.099556073 0.024453467 -0.21127305 -0.11184864 -185.65019 0 913300 -185.6502 -185.6502 -0.1008856 -0.16439671 -0.1097097 -0.02855038 -185.6502 0 913400 -185.6502 -185.6502 0.025082846 0.0055374841 0.057687913 0.012023141 -185.6502 0 913461 -185.6502 -185.6502 0.0006653595 -0.0055373799 0.00028925084 0.0072442076 -185.6502 0 Loop time of 6.2263 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.650113143 -185.650195267 -185.650195267 Force two-norm initial, final = 0.311402 3.92085e-05 Force max component initial, final = 0.220175 3.02003e-05 Final line search alpha, max atom move = 1 3.02003e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.543 | 5.543 | 5.543 | 0.0 | 89.03 Neigh | 0.024872 | 0.024872 | 0.024872 | 0.0 | 0.40 Comm | 0.18049 | 0.18049 | 0.18049 | 0.0 | 2.90 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.02 Other | | 0.4767 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 913461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913461 -185.63519 -185.63519 5.1628394 42.701259 -52.007795 24.795053 -185.63519 0 913500 -185.63535 -185.63535 -2.9394442 -2.6994908 -0.96385991 -5.154982 -185.63535 0 913600 -185.63536 -185.63536 -0.12651042 -0.31849453 0.74856467 -0.80960142 -185.63536 0 913700 -185.63536 -185.63536 -0.0034309583 -0.012832308 -0.0092341276 0.011773561 -185.63536 0 913800 -185.63536 -185.63536 -0.0025327423 -0.00094969594 -0.00333297 -0.0033155611 -185.63536 0 913900 -185.63536 -185.63536 -2.6632117e-06 -9.4405944e-06 -1.923155e-06 3.3741143e-06 -185.63536 0 913994 -185.63536 -185.63536 -5.5799352e-06 -1.3009995e-05 2.2966115e-06 -6.0264217e-06 -185.63536 0 Loop time of 6.92595 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 = -185.635187421 -185.635363505 -185.635363505 Force two-norm initial, final = 0.299711 6.1399e-08 Force max component initial, final = 0.216816 5.42254e-08 Final line search alpha, max atom move = 1 5.42254e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2697 | 6.2697 | 6.2697 | 0.0 | 90.53 Neigh | 0.17856 | 0.17856 | 0.17856 | 0.0 | 2.58 Comm | 0.071449 | 0.071449 | 0.071449 | 0.0 | 1.03 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.02 Other | | 0.4049 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 913994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913994 -185.6045 -185.6045 4.3923521 26.702426 -51.308356 37.782986 -185.6045 0 914000 -185.6048 -185.6048 -2.3099881 -4.8659074 -0.87521007 -1.188847 -185.6048 0 914100 -185.6049 -185.6049 -0.31703068 -0.90947225 -1.1872871 1.1456673 -185.6049 0 914200 -185.60492 -185.60492 -0.42987005 0.020073669 -0.37098502 -0.93869882 -185.60492 0 914300 -185.60493 -185.60493 0.54192138 -0.1199279 0.53437856 1.2113135 -185.60493 0 914400 -185.60493 -185.60493 0.023677662 0.043298313 -0.010786877 0.03852155 -185.60493 0 914500 -185.60493 -185.60493 0.0039970887 0.021752264 -0.020699077 0.010938079 -185.60493 0 914600 -185.60493 -185.60493 0.021576945 0.051037241 0.02012029 -0.0064266967 -185.60493 0 914633 -185.60493 -185.60493 -0.0014086241 0.00061468294 -0.004164533 -0.00067602225 -185.60493 0 Loop time of 8.78903 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.604497425 -185.604931269 -185.604931269 Force two-norm initial, final = 0.29096 2.44095e-05 Force max component initial, final = 0.213909 1.73689e-05 Final line search alpha, max atom move = 1 1.73689e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0867 | 7.0867 | 7.0867 | 0.0 | 80.63 Neigh | 0.74637 | 0.74637 | 0.74637 | 0.0 | 8.49 Comm | 0.26397 | 0.26397 | 0.26397 | 0.0 | 3.00 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.01 Other | | 0.6904 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 168 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 : 914633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914633 -185.55837 -185.55837 9.6367673 11.090023 -46.948132 64.768411 -185.55837 0 914700 -185.55929 -185.55929 1.2684156 1.6286188 1.1378305 1.0387975 -185.55929 0 914800 -185.55932 -185.55932 -0.017895303 -0.12926067 -0.13171636 0.20729112 -185.55932 0 914900 -185.55932 -185.55932 -0.019096647 0.21718138 -0.27851316 0.0040418439 -185.55932 0 915000 -185.55932 -185.55932 -0.11534427 -0.15040494 -0.045666439 -0.14996143 -185.55932 0 915074 -185.55932 -185.55932 -0.00048848545 -0.0038541296 0.002610807 -0.00022213374 -185.55932 0 Loop time of 6.06442 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.558368084 -185.55931813 -185.55931813 Force two-norm initial, final = 0.342584 2.16234e-05 Force max component initial, final = 0.270049 1.60701e-05 Final line search alpha, max atom move = 1 1.60701e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1954 | 5.1954 | 5.1954 | 0.0 | 85.67 Neigh | 0.43795 | 0.43795 | 0.43795 | 0.0 | 7.22 Comm | 0.1037 | 0.1037 | 0.1037 | 0.0 | 1.71 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.01 Other | | 0.3264 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915074 -185.49837 -185.49837 14.554549 -5.0479868 -41.516339 90.227972 -185.49837 0 915100 -185.49996 -185.49996 -1.2661036 -6.6173218 -1.9296378 4.7486487 -185.49996 0 915200 -185.50013 -185.50013 3.6172535 0.63612604 5.3260041 4.8896303 -185.50013 0 915300 -185.50016 -185.50016 0.0072919274 -0.023884318 0.010741547 0.035018553 -185.50016 0 915400 -185.50016 -185.50016 -0.13221399 -0.17319729 -0.066251508 -0.15719317 -185.50016 0 915500 -185.50016 -185.50016 -0.00092950027 -0.0067683115 0.0071848002 -0.0032049895 -185.50016 0 915575 -185.50016 -185.50016 5.0040122e-06 -7.4444505e-06 -1.8940243e-05 4.139673e-05 -185.50016 0 Loop time of 6.87622 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 = -185.498374349 -185.500164856 -185.500164856 Force two-norm initial, final = 0.422995 2.86035e-07 Force max component initial, final = 0.376233 1.72577e-07 Final line search alpha, max atom move = 1 1.72577e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.651 | 5.651 | 5.651 | 0.0 | 82.18 Neigh | 0.59732 | 0.59732 | 0.59732 | 0.0 | 8.69 Comm | 0.10778 | 0.10778 | 0.10778 | 0.0 | 1.57 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.02 Other | | 0.5188 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 134 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 : 915575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915575 -185.42834 -185.42834 20.360593 -16.298943 -33.726026 111.10675 -185.42834 0 915600 -185.43046 -185.43046 20.247642 21.714983 19.464661 19.563283 -185.43046 0 915700 -185.43066 -185.43066 1.4033383 5.2244595 2.4884368 -3.5028813 -185.43066 0 915800 -185.43068 -185.43068 0.11581486 -0.12775858 -0.088349211 0.56355238 -185.43068 0 915900 -185.43068 -185.43068 0.054302562 0.3789479 0.30637002 -0.52241023 -185.43068 0 916000 -185.43068 -185.43068 -0.025411701 0.035101174 -0.021182413 -0.090153865 -185.43068 0 916100 -185.43068 -185.43068 -0.0088523182 -0.0021763712 0.0044271888 -0.028807772 -185.43068 0 916200 -185.43068 -185.43068 -0.0028915336 -0.002610222 -0.0057068108 -0.00035756787 -185.43068 0 916300 -185.43068 -185.43068 0.00068616473 0.0035716157 0.0024435291 -0.0039566506 -185.43068 0 916354 -185.43068 -185.43068 3.5018432e-05 0.0008696932 -0.00098835582 0.00022371791 -185.43068 0 Loop time of 10.8216 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.428341915 -185.430683004 -185.430683004 Force two-norm initial, final = 0.499038 5.93374e-06 Force max component initial, final = 0.463378 4.12335e-06 Final line search alpha, max atom move = 1 4.12335e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7208 | 8.7208 | 8.7208 | 0.0 | 80.59 Neigh | 1.0226 | 1.0226 | 1.0226 | 0.0 | 9.45 Comm | 0.35696 | 0.35696 | 0.35696 | 0.0 | 3.30 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.01 Other | | 0.7193 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 226 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 : 916354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916354 -185.35193 -185.35193 24.875915 -31.182577 -28.394972 134.20529 -185.35193 0 916400 -185.35482 -185.35482 -17.060117 -22.259035 -28.85437 -0.066946342 -185.35482 0 916500 -185.35501 -185.35501 -4.7429358 -2.3430901 -0.86484353 -11.020874 -185.35501 0 916600 -185.35506 -185.35506 0.54075756 0.75126215 1.0026274 -0.13161685 -185.35506 0 916700 -185.35506 -185.35506 -0.1367676 -0.34920649 -0.366497 0.30540069 -185.35506 0 916800 -185.35506 -185.35506 -0.011585274 -0.038681265 0.0062763626 -0.0023509189 -185.35506 0 916900 -185.35506 -185.35506 -0.0029193655 -0.068619361 0.06365667 -0.0037954056 -185.35506 0 917000 -185.35506 -185.35506 0.0060674487 0.010447691 0.0096637475 -0.0019090925 -185.35506 0 917100 -185.35506 -185.35506 3.8060835e-05 0.0014783805 -0.00091084748 -0.00045335047 -185.35506 0 917158 -185.35506 -185.35506 4.7977389e-05 0.00011312453 1.6602623e-06 2.9147377e-05 -185.35506 0 Loop time of 11.6057 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 = -185.351933911 -185.355064655 -185.355064655 Force two-norm initial, final = 0.597193 8.84213e-07 Force max component initial, final = 0.559836 4.72134e-07 Final line search alpha, max atom move = 1 4.72134e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1409 | 9.1409 | 9.1409 | 0.0 | 78.76 Neigh | 1.4966 | 1.4966 | 1.4966 | 0.0 | 12.90 Comm | 0.2542 | 0.2542 | 0.2542 | 0.0 | 2.19 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.042438 | 0.042438 | 0.042438 | 0.0 | 0.37 Other | | 0.6712 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 319 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917158 -185.27382 -185.27382 36.07285 -25.429544 -17.339819 150.98791 -185.27382 0 917200 -185.27694 -185.27694 -3.0930123 14.457209 -1.3911004 -22.345146 -185.27694 0 917300 -185.27718 -185.27718 1.0156639 0.53244212 0.081379967 2.4331697 -185.27718 0 917400 -185.27726 -185.27726 2.5376988 1.3912293 1.968757 4.2531101 -185.27726 0 917500 -185.27727 -185.27727 0.462784 0.29053689 0.21689388 0.88092123 -185.27727 0 917600 -185.27727 -185.27727 -0.12848752 -0.012376074 -0.12299017 -0.25009632 -185.27727 0 917700 -185.27727 -185.27727 0.20512204 0.26788126 0.13283898 0.21464587 -185.27727 0 917800 -185.27727 -185.27727 -0.0056381088 -0.036858461 -0.071812965 0.0917571 -185.27727 0 917900 -185.27727 -185.27727 -0.010395266 -0.18381156 0.030598933 0.12202683 -185.27727 0 918000 -185.27727 -185.27727 -0.0032216239 0.0088861526 -0.041311677 0.022760653 -185.27727 0 918100 -185.27727 -185.27727 -0.00055513978 0.0013471281 -0.0010534894 -0.0019590581 -185.27727 0 918200 -185.27727 -185.27727 4.4602758e-05 3.6612341e-05 -5.7140915e-05 0.00015433685 -185.27727 0 918244 -185.27727 -185.27727 0.00018381786 0.00016937346 0.00019015724 0.00019192289 -185.27727 0 Loop time of 15.4952 on 1 procs for 1086 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.273823263 -185.277268739 -185.277268739 Force two-norm initial, final = 0.65351 1.33297e-06 Force max component initial, final = 0.630026 8.00688e-07 Final line search alpha, max atom move = 1 8.00688e-07 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.444 | 12.444 | 12.444 | 0.0 | 80.31 Neigh | 1.7285 | 1.7285 | 1.7285 | 0.0 | 11.15 Comm | 0.40461 | 0.40461 | 0.40461 | 0.0 | 2.61 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0022109 | 0.0022109 | 0.0022109 | 0.0 | 0.01 Other | | 0.9153 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 419 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918244 -185.198 -185.198 35.511493 -37.885998 -18.268575 162.68905 -185.198 0 918300 -185.2012 -185.2012 -14.862232 -15.153793 -13.643972 -15.788931 -185.2012 0 918400 -185.20137 -185.20137 -8.4978789 -4.4817849 -6.0844381 -14.927414 -185.20137 0 918500 -185.20147 -185.20147 -3.2437818 -2.6887603 -1.7817484 -5.2608368 -185.20147 0 918600 -185.20148 -185.20148 0.36207951 0.56639361 0.75933093 -0.23948603 -185.20148 0 918700 -185.20148 -185.20148 -0.056059386 -0.078930552 0.32131056 -0.41055816 -185.20148 0 918800 -185.20148 -185.20148 -0.033043775 -0.048225845 0.0012743771 -0.052179857 -185.20148 0 918900 -185.20148 -185.20148 -0.039068731 -0.036066641 -0.051745355 -0.029394197 -185.20148 0 919000 -185.20148 -185.20148 0.017815945 0.023692458 0.021083311 0.0086720662 -185.20148 0 919100 -185.20148 -185.20148 0.0010930271 0.002069271 0.0025489472 -0.001339137 -185.20148 0 919200 -185.20148 -185.20148 0.0017896119 0.0017338683 0.0019111094 0.001723858 -185.20148 0 919300 -185.20148 -185.20148 4.1810749e-06 7.253526e-05 -5.8869427e-05 -1.1226079e-06 -185.20148 0 919326 -185.20148 -185.20148 8.0357142e-06 5.1783461e-05 4.8392121e-05 -7.6068439e-05 -185.20148 0 Loop time of 15.5285 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.198000466 -185.2014841 -185.2014841 Force two-norm initial, final = 0.710848 9.88645e-07 Force max component initial, final = 0.679119 3.1748e-07 Final line search alpha, max atom move = 1 3.1748e-07 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.051 | 12.051 | 12.051 | 0.0 | 77.60 Neigh | 1.9461 | 1.9461 | 1.9461 | 0.0 | 12.53 Comm | 0.58596 | 0.58596 | 0.58596 | 0.0 | 3.77 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0022035 | 0.0022035 | 0.0022035 | 0.0 | 0.01 Other | | 0.9432 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 442 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919326 -185.19522 -185.19522 4.2255157 0.36533422 -4.6953794 17.006592 -185.19522 0 919400 -185.19526 -185.19526 0.80566046 -1.0108094 0.99819569 2.4295951 -185.19526 0 919500 -185.19528 -185.19528 -0.97833493 -2.3120024 -1.4637305 0.84072812 -185.19528 0 919600 -185.19528 -185.19528 -0.0737712 -0.18851781 -0.35932336 0.32652756 -185.19528 0 919700 -185.19528 -185.19528 0.2197675 0.57067282 0.26429752 -0.17566783 -185.19528 0 919800 -185.19528 -185.19528 -0.005925189 0.030470205 -0.017183184 -0.031062589 -185.19528 0 919900 -185.19528 -185.19528 -0.004561475 -0.0054974308 -0.0022501677 -0.0059368265 -185.19528 0 920000 -185.19528 -185.19528 -0.01433417 -0.034652793 -0.015610142 0.0072604263 -185.19528 0 920100 -185.19528 -185.19528 -0.00062309944 0.00087217938 -0.0016079432 -0.0011335345 -185.19528 0 920153 -185.19528 -185.19528 1.2316077e-05 -0.00012314793 -0.00011549591 0.00027559206 -185.19528 0 Loop time of 11.0921 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 = -185.19521702 -185.195283058 -185.195283058 Force two-norm initial, final = 0.0742636 1.35236e-06 Force max component initial, final = 0.0710194 1.15085e-06 Final line search alpha, max atom move = 1 1.15085e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0099 | 9.0099 | 9.0099 | 0.0 | 81.23 Neigh | 0.86043 | 0.86043 | 0.86043 | 0.0 | 7.76 Comm | 0.40396 | 0.40396 | 0.40396 | 0.0 | 3.64 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.022086 | 0.022086 | 0.022086 | 0.0 | 0.20 Other | | 0.7954 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 168 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 : 920153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920153 -185.12098 -185.12098 27.840937 -40.76984 -13.316837 137.60949 -185.12098 0 920200 -185.12359 -185.12359 -1.6711334 -16.214013 -10.879445 22.080058 -185.12359 0 920300 -185.12373 -185.12373 -2.3049514 -1.5729581 -1.1422161 -4.1996802 -185.12373 0 920400 -185.12377 -185.12377 -1.6005122 -0.1027595 -0.4413782 -4.2573988 -185.12377 0 920500 -185.12379 -185.12379 0.84829789 0.64457312 0.68288884 1.2174317 -185.12379 0 920600 -185.12379 -185.12379 -0.10849581 -0.16459405 -0.30214771 0.14125434 -185.12379 0 920700 -185.12379 -185.12379 -0.11895413 -0.052300886 0.13956965 -0.44413115 -185.12379 0 920800 -185.1238 -185.1238 -0.020555399 0.25502453 0.15470154 -0.47139227 -185.1238 0 920900 -185.1238 -185.1238 -0.14711494 -0.18071458 -0.073532786 -0.18709746 -185.1238 0 921000 -185.1238 -185.1238 -0.0026259456 0.0033865918 -0.0067543008 -0.0045101279 -185.1238 0 921056 -185.1238 -185.1238 0.0015680876 -0.0014173344 0.0016608773 0.00446072 -185.1238 0 Loop time of 13.5897 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.120982566 -185.123796347 -185.123796347 Force two-norm initial, final = 0.611672 2.57198e-05 Force max component initial, final = 0.57471 1.86266e-05 Final line search alpha, max atom move = 1 1.86266e-05 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.529 | 10.529 | 10.529 | 0.0 | 77.48 Neigh | 1.9262 | 1.9262 | 1.9262 | 0.0 | 14.17 Comm | 0.37662 | 0.37662 | 0.37662 | 0.0 | 2.77 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.022283 | 0.022283 | 0.022283 | 0.0 | 0.16 Other | | 0.7349 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 491 Dangerous builds = 435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921056 -185.05647 -185.05647 7.4569967 -55.766161 -19.088192 97.225343 -185.05647 0 921100 -185.05836 -185.05836 0.177041 2.2078784 -0.51207486 -1.1646805 -185.05836 0 921200 -185.05843 -185.05843 0.74320166 0.15596963 -0.43855224 2.5121876 -185.05843 0 921300 -185.05845 -185.05845 0.73902911 -0.34433057 0.16709436 2.3943235 -185.05845 0 921400 -185.05846 -185.05846 0.41188773 0.19452999 -0.036806299 1.0779395 -185.05846 0 921500 -185.05846 -185.05846 -0.083747477 -0.17747745 0.045637924 -0.1194029 -185.05846 0 921600 -185.05846 -185.05846 0.011573092 0.058115941 -0.10125137 0.077854707 -185.05846 0 921700 -185.05846 -185.05846 0.014776104 -0.024757987 -0.001639573 0.070725872 -185.05846 0 921800 -185.05846 -185.05846 -0.0075587002 0.019273908 0.015016738 -0.056966746 -185.05846 0 921900 -185.05846 -185.05846 -0.046538728 -0.091377751 -0.098532032 0.050293599 -185.05846 0 922000 -185.05846 -185.05846 0.052848514 0.037507689 0.02753461 0.093503243 -185.05846 0 922100 -185.05846 -185.05846 -0.027208699 -0.0086085829 -0.015684413 -0.057333102 -185.05846 0 922176 -185.05846 -185.05846 -0.0021050161 -0.0076614469 0.0055464143 -0.0042000155 -185.05846 0 Loop time of 15.9167 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.056466626 -185.058457958 -185.058457958 Force two-norm initial, final = 0.484163 4.63923e-05 Force max component initial, final = 0.406188 3.20213e-05 Final line search alpha, max atom move = 1 3.20213e-05 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.769 | 12.769 | 12.769 | 0.0 | 80.23 Neigh | 1.5401 | 1.5401 | 1.5401 | 0.0 | 9.68 Comm | 0.51616 | 0.51616 | 0.51616 | 0.0 | 3.24 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0023205 | 0.0023205 | 0.0023205 | 0.0 | 0.01 Other | | 1.088 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 399 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922176 -184.9999 -184.9999 4.4956284 -58.295307 -15.300164 87.082356 -184.9999 0 922200 -185.0012 -185.0012 1.6339703 -3.5653227 3.5174186 4.9498149 -185.0012 0 922300 -185.00134 -185.00134 -2.5652745 -3.0565648 2.9842753 -7.6235341 -185.00134 0 922400 -185.00138 -185.00138 1.0792821 1.2965541 2.7673604 -0.82606816 -185.00138 0 922500 -185.00139 -185.00139 0.63282222 0.71908416 0.3872635 0.79211899 -185.00139 0 922600 -185.00139 -185.00139 0.039969087 0.028881025 0.0480762 0.042950037 -185.00139 0 922700 -185.00139 -185.00139 0.014255532 0.02065148 0.0052911337 0.016823982 -185.00139 0 922800 -185.00139 -185.00139 0.0011142947 0.0013036291 -0.0046231415 0.0066623965 -185.00139 0 922900 -185.00139 -185.00139 0.00015493259 0.0044085039 -0.0032516975 -0.0006920087 -185.00139 0 923000 -185.00139 -185.00139 2.4506342e-06 -2.2442627e-05 2.9468267e-05 3.2626211e-07 -185.00139 0 923100 -185.00139 -185.00139 2.4345594e-08 5.9672532e-08 -9.1000297e-09 2.2464279e-08 -185.00139 0 923114 -185.00139 -185.00139 8.6473399e-10 -1.2620922e-09 5.5267229e-09 -1.6704288e-09 -185.00139 0 Loop time of 12.9896 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.999897623 -185.001391397 -185.001391397 Force two-norm initial, final = 0.450037 6.00105e-11 Force max component initial, final = 0.363874 2.30964e-11 Final line search alpha, max atom move = 1 2.30964e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.644 | 10.644 | 10.644 | 0.0 | 81.94 Neigh | 1.1228 | 1.1228 | 1.1228 | 0.0 | 8.64 Comm | 0.30631 | 0.30631 | 0.30631 | 0.0 | 2.36 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.042712 | 0.042712 | 0.042712 | 0.0 | 0.33 Other | | 0.8739 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 260 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923114 -184.95306 -184.95306 3.0229161 -51.579979 -8.1523374 68.801065 -184.95306 0 923200 -184.95398 -184.95398 0.029459795 0.67308896 0.10300431 -0.68771388 -184.95398 0 923300 -184.954 -184.954 0.14474242 0.077172203 0.14877399 0.20828108 -184.954 0 923400 -184.954 -184.954 -0.035224695 -0.098464456 -0.079929858 0.072720231 -184.954 0 923500 -184.954 -184.954 0.0053310029 -0.013865435 0.023455669 0.006402774 -184.954 0 923600 -184.954 -184.954 0.00023416791 -0.00092598335 0.0013380826 0.00029040446 -184.954 0 923700 -184.954 -184.954 -3.9232855e-05 0.00028534307 -0.00010821885 -0.00029482279 -184.954 0 923800 -184.954 -184.954 1.4330593e-05 -3.2130048e-06 -7.8743396e-06 5.4079123e-05 -184.954 0 923900 -184.954 -184.954 -1.3738396e-06 -3.0176883e-06 1.7980494e-07 -1.2836355e-06 -184.954 0 923919 -184.954 -184.954 1.3506861e-06 6.6255124e-07 1.0191905e-06 2.3703165e-06 -184.954 0 Loop time of 10.5118 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.953058714 -184.95399596 -184.95399596 Force two-norm initial, final = 0.367276 1.13239e-08 Force max component initial, final = 0.287536 9.90461e-09 Final line search alpha, max atom move = 1 9.90461e-09 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.267 | 9.267 | 9.267 | 0.0 | 88.16 Neigh | 0.24409 | 0.24409 | 0.24409 | 0.0 | 2.32 Comm | 0.26751 | 0.26751 | 0.26751 | 0.0 | 2.54 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.017965 | 0.017965 | 0.017965 | 0.0 | 0.17 Other | | 0.7149 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 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 : 923919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923919 -184.91621 -184.91621 9.598616 -31.008141 -6.7150756 66.519065 -184.91621 0 924000 -184.91686 -184.91686 -0.64226523 1.3477809 1.640626 -4.9152026 -184.91686 0 924100 -184.91688 -184.91688 -1.0551281 -0.92428605 -1.5864381 -0.65466014 -184.91688 0 924200 -184.91688 -184.91688 0.11011763 -0.028576564 0.030440943 0.32848852 -184.91688 0 924300 -184.91688 -184.91688 -0.034100532 0.15938032 -0.12304872 -0.1386332 -184.91688 0 924400 -184.91688 -184.91688 0.012278322 0.0041103386 0.014285353 0.018439274 -184.91688 0 924500 -184.91688 -184.91688 -0.0008447455 -0.00076828 -0.0016463707 -0.00011958583 -184.91688 0 924600 -184.91688 -184.91688 9.5313574e-07 3.9330327e-05 7.098456e-05 -0.00010745548 -184.91688 0 924700 -184.91688 -184.91688 1.3588095e-06 1.204246e-06 1.2528564e-06 1.619326e-06 -184.91688 0 924787 -184.91688 -184.91688 4.0432267e-08 2.7365423e-07 2.8514961e-07 -4.3750703e-07 -184.91688 0 Loop time of 11.4937 on 1 procs for 868 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 = -184.916211717 -184.916881989 -184.916881989 Force two-norm initial, final = 0.312802 2.5664e-09 Force max component initial, final = 0.278018 1.82841e-09 Final line search alpha, max atom move = 1 1.82841e-09 Iterations, force evaluations = 868 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.123 | 10.123 | 10.123 | 0.0 | 88.08 Neigh | 0.24507 | 0.24507 | 0.24507 | 0.0 | 2.13 Comm | 0.31308 | 0.31308 | 0.31308 | 0.0 | 2.72 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 0.02 Other | | 0.8101 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 112 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924787 -184.89085 -184.89085 5.4685319 -15.392477 -6.7382539 38.536326 -184.89085 0 924800 -184.89109 -184.89109 -2.0358789 4.0849468 -9.281798 -0.91078537 -184.89109 0 924900 -184.89115 -184.89115 -0.49959628 -0.94772981 -0.44230534 -0.10875368 -184.89115 0 925000 -184.89115 -184.89115 0.37413382 0.62261246 0.23085758 0.26893142 -184.89115 0 925100 -184.89115 -184.89115 0.022586475 0.022625873 0.033965987 0.011167565 -184.89115 0 925200 -184.89115 -184.89115 -0.032104301 -0.038542986 -0.025618101 -0.032151815 -184.89115 0 925300 -184.89115 -184.89115 -3.2029159e-06 0.0031398144 -0.0022630915 -0.00088633167 -184.89115 0 925400 -184.89115 -184.89115 5.9904845e-05 7.0018906e-05 8.0086545e-05 2.9609085e-05 -184.89115 0 925500 -184.89115 -184.89115 -1.2900704e-06 -1.8227967e-05 -2.0587499e-05 3.4945255e-05 -184.89115 0 925524 -184.89115 -184.89115 8.9693731e-08 1.8318398e-07 -3.3086022e-07 4.1675743e-07 -184.89115 0 Loop time of 9.55309 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.890851311 -184.891152679 -184.891152679 Force two-norm initial, final = 0.179507 5.44852e-08 Force max component initial, final = 0.161086 1.34939e-08 Final line search alpha, max atom move = 0.5 6.74693e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.387 | 8.387 | 8.387 | 0.0 | 87.79 Neigh | 0.2635 | 0.2635 | 0.2635 | 0.0 | 2.76 Comm | 0.22595 | 0.22595 | 0.22595 | 0.0 | 2.37 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.021884 | 0.021884 | 0.021884 | 0.0 | 0.23 Other | | 0.6545 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925524 -184.87764 -184.87764 -7.216919 -28.013018 -10.3024 16.664662 -184.87764 0 925600 -184.87771 -184.87771 -0.19794835 -0.29591184 -0.11950489 -0.17842832 -184.87771 0 925700 -184.87771 -184.87771 -0.18017017 -0.20604781 0.054288531 -0.38875123 -184.87771 0 925800 -184.87771 -184.87771 0.0037623015 -0.044855784 -0.01083448 0.066977168 -184.87771 0 925900 -184.87771 -184.87771 -0.0014265552 -0.018744388 0.01546877 -0.0010040471 -184.87771 0 926000 -184.87771 -184.87771 0.0032019683 0.0049628545 0.0046273695 1.5680744e-05 -184.87771 0 926019 -184.87771 -184.87771 -3.3328815e-07 -9.4010495e-05 -8.3176959e-05 0.00017618759 -184.87771 0 Loop time of 6.41683 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 = -184.877638444 -184.877710543 -184.877710543 Force two-norm initial, final = 0.143959 2.46714e-06 Force max component initial, final = 0.11711 7.36478e-07 Final line search alpha, max atom move = 1 7.36478e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6916 | 5.6916 | 5.6916 | 0.0 | 88.70 Neigh | 0.22697 | 0.22697 | 0.22697 | 0.0 | 3.54 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 2.22 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.02 Other | | 0.3545 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 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 : 926019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926019 -184.87665 -184.87665 -1.6435919 -2.1284892 0.10963851 -2.9119248 -184.87665 0 926100 -184.87666 -184.87666 -0.010001669 -0.016984164 -0.043176585 0.030155742 -184.87666 0 926200 -184.87666 -184.87666 -0.0098608681 0.034623493 0.071232525 -0.13543862 -184.87666 0 926300 -184.87666 -184.87666 0.011384539 0.000391933 0.0090474327 0.024714252 -184.87666 0 926400 -184.87666 -184.87666 -9.2028371e-05 0.00071564025 -0.0018705291 0.00087880373 -184.87666 0 926500 -184.87666 -184.87666 0.0007043847 0.00059407096 0.00090061005 0.00061847309 -184.87666 0 926534 -184.87666 -184.87666 0.00090304662 0.00024586793 0.00095976071 0.0015035112 -184.87666 0 Loop time of 6.46074 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 = -184.87665363 -184.876656226 -184.876656226 Force two-norm initial, final = 0.0156002 8.00037e-06 Force max component initial, final = 0.0121729 6.28519e-06 Final line search alpha, max atom move = 1 6.28519e-06 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8707 | 5.8707 | 5.8707 | 0.0 | 90.87 Neigh | 0.01782 | 0.01782 | 0.01782 | 0.0 | 0.28 Comm | 0.1604 | 0.1604 | 0.1604 | 0.0 | 2.48 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.02 Other | | 0.4106 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 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 : 926534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926534 -184.888 -184.888 12.034812 29.555926 10.294095 -3.7455871 -184.888 0 926600 -184.88804 -184.88804 -0.048068476 -0.047550933 -0.070725131 -0.025929363 -184.88804 0 926700 -184.88804 -184.88804 -0.35389303 -0.55443283 0.044806619 -0.55205289 -184.88804 0 926800 -184.88804 -184.88804 0.011560445 0.021552663 -0.025836052 0.038964724 -184.88804 0 926900 -184.88804 -184.88804 -0.025086555 -0.03916105 -0.0088275996 -0.027271017 -184.88804 0 927000 -184.88804 -184.88804 -0.0040652213 -0.0064483988 0.0017433745 -0.0074906397 -184.88804 0 927100 -184.88804 -184.88804 9.5526916e-05 -0.00024446991 -0.00014227547 0.00067332613 -184.88804 0 927200 -184.88804 -184.88804 3.1214521e-06 -1.5953851e-05 -1.1983134e-05 3.7301342e-05 -184.88804 0 927262 -184.88804 -184.88804 1.3140679e-08 -7.5225165e-08 1.1694797e-07 -2.3007736e-09 -184.88804 0 Loop time of 9.23032 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.888000213 -184.888038902 -184.888038902 Force two-norm initial, final = 0.132458 1.15178e-08 Force max component initial, final = 0.123553 2.60838e-09 Final line search alpha, max atom move = 0.5 1.30419e-09 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1747 | 8.1747 | 8.1747 | 0.0 | 88.56 Neigh | 0.18173 | 0.18173 | 0.18173 | 0.0 | 1.97 Comm | 0.16936 | 0.16936 | 0.16936 | 0.0 | 1.83 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.02 Other | | 0.7028 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 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 : 927262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927262 -184.91127 -184.91127 -6.4969862 23.190612 0.18239248 -42.863963 -184.91127 0 927300 -184.91153 -184.91153 3.7928459 7.3487356 4.1358569 -0.10605487 -184.91153 0 927400 -184.91156 -184.91156 0.046677869 -0.17456188 0.19712939 0.1174661 -184.91156 0 927500 -184.91156 -184.91156 -0.46350036 -0.4554355 -0.43952241 -0.49554316 -184.91156 0 927600 -184.91156 -184.91156 0.39338294 0.39093555 0.46246241 0.32675085 -184.91156 0 927700 -184.91156 -184.91156 -0.06057409 -0.081650098 -0.036155003 -0.063917168 -184.91156 0 927800 -184.91156 -184.91156 0.005275433 0.0012757853 0.0088195135 0.0057310002 -184.91156 0 927900 -184.91156 -184.91156 -0.0057768431 0.0094348601 -0.015827324 -0.010938065 -184.91156 0 928000 -184.91156 -184.91156 0.00021519866 0.00020437426 0.00022455033 0.0002166714 -184.91156 0 928091 -184.91156 -184.91156 -1.5050749e-08 -4.1026032e-07 1.684947e-07 1.9661337e-07 -184.91156 0 Loop time of 10.7159 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.911273023 -184.911559588 -184.911559588 Force two-norm initial, final = 0.206557 2.49324e-09 Force max component initial, final = 0.179201 1.71485e-09 Final line search alpha, max atom move = 1 1.71485e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4888 | 9.4888 | 9.4888 | 0.0 | 88.55 Neigh | 0.25738 | 0.25738 | 0.25738 | 0.0 | 2.40 Comm | 0.25038 | 0.25038 | 0.25038 | 0.0 | 2.34 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 0.02 Other | | 0.7174 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 928091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928091 -184.94589 -184.94589 -10.441777 27.842277 1.2333327 -60.400941 -184.94589 0 928100 -184.9463 -184.9463 -8.1254393 -9.9857305 2.27002 -16.660607 -184.9463 0 928200 -184.94647 -184.94647 -1.9146961 -1.6402287 -3.102699 -1.0011607 -184.94647 0 928300 -184.94648 -184.94648 -0.16029584 -0.096491094 0.0086395332 -0.39303595 -184.94648 0 928400 -184.94648 -184.94648 -0.034598749 0.0059443355 -0.20206236 0.09232178 -184.94648 0 928500 -184.94648 -184.94648 0.00071211573 0.0018945999 0.0020291219 -0.0017873746 -184.94648 0 928600 -184.94648 -184.94648 2.3812061e-05 0.0001487668 -8.5409061e-05 8.0784451e-06 -184.94648 0 928685 -184.94648 -184.94648 -4.8181355e-06 1.0696471e-05 -5.7598656e-06 -1.9391012e-05 -184.94648 0 Loop time of 8.02514 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.94589304 -184.946483814 -184.946483814 Force two-norm initial, final = 0.282411 1.63375e-07 Force max component initial, final = 0.252496 8.10662e-08 Final line search alpha, max atom move = 1 8.10662e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8377 | 6.8377 | 6.8377 | 0.0 | 85.20 Neigh | 0.48428 | 0.48428 | 0.48428 | 0.0 | 6.03 Comm | 0.21373 | 0.21373 | 0.21373 | 0.0 | 2.66 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.02 Other | | 0.4879 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 116 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928685 -184.99067 -184.99067 -15.791507 32.493871 5.9701303 -85.838522 -184.99067 0 928700 -184.9915 -184.9915 3.5651792 4.1261682 0.36522587 6.2041434 -184.9915 0 928800 -184.9917 -184.9917 -0.99039287 -1.0259943 -1.5307583 -0.414426 -184.9917 0 928900 -184.99172 -184.99172 0.077443934 3.4971538e-05 0.00058352282 0.23171331 -184.99172 0 929000 -184.99172 -184.99172 -0.021982755 -0.041226466 -0.060837927 0.036116128 -184.99172 0 929100 -184.99172 -184.99172 -0.011506239 0.0019920933 -0.06381626 0.027305449 -184.99172 0 929200 -184.99172 -184.99172 0.00049052396 0.006705135 -0.011123824 0.0058902613 -184.99172 0 929300 -184.99172 -184.99172 -0.00013981893 -0.00016936137 0.00022840385 -0.00047849928 -184.99172 0 929396 -184.99172 -184.99172 -1.1129056e-07 -1.2136607e-06 3.3861192e-07 5.4117709e-07 -184.99172 0 Loop time of 9.9422 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.990668604 -184.991722565 -184.991722565 Force two-norm initial, final = 0.389909 3.04067e-08 Force max component initial, final = 0.358788 7.52e-09 Final line search alpha, max atom move = 0.5 3.76e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6761 | 7.6761 | 7.6761 | 0.0 | 77.21 Neigh | 1.2399 | 1.2399 | 1.2399 | 0.0 | 12.47 Comm | 0.32352 | 0.32352 | 0.32352 | 0.0 | 3.25 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.01 Other | | 0.701 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 212 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 : 929396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929396 -185.04474 -185.04474 -16.657431 42.24506 10.050197 -102.26755 -185.04474 0 929400 -185.04521 -185.04521 81.703861 53.766666 126.00196 65.342957 -185.04521 0 929500 -185.04622 -185.04622 1.823018 3.8151715 2.8932819 -1.2393993 -185.04622 0 929600 -185.04626 -185.04626 1.948054 2.4392168 2.8751645 0.52978078 -185.04626 0 929700 -185.04627 -185.04627 1.1242536 1.6264518 1.366974 0.37933516 -185.04627 0 929800 -185.04628 -185.04628 -0.1894874 -0.093508704 -0.18208654 -0.29286697 -185.04628 0 929900 -185.04628 -185.04628 0.060045235 0.10079103 0.13708124 -0.057736567 -185.04628 0 930000 -185.04628 -185.04628 -0.046099726 0.085448945 0.041873736 -0.26562186 -185.04628 0 930100 -185.04628 -185.04628 -0.014815045 -0.0187183 -0.015769324 -0.0099575109 -185.04628 0 930200 -185.04628 -185.04628 -0.054986127 -0.033256621 -0.012736493 -0.11896527 -185.04628 0 930300 -185.04628 -185.04628 -0.0007505037 -0.0013804954 -0.0035151878 0.0026441721 -185.04628 0 930347 -185.04628 -185.04628 4.0208625e-05 -0.00040300481 -0.00047910835 0.001002739 -185.04628 0 Loop time of 14.2946 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.044741918 -185.04627825 -185.04627825 Force two-norm initial, final = 0.470828 7.35892e-06 Force max component initial, final = 0.427379 4.1911e-06 Final line search alpha, max atom move = 1 4.1911e-06 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.683 | 10.683 | 10.683 | 0.0 | 74.74 Neigh | 2.0729 | 2.0729 | 2.0729 | 0.0 | 14.50 Comm | 0.4974 | 0.4974 | 0.4974 | 0.0 | 3.48 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0019526 | 0.0019526 | 0.0019526 | 0.0 | 0.01 Other | | 1.039 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 494 Dangerous builds = 431 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930347 -185.10724 -185.10724 -19.305453 46.423617 12.167777 -116.50775 -185.10724 0 930400 -185.10923 -185.10923 -1.2732185 5.1910762 5.4821929 -14.492925 -185.10923 0 930500 -185.10934 -185.10934 2.3852828 4.4645657 5.3577429 -2.6664602 -185.10934 0 930600 -185.10941 -185.10941 1.1728061 2.86607 2.2667575 -1.6144094 -185.10941 0 930700 -185.10942 -185.10942 0.35408116 0.24035628 0.37318099 0.4487062 -185.10942 0 930800 -185.10942 -185.10942 -0.093377178 -0.62719308 0.5856405 -0.23857896 -185.10942 0 930900 -185.10942 -185.10942 0.0038666488 0.0039138559 0.0030857764 0.0046003141 -185.10942 0 931000 -185.10942 -185.10942 -0.001019661 -0.0018263577 -0.00095186755 -0.00028075768 -185.10942 0 931086 -185.10942 -185.10942 -0.00051621102 -0.0010464207 -0.00052203613 1.9823752e-05 -185.10942 0 Loop time of 11.7861 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.107241533 -185.109424615 -185.109424615 Force two-norm initial, final = 0.534046 5.004e-06 Force max component initial, final = 0.486792 4.36992e-06 Final line search alpha, max atom move = 1 4.36992e-06 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6666 | 8.6666 | 8.6666 | 0.0 | 73.53 Neigh | 2.1225 | 2.1225 | 2.1225 | 0.0 | 18.01 Comm | 0.43449 | 0.43449 | 0.43449 | 0.0 | 3.69 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.01 Other | | 0.5608 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 498 Dangerous builds = 399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931086 -185.17723 -185.17723 -23.630927 49.255671 19.281094 -139.42955 -185.17723 0 931100 -185.1793 -185.1793 -0.23904849 25.328002 -14.094405 -11.950743 -185.1793 0 931200 -185.17988 -185.17988 10.559343 17.294826 11.91185 2.4713518 -185.17988 0 931300 -185.17995 -185.17995 -0.1362973 -1.5019462 1.2629036 -0.16984925 -185.17995 0 931400 -185.17995 -185.17995 0.10416257 -0.00028470696 0.090074819 0.22269759 -185.17995 0 931500 -185.17995 -185.17995 -0.0149137 -0.026092958 -0.024928836 0.0062806933 -185.17995 0 931600 -185.17995 -185.17995 0.0071211467 0.001297773 0.0051996875 0.01486598 -185.17995 0 931674 -185.17995 -185.17995 0.0046298201 0.0039085263 0.0071546738 0.0028262603 -185.17995 0 Loop time of 8.46764 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.17722736 -185.179953295 -185.179953295 Force two-norm initial, final = 0.630708 4.05672e-05 Force max component initial, final = 0.582389 2.98765e-05 Final line search alpha, max atom move = 1 2.98765e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4482 | 6.4482 | 6.4482 | 0.0 | 76.15 Neigh | 1.1685 | 1.1685 | 1.1685 | 0.0 | 13.80 Comm | 0.22396 | 0.22396 | 0.22396 | 0.0 | 2.64 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.01 Other | | 0.6256 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 218 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931674 -185.25267 -185.25267 -31.342856 42.792508 19.309169 -156.13025 -185.25267 0 931700 -185.25543 -185.25543 9.3022892 11.368134 9.836815 6.7019186 -185.25543 0 931800 -185.25592 -185.25592 3.0171191 0.4370736 0.90265082 7.711633 -185.25592 0 931900 -185.25607 -185.25607 5.1525383 3.6799623 3.054159 8.7234935 -185.25607 0 932000 -185.25609 -185.25609 0.97980563 0.57596129 0.77911753 1.5843381 -185.25609 0 932100 -185.2561 -185.2561 0.34114343 0.58691711 1.2094382 -0.77292501 -185.2561 0 932200 -185.2561 -185.2561 -0.079369279 -0.028840995 0.28791355 -0.49718039 -185.2561 0 932300 -185.2561 -185.2561 -0.052961487 -0.15664889 0.14351121 -0.14574677 -185.2561 0 932400 -185.2561 -185.2561 -0.0023965887 0.0056370051 0.00092512554 -0.013751897 -185.2561 0 932500 -185.2561 -185.2561 -0.002549316 -0.00048092874 -0.0045883264 -0.0025786928 -185.2561 0 932600 -185.2561 -185.2561 -0.00010932787 -8.2932124e-05 -0.00015830877 -8.6742701e-05 -185.2561 0 932642 -185.2561 -185.2561 -3.199659e-06 -1.5115047e-06 -3.4389142e-06 -4.6485581e-06 -185.2561 0 Loop time of 14.4169 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.252672747 -185.256102492 -185.256102492 Force two-norm initial, final = 0.689186 3.089e-08 Force max component initial, final = 0.65195 1.94153e-08 Final line search alpha, max atom move = 1 1.94153e-08 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.716 | 10.716 | 10.716 | 0.0 | 74.33 Neigh | 2.4094 | 2.4094 | 2.4094 | 0.0 | 16.71 Comm | 0.44338 | 0.44338 | 0.44338 | 0.0 | 3.08 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.002023 | 0.002023 | 0.002023 | 0.0 | 0.01 Other | | 0.8459 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22489 ave 22489 max 22489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22489 Ave neighs/atom = 193.871 Neighbor list builds = 467 Dangerous builds = 383 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932642 -185.33172 -185.33172 -32.342278 31.199443 16.041564 -144.26784 -185.33172 0 932700 -185.33478 -185.33478 -0.42338633 0.5868594 -6.1881312 4.3311128 -185.33478 0 932800 -185.33492 -185.33492 3.2446636 1.8529331 -0.85396755 8.7350252 -185.33492 0 932900 -185.33495 -185.33495 1.4271226 -0.50275467 0.1935838 4.5905387 -185.33495 0 933000 -185.33496 -185.33496 0.099934301 -0.06307647 0.25204769 0.11083168 -185.33496 0 933100 -185.33496 -185.33496 0.23344364 -0.021104527 0.7593896 -0.037954163 -185.33496 0 933200 -185.33496 -185.33496 0.13815225 0.099961958 0.27815483 0.036339978 -185.33496 0 933300 -185.33496 -185.33496 0.041065957 0.10633673 -0.035240477 0.05210162 -185.33496 0 933400 -185.33496 -185.33496 0.0078250069 -0.023767638 0.051657875 -0.0044152162 -185.33496 0 933460 -185.33496 -185.33496 0.00031804335 -0.00042493548 -0.00084575199 0.0022248175 -185.33496 0 Loop time of 12.6186 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 = -185.331720994 -185.334963435 -185.334963435 Force two-norm initial, final = 0.629323 1.03661e-05 Force max component initial, final = 0.602185 9.28852e-06 Final line search alpha, max atom move = 1 9.28852e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0869 | 9.0869 | 9.0869 | 0.0 | 72.01 Neigh | 2.166 | 2.166 | 2.166 | 0.0 | 17.17 Comm | 0.44887 | 0.44887 | 0.44887 | 0.0 | 3.56 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.038522 | 0.038522 | 0.038522 | 0.0 | 0.31 Other | | 0.878 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 478 Dangerous builds = 418 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933460 -185.40964 -185.40964 -33.948092 19.293749 19.095925 -140.23395 -185.40964 0 933500 -185.41241 -185.41241 7.0223296 5.2148702 11.306936 4.5451829 -185.41241 0 933600 -185.41276 -185.41276 0.60341373 0.7733932 0.63080612 0.40604186 -185.41276 0 933700 -185.41279 -185.41279 0.21924782 0.27803147 0.2075969 0.17211509 -185.41279 0 933800 -185.41279 -185.41279 -0.081534115 -0.061461556 0.01231296 -0.19545375 -185.41279 0 933900 -185.41279 -185.41279 -0.060051798 -0.09641894 -0.043870527 -0.039865928 -185.41279 0 934000 -185.41279 -185.41279 1.6119675e-05 -0.001316454 -5.9499161e-05 0.0014243122 -185.41279 0 934100 -185.41279 -185.41279 0.00068552569 -0.00059704856 0.00013287213 0.0025207535 -185.41279 0 934155 -185.41279 -185.41279 -0.0018310358 -0.0020102888 -3.7135489e-05 -0.003445683 -185.41279 0 Loop time of 9.84411 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 = -185.409638666 -185.412790684 -185.412790684 Force two-norm initial, final = 0.605618 1.66886e-05 Force max component initial, final = 0.585154 1.43808e-05 Final line search alpha, max atom move = 1 1.43808e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1148 | 8.1148 | 8.1148 | 0.0 | 82.43 Neigh | 0.91531 | 0.91531 | 0.91531 | 0.0 | 9.30 Comm | 0.16896 | 0.16896 | 0.16896 | 0.0 | 1.72 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.021864 | 0.021864 | 0.021864 | 0.0 | 0.22 Other | | 0.6229 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 219 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 : 934155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934155 -185.48274 -185.48274 -26.096563 16.199782 29.862578 -124.35205 -185.48274 0 934200 -185.48516 -185.48516 0.78695544 -0.29309719 -0.55700224 3.2109657 -185.48516 0 934300 -185.48536 -185.48536 -2.1234466 0.90639513 -0.47312983 -6.8036051 -185.48536 0 934400 -185.48537 -185.48537 0.16807439 0.19782986 0.18831539 0.11807793 -185.48537 0 934500 -185.48537 -185.48537 -0.41134723 -0.12883672 -0.55327212 -0.55193285 -185.48537 0 934600 -185.48537 -185.48537 0.00046302196 -0.014810578 0.02070118 -0.0045015358 -185.48537 0 934645 -185.48537 -185.48537 5.0891572e-05 0.00013568938 -0.00026137551 0.00027836085 -185.48537 0 Loop time of 6.8968 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.482744394 -185.485373317 -185.485373317 Force two-norm initial, final = 0.546682 2.02568e-06 Force max component initial, final = 0.518712 1.16142e-06 Final line search alpha, max atom move = 1 1.16142e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5775 | 5.5775 | 5.5775 | 0.0 | 80.87 Neigh | 0.70805 | 0.70805 | 0.70805 | 0.0 | 10.27 Comm | 0.17756 | 0.17756 | 0.17756 | 0.0 | 2.57 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.31 Other | | 0.4121 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 146 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934645 -185.54636 -185.54636 -20.776282 6.231719 37.809954 -106.37052 -185.54636 0 934700 -185.54822 -185.54822 -6.2803433 -4.2829559 2.0509226 -16.608997 -185.54822 0 934800 -185.54833 -185.54833 1.7304818 0.72167607 1.0707611 3.3990082 -185.54833 0 934900 -185.54834 -185.54834 0.64488218 -0.26635886 0.086792454 2.114213 -185.54834 0 935000 -185.54835 -185.54835 1.7485297 3.4830667 1.9679451 -0.20542263 -185.54835 0 935100 -185.54835 -185.54835 0.056725726 0.039724391 0.070348839 0.060103947 -185.54835 0 935200 -185.54835 -185.54835 0.01609273 0.065750936 0.010433743 -0.027906487 -185.54835 0 935300 -185.54835 -185.54835 -0.005120374 -0.0055290551 -0.0053842419 -0.0044478251 -185.54835 0 935400 -185.54835 -185.54835 -0.00032545262 0.0045075538 0.003724338 -0.0092082496 -185.54835 0 935500 -185.54835 -185.54835 -4.5020756e-08 7.8228168e-08 -1.365269e-07 -7.676354e-08 -185.54835 0 935526 -185.54835 -185.54835 1.7588058e-08 5.4199317e-08 1.0903996e-07 -1.1047511e-07 -185.54835 0 Loop time of 12.87 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.54636237 -185.548349753 -185.548349753 Force two-norm initial, final = 0.479159 1.95598e-09 Force max component initial, final = 0.443593 4.60825e-10 Final line search alpha, max atom move = 0.5 2.30413e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9015 | 9.9015 | 9.9015 | 0.0 | 76.93 Neigh | 1.5284 | 1.5284 | 1.5284 | 0.0 | 11.88 Comm | 0.49008 | 0.49008 | 0.49008 | 0.0 | 3.81 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.042637 | 0.042637 | 0.042637 | 0.0 | 0.33 Other | | 0.9071 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 369 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935526 -185.59701 -185.59701 -16.408462 -9.1979086 43.869905 -83.897382 -185.59701 0 935600 -185.59821 -185.59821 -5.8352968 -4.7343062 -3.9628694 -8.8087147 -185.59821 0 935700 -185.59827 -185.59827 -1.8161345 -0.23500538 -0.39736972 -4.8160284 -185.59827 0 935800 -185.59829 -185.59829 -0.91141775 -0.15536908 -0.094268651 -2.4846155 -185.59829 0 935900 -185.59829 -185.59829 0.065652531 0.038440041 0.36579215 -0.2072746 -185.59829 0 936000 -185.5983 -185.5983 0.20655457 0.1552945 0.22169458 0.24267463 -185.5983 0 936100 -185.5983 -185.5983 0.017511547 0.051389651 0.05421134 -0.053066351 -185.5983 0 936200 -185.5983 -185.5983 -0.0098043403 -0.0066218321 -0.0027198487 -0.02007134 -185.5983 0 936300 -185.5983 -185.5983 -0.0018605042 0.0041200361 -0.0014223275 -0.0082792213 -185.5983 0 936400 -185.5983 -185.5983 -2.6884774e-05 -0.0012581909 0.001197806 -2.0269491e-05 -185.5983 0 936445 -185.5983 -185.5983 1.62133e-05 -7.482127e-06 -3.3850568e-05 8.9972596e-05 -185.5983 0 Loop time of 13.9204 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.597013305 -185.598295214 -185.598295214 Force two-norm initial, final = 0.402408 4.07172e-07 Force max component initial, final = 0.349806 3.75215e-07 Final line search alpha, max atom move = 1 3.75215e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.38 | 10.38 | 10.38 | 0.0 | 74.57 Neigh | 2.2761 | 2.2761 | 2.2761 | 0.0 | 16.35 Comm | 0.48783 | 0.48783 | 0.48783 | 0.0 | 3.50 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0018797 | 0.0018797 | 0.0018797 | 0.0 | 0.01 Other | | 0.7739 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 500 Dangerous builds = 431 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936445 -185.63241 -185.63241 -7.3361178 -23.141763 55.326051 -54.192641 -185.63241 0 936500 -185.633 -185.633 6.7572719 10.7908 2.4481269 7.0328885 -185.633 0 936600 -185.63304 -185.63304 0.56808341 0.63551959 0.54399404 0.52473659 -185.63304 0 936700 -185.63304 -185.63304 0.032385426 0.022536034 -0.050049391 0.12466963 -185.63304 0 936800 -185.63304 -185.63304 0.12183946 0.074926937 0.17736984 0.11322159 -185.63304 0 936895 -185.63304 -185.63304 -0.0010326498 -0.0010820615 -0.0010967505 -0.00091913761 -185.63304 0 Loop time of 6.19324 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.6324091 -185.633036995 -185.633036995 Force two-norm initial, final = 0.340261 2.22791e-05 Force max component initial, final = 0.230645 5.02247e-06 Final line search alpha, max atom move = 1 5.02247e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.92 | 4.92 | 4.92 | 0.0 | 79.44 Neigh | 0.69421 | 0.69421 | 0.69421 | 0.0 | 11.21 Comm | 0.24231 | 0.24231 | 0.24231 | 0.0 | 3.91 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.02 Other | | 0.3356 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 112 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 : 936895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936895 -185.65181 -185.65181 -2.1510159 -37.503376 58.904066 -27.853738 -185.65181 0 936900 -185.65191 -185.65191 9.2668335 -11.499457 4.0214721 35.278486 -185.65191 0 937000 -185.65204 -185.65204 -1.029508 -1.4348106 -0.717928 -0.93578539 -185.65204 0 937100 -185.65204 -185.65204 -0.027748118 -0.090593474 -0.031563865 0.038912986 -185.65204 0 937200 -185.65204 -185.65204 -0.00016184762 -0.0012638291 0.0023784187 -0.0016001324 -185.65204 0 937300 -185.65204 -185.65204 -0.00011956544 0.0029419932 0.00321958 -0.0065202695 -185.65204 0 937330 -185.65204 -185.65204 -0.00039615206 -0.00039038306 -0.00034607091 -0.00045200219 -185.65204 0 Loop time of 5.64899 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 = -185.651810867 -185.652040456 -185.652040456 Force two-norm initial, final = 0.314467 2.9614e-06 Force max component initial, final = 0.245545 1.88441e-06 Final line search alpha, max atom move = 1 1.88441e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8588 | 4.8588 | 4.8588 | 0.0 | 86.01 Neigh | 0.24293 | 0.24293 | 0.24293 | 0.0 | 4.30 Comm | 0.14709 | 0.14709 | 0.14709 | 0.0 | 2.60 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.02 Other | | 0.3991 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 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 : 937330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937330 -185.65664 -185.65664 -5.6069333 -59.291112 54.241881 -11.771569 -185.65664 0 937400 -185.65674 -185.65674 -0.061023867 0.020022181 0.12429233 -0.32738611 -185.65674 0 937500 -185.65674 -185.65674 0.059562981 -0.094634369 -0.021462978 0.29478629 -185.65674 0 937600 -185.65674 -185.65674 0.048023991 0.015846712 0.02711333 0.10111193 -185.65674 0 937700 -185.65674 -185.65674 0.0013793941 -0.0053736946 0.016396963 -0.0068850866 -185.65674 0 937800 -185.65674 -185.65674 -0.00023696256 0.00046173178 -0.0015244793 0.00035185979 -185.65674 0 937889 -185.65674 -185.65674 8.5708849e-07 -2.6417078e-05 0.00022514711 -0.00019615877 -185.65674 0 Loop time of 7.1111 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 = -185.656635351 -185.656743896 -185.656743896 Force two-norm initial, final = 0.338659 1.25372e-06 Force max component initial, final = 0.247154 9.38136e-07 Final line search alpha, max atom move = 1 9.38136e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3412 | 6.3412 | 6.3412 | 0.0 | 89.17 Neigh | 0.11422 | 0.11422 | 0.11422 | 0.0 | 1.61 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 1.56 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.02 Other | | 0.5433 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 937889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937889 -185.64938 -185.64938 2.4186948 -65.108071 59.864561 12.499594 -185.64938 0 937900 -185.64951 -185.64951 3.9840796 -0.37210042 2.1955864 10.128753 -185.64951 0 938000 -185.64953 -185.64953 0.08882967 -0.063531987 0.33865174 -0.0086307428 -185.64953 0 938100 -185.64953 -185.64953 0.28650351 0.12140159 0.27166801 0.46644093 -185.64953 0 938200 -185.64953 -185.64953 0.081307248 -0.058596686 0.29995798 0.0025604496 -185.64953 0 938300 -185.64953 -185.64953 -0.050766967 0.015473208 -0.10050559 -0.067268514 -185.64953 0 938400 -185.64953 -185.64953 -1.969314e-05 0.0044876046 -0.0052318142 0.00068513018 -185.64953 0 938477 -185.64953 -185.64953 8.9254791e-05 -0.00022909061 0.00044678197 5.0073005e-05 -185.64953 0 Loop time of 7.49947 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.649379251 -185.649529175 -185.649529175 Force two-norm initial, final = 0.372529 2.18144e-06 Force max component initial, final = 0.271389 1.86164e-06 Final line search alpha, max atom move = 1 1.86164e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6611 | 6.6611 | 6.6611 | 0.0 | 88.82 Neigh | 0.16007 | 0.16007 | 0.16007 | 0.0 | 2.13 Comm | 0.19086 | 0.19086 | 0.19086 | 0.0 | 2.55 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.02 Other | | 0.4859 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938477 -185.63341 -185.63341 9.428076 -60.010127 57.016362 31.277993 -185.63341 0 938500 -185.63363 -185.63363 -0.41858029 1.0695931 -0.69193887 -1.6333951 -185.63363 0 938600 -185.63365 -185.63365 -0.1107982 -0.19033243 -0.064339652 -0.077722509 -185.63365 0 938700 -185.63366 -185.63366 -0.005533258 -0.034788939 -0.01897381 0.037162975 -185.63366 0 938800 -185.63366 -185.63366 0.0026384108 0.037048356 -0.0065125279 -0.022620596 -185.63366 0 938900 -185.63366 -185.63366 0.0016077736 0.0014503444 0.0034562249 -8.3248591e-05 -185.63366 0 939000 -185.63366 -185.63366 -0.00020383117 -0.0005759227 0.0016796761 -0.0017152469 -185.63366 0 939086 -185.63366 -185.63366 6.9141986e-05 6.8118673e-05 0.00068272753 -0.00054342025 -185.63366 0 Loop time of 7.87833 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 = -185.633412708 -185.633655375 -185.633655375 Force two-norm initial, final = 0.369593 3.9287e-06 Force max component initial, final = 0.250145 2.84511e-06 Final line search alpha, max atom move = 1 2.84511e-06 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7362 | 6.7362 | 6.7362 | 0.0 | 85.50 Neigh | 0.39222 | 0.39222 | 0.39222 | 0.0 | 4.98 Comm | 0.13674 | 0.13674 | 0.13674 | 0.0 | 1.74 Output | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.26 Modify | 0.021641 | 0.021641 | 0.021641 | 0.0 | 0.27 Other | | 0.5709 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 60 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 : 939086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939086 -185.61223 -185.61223 7.2696144 -60.304646 46.123849 35.989641 -185.61223 0 939100 -185.61247 -185.61247 0.57314429 -0.63755268 -0.43946805 2.7964536 -185.61247 0 939200 -185.61251 -185.61251 -0.0012830522 -0.2460468 -0.26988705 0.5120847 -185.61251 0 939300 -185.61252 -185.61252 -1.0836816 -0.23447077 -2.1778822 -0.83869181 -185.61252 0 939400 -185.61252 -185.61252 0.028370055 0.010086936 0.076041319 -0.0010180896 -185.61252 0 939500 -185.61252 -185.61252 0.0012289134 -0.0001480557 0.0028586484 0.00097614753 -185.61252 0 939600 -185.61252 -185.61252 -4.6244124e-05 2.1793422e-05 8.4232127e-05 -0.00024475792 -185.61252 0 939700 -185.61252 -185.61252 2.5077152e-07 3.6898359e-07 2.2894871e-07 1.5438226e-07 -185.61252 0 939800 -185.61252 -185.61252 -7.0969072e-09 -7.7131021e-09 -6.3119222e-09 -7.2656973e-09 -185.61252 0 939887 -185.61252 -185.61252 -2.2621873e-09 -8.1384647e-09 -9.8320106e-10 2.3351038e-09 -185.61252 0 Loop time of 10.7506 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.612226007 -185.612522004 -185.612522004 Force two-norm initial, final = 0.351479 3.57191e-11 Force max component initial, final = 0.251392 3.39413e-11 Final line search alpha, max atom move = 1 3.39413e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0747 | 9.0747 | 9.0747 | 0.0 | 84.41 Neigh | 0.80857 | 0.80857 | 0.80857 | 0.0 | 7.52 Comm | 0.27084 | 0.27084 | 0.27084 | 0.0 | 2.52 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.01796 | 0.01796 | 0.01796 | 0.0 | 0.17 Other | | 0.5783 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939887 -185.58901 -185.58901 8.2038816 -54.320782 39.824568 39.10786 -185.58901 0 939900 -185.58926 -185.58926 -2.1003456 -0.78309924 -2.9497499 -2.5681878 -185.58926 0 940000 -185.58931 -185.58931 0.93706319 0.68638612 1.3326529 0.79215054 -185.58931 0 940100 -185.58932 -185.58932 0.25578535 0.37819837 0.79898403 -0.40982636 -185.58932 0 940200 -185.58932 -185.58932 0.12707952 0.098808189 -0.00043553268 0.28286591 -185.58932 0 940300 -185.58932 -185.58932 6.138664e-05 0.0022054268 0.0013282888 -0.0033495557 -185.58932 0 940346 -185.58932 -185.58932 0.0013519432 0.0021562747 0.0021798153 -0.00028026023 -185.58932 0 Loop time of 6.42756 on 1 procs for 459 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 = -185.589009886 -185.589321467 -185.589321467 Force two-norm initial, final = 0.326215 1.94739e-05 Force max component initial, final = 0.226461 9.08608e-06 Final line search alpha, max atom move = 1 9.08608e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2473 | 5.2473 | 5.2473 | 0.0 | 81.64 Neigh | 0.67038 | 0.67038 | 0.67038 | 0.0 | 10.43 Comm | 0.1061 | 0.1061 | 0.1061 | 0.0 | 1.65 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.021308 | 0.021308 | 0.021308 | 0.0 | 0.33 Other | | 0.3823 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 142 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 : 940346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940346 -185.5669 -185.5669 6.0211675 -50.703388 32.255507 36.511383 -185.5669 0 940400 -185.56715 -185.56715 -1.1914293 -3.0545302 -2.600816 2.0810583 -185.56715 0 940500 -185.56716 -185.56716 -0.044528815 -0.48670577 0.6990407 -0.34592138 -185.56716 0 940600 -185.56716 -185.56716 -0.10508385 0.047747708 -0.22770715 -0.13529212 -185.56716 0 940700 -185.56716 -185.56716 -0.00019282086 0.000510987 -0.00010383192 -0.00098561767 -185.56716 0 940800 -185.56716 -185.56716 0.00014931141 0.0019646451 9.7462875e-05 -0.0016141737 -185.56716 0 940900 -185.56716 -185.56716 1.195708e-06 -1.3639551e-06 7.5402613e-08 4.8756765e-06 -185.56716 0 941000 -185.56716 -185.56716 7.2031527e-09 4.2424969e-08 -3.2116331e-08 1.130082e-08 -185.56716 0 941027 -185.56716 -185.56716 -3.3307826e-09 -6.7670945e-10 -2.0271731e-09 -7.2884653e-09 -185.56716 0 Loop time of 8.9563 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.566899298 -185.567159378 -185.567159378 Force two-norm initial, final = 0.294575 3.33317e-11 Force max component initial, final = 0.211395 3.03844e-11 Final line search alpha, max atom move = 1 3.03844e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8646 | 7.8646 | 7.8646 | 0.0 | 87.81 Neigh | 0.16095 | 0.16095 | 0.16095 | 0.0 | 1.80 Comm | 0.33483 | 0.33483 | 0.33483 | 0.0 | 3.74 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.02 Other | | 0.5943 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 941027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941027 -185.54927 -185.54927 10.483914 -24.927449 24.97307 31.406121 -185.54927 0 941100 -185.54943 -185.54943 -1.0679776 -1.6889339 -0.30142688 -1.213572 -185.54943 0 941200 -185.54944 -185.54944 -0.025390909 -0.20824117 0.093285171 0.038783277 -185.54944 0 941300 -185.54944 -185.54944 0.057805045 0.067814694 0.11120688 -0.005606439 -185.54944 0 941400 -185.54944 -185.54944 -0.0065525852 -0.0069581422 -0.017758647 0.0050590335 -185.54944 0 941500 -185.54944 -185.54944 0.0017505765 0.0021705871 -0.0041028474 0.0071839898 -185.54944 0 941600 -185.54944 -185.54944 0.00066755418 -9.1988296e-05 0.0072555126 -0.0051608617 -185.54944 0 941700 -185.54944 -185.54944 -0.00047981458 -0.0005171145 0.0018887782 -0.0028111074 -185.54944 0 941712 -185.54944 -185.54944 -0.00037484234 0.0013787617 -0.00060235165 -0.0019009371 -185.54944 0 Loop time of 8.93376 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 = -185.549271162 -185.549441565 -185.549441565 Force two-norm initial, final = 0.19845 1.85365e-05 Force max component initial, final = 0.130947 7.92565e-06 Final line search alpha, max atom move = 1 7.92565e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8448 | 7.8448 | 7.8448 | 0.0 | 87.81 Neigh | 0.31506 | 0.31506 | 0.31506 | 0.0 | 3.53 Comm | 0.3003 | 0.3003 | 0.3003 | 0.0 | 3.36 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.021873 | 0.021873 | 0.021873 | 0.0 | 0.24 Other | | 0.4515 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941712 -185.53892 -185.53892 5.5055282 -16.392081 12.610669 20.297997 -185.53892 0 941800 -185.53899 -185.53899 0.37414216 0.38428561 0.87572004 -0.13757918 -185.53899 0 941900 -185.539 -185.539 0.28317533 0.23461244 0.42431403 0.19059952 -185.539 0 942000 -185.539 -185.539 -0.134912 -0.10314647 -0.27340428 -0.028185251 -185.539 0 942100 -185.539 -185.539 -0.005131472 -0.012545819 -0.026115363 0.023266765 -185.539 0 942200 -185.539 -185.539 -0.11571366 -0.14863263 -0.13920007 -0.059308266 -185.539 0 942300 -185.539 -185.539 0.032240188 0.034844906 0.034485786 0.027389871 -185.539 0 942400 -185.539 -185.539 0.0010733536 0.0021627393 0.005857339 -0.0048000176 -185.539 0 942466 -185.539 -185.539 8.6751435e-06 1.2634701e-05 -2.446368e-05 3.785441e-05 -185.539 0 Loop time of 9.75078 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.538924443 -185.538996144 -185.538996144 Force two-norm initial, final = 0.121871 4.41198e-07 Force max component initial, final = 0.0846393 1.57842e-07 Final line search alpha, max atom move = 1 1.57842e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4548 | 8.4548 | 8.4548 | 0.0 | 86.71 Neigh | 0.35353 | 0.35353 | 0.35353 | 0.0 | 3.63 Comm | 0.28701 | 0.28701 | 0.28701 | 0.0 | 2.94 Output | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.21 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.02 Other | | 0.6332 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 56 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 : 942466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942466 -185.53607 -185.53607 0.67035461 -9.0324453 3.3649104 7.6785986 -185.53607 0 942500 -185.53608 -185.53608 0.35599369 0.50727156 0.24009594 0.32061358 -185.53608 0 942600 -185.53608 -185.53608 -0.0012489239 0.0033683662 -0.02011563 0.013000492 -185.53608 0 942700 -185.53608 -185.53608 0.012522811 0.0079496816 0.02421373 0.0054050226 -185.53608 0 942800 -185.53608 -185.53608 -0.0013077345 -0.0010846218 -0.002614326 -0.00022425577 -185.53608 0 942900 -185.53608 -185.53608 1.2317149e-05 1.9522284e-05 1.4852886e-05 2.576277e-06 -185.53608 0 943000 -185.53608 -185.53608 -1.2853911e-06 -1.6883127e-06 -1.9891712e-06 -1.7868944e-07 -185.53608 0 943100 -185.53608 -185.53608 -1.5426449e-08 -4.0239795e-09 -2.0192058e-08 -2.206331e-08 -185.53608 0 943195 -185.53608 -185.53608 -1.5308205e-10 8.9328294e-10 -6.930321e-10 -6.5949699e-10 -185.53608 0 Loop time of 9.20931 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 = -185.536065893 -185.536077107 -185.536077107 Force two-norm initial, final = 0.0517616 8.04929e-12 Force max component initial, final = 0.0376656 3.72521e-12 Final line search alpha, max atom move = 1 3.72521e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4151 | 8.4151 | 8.4151 | 0.0 | 91.38 Neigh | 0.13023 | 0.13023 | 0.13023 | 0.0 | 1.41 Comm | 0.11537 | 0.11537 | 0.11537 | 0.0 | 1.25 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.02 Other | | 0.5469 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943195 -185.53982 -185.53982 -7.5540561 0.15427046 -4.7031238 -18.113315 -185.53982 0 943200 -185.53983 -185.53983 6.2282492 2.0013155 4.8616489 11.821783 -185.53983 0 943300 -185.53986 -185.53986 -0.27549521 -0.93961672 0.72554989 -0.61241879 -185.53986 0 943400 -185.53986 -185.53986 0.13174313 0.068022818 0.086564737 0.24064183 -185.53986 0 943500 -185.53986 -185.53986 0.0054630519 0.0030583296 -0.00304126 0.016372086 -185.53986 0 943600 -185.53986 -185.53986 8.8179011e-05 0.00070306215 0.00088677324 -0.0013252984 -185.53986 0 943700 -185.53986 -185.53986 2.1665511e-05 2.5100959e-05 3.7206865e-05 2.6887084e-06 -185.53986 0 943800 -185.53986 -185.53986 1.245294e-07 -2.8343525e-07 6.7071922e-09 6.5031627e-07 -185.53986 0 943900 -185.53986 -185.53986 1.2872993e-10 1.2291451e-08 -4.9105966e-10 -1.1414201e-08 -185.53986 0 943901 -185.53986 -185.53986 1.2872993e-10 1.2291451e-08 -4.9105966e-10 -1.1414201e-08 -185.53986 0 Loop time of 9.01017 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.539821865 -185.539862557 -185.539862557 Force two-norm initial, final = 0.0783793 1.60441e-10 Force max component initial, final = 0.0755336 5.12525e-11 Final line search alpha, max atom move = 0.5 2.56262e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0097 | 8.0097 | 8.0097 | 0.0 | 88.90 Neigh | 0.13065 | 0.13065 | 0.13065 | 0.0 | 1.45 Comm | 0.26265 | 0.26265 | 0.26265 | 0.0 | 2.92 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.02 Other | | 0.6054 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943901 -185.55003 -185.55003 -5.5463224 14.325959 -14.627545 -16.337381 -185.55003 0 944000 -185.55009 -185.55009 -0.48546622 -0.0070394753 -0.1285917 -1.3207675 -185.55009 0 944100 -185.55009 -185.55009 -0.017438575 -0.023461438 0.041924759 -0.070779047 -185.55009 0 944200 -185.55009 -185.55009 -0.14940638 -0.059951514 -0.17595834 -0.21230928 -185.55009 0 944300 -185.55009 -185.55009 0.022533375 0.003922461 0.018301595 0.04537607 -185.55009 0 944361 -185.55009 -185.55009 0.0018366016 0.0016324889 0.0020413472 0.0018359687 -185.55009 0 Loop time of 5.98431 on 1 procs for 460 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 = -185.550028659 -185.550085989 -185.550085989 Force two-norm initial, final = 0.110171 1.70878e-05 Force max component initial, final = 0.0681235 8.51218e-06 Final line search alpha, max atom move = 1 8.51218e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.321 | 5.321 | 5.321 | 0.0 | 88.92 Neigh | 0.2864 | 0.2864 | 0.2864 | 0.0 | 4.79 Comm | 0.087564 | 0.087564 | 0.087564 | 0.0 | 1.46 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.02 Other | | 0.2882 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944361 -185.56623 -185.56623 -15.722632 14.516382 -25.055746 -36.628531 -185.56623 0 944400 -185.56641 -185.56641 0.14139436 0.86499566 -0.37136373 -0.069448856 -185.56641 0 944500 -185.56643 -185.56643 -0.19631517 -0.51007826 0.10579689 -0.18466416 -185.56643 0 944600 -185.56643 -185.56643 -0.28849225 -0.22666708 -0.32360505 -0.31520463 -185.56643 0 944700 -185.56643 -185.56643 -0.25877152 -0.087181318 -0.22804198 -0.46109126 -185.56643 0 944800 -185.56644 -185.56644 0.02095542 0.10550059 -0.092718379 0.050084048 -185.56644 0 944900 -185.56644 -185.56644 0.00023044273 9.5732294e-05 0.00028222858 0.0003133673 -185.56644 0 945000 -185.56644 -185.56644 0.0001111853 8.2896393e-05 3.8344492e-05 0.00021231503 -185.56644 0 945100 -185.56644 -185.56644 -3.6527539e-07 -4.2930452e-07 -2.8588595e-07 -3.806357e-07 -185.56644 0 945185 -185.56644 -185.56644 1.561328e-07 1.7331388e-07 1.1983595e-07 1.7524856e-07 -185.56644 0 Loop time of 10.6126 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 = -185.566228124 -185.56643679 -185.56643679 Force two-norm initial, final = 0.196232 1.15043e-09 Force max component initial, final = 0.152726 7.30716e-10 Final line search alpha, max atom move = 1 7.30716e-10 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3205 | 9.3205 | 9.3205 | 0.0 | 87.83 Neigh | 0.26239 | 0.26239 | 0.26239 | 0.0 | 2.47 Comm | 0.35573 | 0.35573 | 0.35573 | 0.0 | 3.35 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0016186 | 0.0016186 | 0.0016186 | 0.0 | 0.02 Other | | 0.672 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945185 -185.58766 -185.58766 8.7497746 61.690755 -30.388396 -5.0530356 -185.58766 0 945200 -185.58782 -185.58782 -2.6936659 -10.61882 -2.9321488 5.4699714 -185.58782 0 945300 -185.58784 -185.58784 -0.15332941 -0.33022435 0.15471136 -0.28447526 -185.58784 0 945400 -185.58785 -185.58785 0.31305964 -0.03680669 0.43983144 0.53615417 -185.58785 0 945500 -185.58785 -185.58785 0.063281017 0.20530296 -0.13563487 0.12017496 -185.58785 0 945600 -185.58785 -185.58785 -0.069798575 -0.1694032 -0.10924464 0.06925211 -185.58785 0 945700 -185.58785 -185.58785 0.06730336 0.088129389 0.17319996 -0.059419265 -185.58785 0 945800 -185.58785 -185.58785 0.0019412911 -0.016803805 -0.010730232 0.03335791 -185.58785 0 945900 -185.58785 -185.58785 -0.0024788248 0.0039207843 0.0020577818 -0.01341504 -185.58785 0 946000 -185.58785 -185.58785 -0.00077094607 -0.00044352933 -0.0017644324 -0.00010487652 -185.58785 0 946100 -185.58785 -185.58785 -0.00028680203 3.754338e-05 -0.00064120006 -0.0002567494 -185.58785 0 946156 -185.58785 -185.58785 -0.00021347962 3.4783618e-05 -0.00028893142 -0.00038629106 -185.58785 0 Loop time of 12.4033 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.587657014 -185.58785066 -185.58785066 Force two-norm initial, final = 0.288556 2.0794e-06 Force max component initial, final = 0.257186 1.6106e-06 Final line search alpha, max atom move = 1 1.6106e-06 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.97 | 10.97 | 10.97 | 0.0 | 88.45 Neigh | 0.21571 | 0.21571 | 0.21571 | 0.0 | 1.74 Comm | 0.33 | 0.33 | 0.33 | 0.0 | 2.66 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.001935 | 0.001935 | 0.001935 | 0.0 | 0.02 Other | | 0.885 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 53 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 : 946156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946156 -185.61086 -185.61086 -1.975849 55.583315 -38.214222 -23.296639 -185.61086 0 946200 -185.6111 -185.6111 1.3816015 3.3456836 -3.0342476 3.8333685 -185.6111 0 946300 -185.61111 -185.61111 0.53606387 0.81404663 1.3374952 -0.54335022 -185.61111 0 946400 -185.61111 -185.61111 -0.024360531 -0.19869185 0.038696869 0.086913386 -185.61111 0 946500 -185.61111 -185.61111 -0.12166101 -0.0550872 -0.11941268 -0.19048315 -185.61111 0 946600 -185.61111 -185.61111 0.0052740644 0.011227164 0.0030138223 0.0015812066 -185.61111 0 946666 -185.61111 -185.61111 -0.0008232548 -0.0010887729 -0.0011200442 -0.00026094725 -185.61111 0 Loop time of 6.62541 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.610855537 -185.611106889 -185.611106889 Force two-norm initial, final = 0.298966 7.90073e-06 Force max component initial, final = 0.231741 4.67079e-06 Final line search alpha, max atom move = 1 4.67079e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8022 | 5.8022 | 5.8022 | 0.0 | 87.58 Neigh | 0.25265 | 0.25265 | 0.25265 | 0.0 | 3.81 Comm | 0.14341 | 0.14341 | 0.14341 | 0.0 | 2.16 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.02 Other | | 0.4259 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 946666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946666 -185.63306 -185.63306 -1.5752245 62.043575 -44.702071 -22.067177 -185.63306 0 946700 -185.6333 -185.6333 -2.8255986 -3.6295136 -3.6649306 -1.1823517 -185.6333 0 946800 -185.63331 -185.63331 -0.019205052 -0.54477768 -0.10042748 0.58759 -185.63331 0 946900 -185.63331 -185.63331 0.19507659 0.011781704 0.30833239 0.26511567 -185.63331 0 947000 -185.63331 -185.63331 0.008634061 -0.0014442776 0.017750243 0.0095962172 -185.63331 0 947100 -185.63331 -185.63331 -0.00016842753 0.0022807014 -0.0014943247 -0.0012916593 -185.63331 0 947200 -185.63331 -185.63331 -6.077195e-05 0.0001179214 -0.00055694166 0.00025670442 -185.63331 0 947300 -185.63331 -185.63331 -4.8663543e-05 -0.00074867418 0.00032619764 0.00027648591 -185.63331 0 947400 -185.63331 -185.63331 0.00014616857 0.00010353401 -0.00043498472 0.00076995641 -185.63331 0 947500 -185.63331 -185.63331 1.1859205e-06 1.447516e-06 1.2962335e-06 8.1401199e-07 -185.63331 0 947600 -185.63331 -185.63331 4.6169524e-07 -6.8254345e-09 5.5726903e-07 8.3464211e-07 -185.63331 0 947700 -185.63331 -185.63331 -1.1655431e-08 -8.508611e-10 -2.4929188e-08 -9.1862428e-09 -185.63331 0 947728 -185.63331 -185.63331 -1.4493407e-10 1.2773365e-10 7.8787828e-11 -6.413237e-10 -185.63331 0 Loop time of 13.3216 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.633057254 -185.633307402 -185.633307402 Force two-norm initial, final = 0.332997 5.49065e-12 Force max component initial, final = 0.25867 2.67401e-12 Final line search alpha, max atom move = 1 2.67401e-12 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.019 | 12.019 | 12.019 | 0.0 | 90.22 Neigh | 0.035514 | 0.035514 | 0.035514 | 0.0 | 0.27 Comm | 0.44999 | 0.44999 | 0.44999 | 0.0 | 3.38 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.018479 | 0.018479 | 0.018479 | 0.0 | 0.14 Other | | 0.7985 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 947728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947728 -185.65061 -185.65061 -6.0004593 60.580916 -50.08557 -28.496724 -185.65061 0 947800 -185.65083 -185.65083 -2.7123006 -3.1324009 -2.2564068 -2.7480943 -185.65083 0 947900 -185.65084 -185.65084 -0.021853362 -0.0090876355 -0.042772197 -0.013700253 -185.65084 0 948000 -185.65084 -185.65084 -0.057380953 -0.060982387 0.03989108 -0.15105155 -185.65084 0 948100 -185.65084 -185.65084 -1.9108822e-06 0.00022608393 5.8222664e-06 -0.00023763884 -185.65084 0 948200 -185.65084 -185.65084 -0.00019181846 -0.00029697253 -0.00011230931 -0.00016617352 -185.65084 0 948300 -185.65084 -185.65084 5.8557759e-09 3.6005505e-07 -3.9865308e-07 5.6165363e-08 -185.65084 0 948329 -185.65084 -185.65084 9.9559804e-10 -2.5866182e-09 4.7701036e-09 8.0330877e-10 -185.65084 0 Loop time of 7.95631 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.650611771 -185.650838808 -185.650838808 Force two-norm initial, final = 0.349348 2.10621e-10 Force max component initial, final = 0.252568 4.31973e-11 Final line search alpha, max atom move = 0.5 2.15987e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6622 | 6.6622 | 6.6622 | 0.0 | 83.73 Neigh | 0.44526 | 0.44526 | 0.44526 | 0.0 | 5.60 Comm | 0.15469 | 0.15469 | 0.15469 | 0.0 | 1.94 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.017594 | 0.017594 | 0.017594 | 0.0 | 0.22 Other | | 0.6764 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 86 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948329 -185.65973 -185.65973 -3.027978 59.012045 -53.353267 -14.742712 -185.65973 0 948400 -185.65986 -185.65986 -0.050621575 2.8140953 -1.8088315 -1.1571285 -185.65986 0 948500 -185.65986 -185.65986 -0.042635739 -0.14064971 0.17469231 -0.16194981 -185.65986 0 948600 -185.65986 -185.65986 0.13552078 0.18547715 -0.052378816 0.27346399 -185.65986 0 948700 -185.65986 -185.65986 0.013179588 0.067089077 -0.030036511 0.002486197 -185.65986 0 948800 -185.65986 -185.65986 0.00028050546 0.000347717 0.001121679 -0.00062787964 -185.65986 0 948835 -185.65986 -185.65986 4.9293401e-08 1.0883867e-05 3.8435498e-06 -1.4579536e-05 -185.65986 0 Loop time of 6.47523 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.659729754 -185.659858207 -185.659858207 Force two-norm initial, final = 0.337539 2.65111e-07 Force max component initial, final = 0.246015 6.07828e-08 Final line search alpha, max atom move = 0.5 3.03914e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5181 | 5.5181 | 5.5181 | 0.0 | 85.22 Neigh | 0.085498 | 0.085498 | 0.085498 | 0.0 | 1.32 Comm | 0.22795 | 0.22795 | 0.22795 | 0.0 | 3.52 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.02 Other | | 0.6424 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22545 ave 22545 max 22545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22545 Ave neighs/atom = 194.353 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948835 -185.65692 -185.65692 1.0340382 52.943782 -54.612448 4.7707803 -185.65692 0 948900 -185.65701 -185.65701 -0.035003227 -0.042043526 -0.02766183 -0.035304326 -185.65701 0 949000 -185.65701 -185.65701 0.039312046 0.050480221 0.031554599 0.035901319 -185.65701 0 949100 -185.65701 -185.65701 -0.012179916 -0.0098377541 -0.015467558 -0.011234435 -185.65701 0 949200 -185.65701 -185.65701 -0.0041827973 -0.01356263 -0.011027441 0.01204168 -185.65701 0 949300 -185.65701 -185.65701 -0.0018238752 -0.0014589095 -0.0010548952 -0.0029578208 -185.65701 0 949334 -185.65701 -185.65701 -0.00042292522 0.002363625 -0.0010181432 -0.0026142574 -185.65701 0 Loop time of 6.3246 on 1 procs for 499 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 = -185.656920908 -185.657009798 -185.657009798 Force two-norm initial, final = 0.31778 1.53432e-05 Force max component initial, final = 0.227668 1.08982e-05 Final line search alpha, max atom move = 1 1.08982e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.701 | 5.701 | 5.701 | 0.0 | 90.14 Neigh | 0.0074799 | 0.0074799 | 0.0074799 | 0.0 | 0.12 Comm | 0.16922 | 0.16922 | 0.16922 | 0.0 | 2.68 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.34 Other | | 0.4253 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949334 -185.63952 -185.63952 5.9617817 42.619028 -53.741439 29.007757 -185.63952 0 949400 -185.63973 -185.63973 -0.81022356 -0.75029762 -1.8265008 0.14612771 -185.63973 0 949500 -185.63974 -185.63974 0.099083268 -0.033230584 0.34004139 -0.0095610047 -185.63974 0 949600 -185.63974 -185.63974 0.0029699815 0.013179178 -0.028350835 0.024081602 -185.63974 0 949700 -185.63974 -185.63974 0.0096891281 -0.0086689652 -0.001797079 0.039533429 -185.63974 0 949800 -185.63974 -185.63974 -0.0020021326 -0.010684732 -0.0050625707 0.0097409046 -185.63974 0 949900 -185.63974 -185.63974 -0.0014504419 -0.0088064836 0.0042833771 0.00017178096 -185.63974 0 950000 -185.63974 -185.63974 -0.0074034138 -0.0045077191 -0.01275978 -0.0049427421 -185.63974 0 950100 -185.63974 -185.63974 -8.3631743e-06 -8.4431022e-05 6.0312937e-05 -9.7143792e-07 -185.63974 0 950131 -185.63974 -185.63974 -1.90693e-05 -5.0265549e-05 -6.0007299e-05 5.3064949e-05 -185.63974 0 Loop time of 10.3097 on 1 procs for 797 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.639518734 -185.639737726 -185.639737726 Force two-norm initial, final = 0.311418 3.9814e-07 Force max component initial, final = 0.224039 2.50257e-07 Final line search alpha, max atom move = 1 2.50257e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7373 | 8.7373 | 8.7373 | 0.0 | 84.75 Neigh | 0.40664 | 0.40664 | 0.40664 | 0.0 | 3.94 Comm | 0.3638 | 0.3638 | 0.3638 | 0.0 | 3.53 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 0.02 Other | | 0.7999 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950131 -185.60622 -185.60622 11.365665 28.854468 -50.840971 56.0835 -185.60622 0 950200 -185.60681 -185.60681 0.11579595 -0.76481278 -0.49461001 1.6068106 -185.60681 0 950300 -185.60682 -185.60682 0.048080384 0.064026856 0.083334773 -0.003120475 -185.60682 0 950400 -185.60682 -185.60682 -0.046459481 -0.0085120862 -0.096761735 -0.034104621 -185.60682 0 950500 -185.60682 -185.60682 0.013698209 0.011543741 0.013956486 0.0155944 -185.60682 0 950600 -185.60682 -185.60682 -0.0015230276 0.0036372988 -0.0084668455 0.00026046391 -185.60682 0 950700 -185.60682 -185.60682 -1.7088247e-06 7.2774262e-06 -8.0274743e-06 -4.376426e-06 -185.60682 0 950800 -185.60682 -185.60682 1.4353382e-07 3.3015019e-08 4.8007397e-07 -8.2487517e-08 -185.60682 0 950900 -185.60682 -185.60682 1.5106502e-09 3.6669933e-09 9.1187855e-09 -8.2538282e-09 -185.60682 0 950943 -185.60682 -185.60682 6.0746858e-09 9.8170923e-09 1.585765e-10 8.2483887e-09 -185.60682 0 Loop time of 10.5054 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 = -185.606223216 -185.606820567 -185.606820567 Force two-norm initial, final = 0.340875 5.35274e-11 Force max component initial, final = 0.233814 4.09251e-11 Final line search alpha, max atom move = 1 4.09251e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1337 | 9.1337 | 9.1337 | 0.0 | 86.94 Neigh | 0.40832 | 0.40832 | 0.40832 | 0.0 | 3.89 Comm | 0.23813 | 0.23813 | 0.23813 | 0.0 | 2.27 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.02 Other | | 0.7233 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950943 -185.55759 -185.55759 10.561085 10.754919 -48.446353 69.374688 -185.55759 0 951000 -185.55862 -185.55862 -6.3625784 -6.3905754 -5.1641543 -7.5330055 -185.55862 0 951100 -185.55866 -185.55866 -1.5955515 -1.3049418 -1.8352133 -1.6464992 -185.55866 0 951200 -185.55866 -185.55866 -0.19280374 -0.010470612 -0.40616872 -0.16177188 -185.55866 0 951300 -185.55867 -185.55867 -0.23254811 -0.21441849 -0.16334168 -0.31988417 -185.55867 0 951400 -185.55867 -185.55867 0.1731146 0.083443538 0.18323117 0.25266909 -185.55867 0 951500 -185.55867 -185.55867 0.039316645 0.1371334 -0.01342875 -0.0057547151 -185.55867 0 951600 -185.55867 -185.55867 -0.064560015 0.034291126 -0.11081454 -0.11715663 -185.55867 0 951700 -185.55867 -185.55867 -0.046207654 -0.092123663 -0.061417081 0.014917782 -185.55867 0 951800 -185.55867 -185.55867 -0.00047038286 -0.001763633 0.0079873395 -0.0076348551 -185.55867 0 951900 -185.55867 -185.55867 -0.0072429548 0.025583551 -0.026588778 -0.020723638 -185.55867 0 951970 -185.55867 -185.55867 -0.00063622608 -0.0014357459 -0.00030177827 -0.00017115402 -185.55867 0 Loop time of 13.5349 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.557591796 -185.558672186 -185.558672186 Force two-norm initial, final = 0.361832 8.60864e-06 Force max component initial, final = 0.289253 5.98682e-06 Final line search alpha, max atom move = 1 5.98682e-06 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.44 | 11.44 | 11.44 | 0.0 | 84.53 Neigh | 0.64148 | 0.64148 | 0.64148 | 0.0 | 4.74 Comm | 0.39698 | 0.39698 | 0.39698 | 0.0 | 2.93 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.0020943 | 0.0020943 | 0.0020943 | 0.0 | 0.02 Other | | 1.054 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 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 : 951970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951970 -185.49562 -185.49562 15.277505 -5.3179491 -42.787033 93.937496 -185.49562 0 952000 -185.49722 -185.49722 -9.3666995 -6.7067803 -12.434393 -8.9589247 -185.49722 0 952100 -185.49735 -185.49735 0.58146904 2.4340899 0.18919738 -0.87888013 -185.49735 0 952200 -185.49738 -185.49738 1.5406384 3.1072604 1.020286 0.49436875 -185.49738 0 952300 -185.49738 -185.49738 0.048447275 -0.085280538 0.16274598 0.067876379 -185.49738 0 952400 -185.49738 -185.49738 0.019573515 0.025507346 -0.0056358632 0.038849062 -185.49738 0 952500 -185.49738 -185.49738 0.0074446762 0.008815391 0.0038879251 0.0096307125 -185.49738 0 952600 -185.49738 -185.49738 0.0016265313 -0.0070934766 0.0047681624 0.007204908 -185.49738 0 952700 -185.49738 -185.49738 0.0065003047 0.0044719791 0.0027494039 0.012279531 -185.49738 0 952800 -185.49738 -185.49738 1.3823919e-08 1.6711426e-07 -1.0640386e-07 -1.9238645e-08 -185.49738 0 952900 -185.49738 -185.49738 2.0445062e-09 7.5898897e-11 6.9587937e-09 -9.011739e-10 -185.49738 0 952909 -185.49738 -185.49738 -1.1675965e-08 4.2897436e-08 -5.6061585e-08 -2.1863747e-08 -185.49738 0 Loop time of 12.3803 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 = -185.495623598 -185.497380093 -185.497380093 Force two-norm initial, final = 0.439546 3.2977e-10 Force max component initial, final = 0.391722 2.33852e-10 Final line search alpha, max atom move = 1 2.33852e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 87.92 Neigh | 0.60034 | 0.60034 | 0.60034 | 0.0 | 4.85 Comm | 0.37551 | 0.37551 | 0.37551 | 0.0 | 3.03 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 0.02 Other | | 0.517 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 153 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952909 -185.42338 -185.42338 23.203818 -15.746097 -34.208347 119.5659 -185.42338 0 953000 -185.42592 -185.42592 4.2250508 6.4287506 6.4002815 -0.15387984 -185.42592 0 953100 -185.42599 -185.42599 -3.2389004 -2.7560236 -2.8903113 -4.0703665 -185.42599 0 953200 -185.42601 -185.42601 -3.9955001 -4.1361243 -4.10123 -3.7491459 -185.42601 0 953300 -185.42602 -185.42602 0.40614029 0.28672725 0.34927647 0.58241715 -185.42602 0 953400 -185.42603 -185.42603 -0.043680436 -0.049588476 -0.0057210407 -0.075731791 -185.42603 0 953500 -185.42603 -185.42603 0.0084110186 -0.0052214722 0.10989151 -0.079436985 -185.42603 0 953600 -185.42603 -185.42603 0.054034576 0.088741542 0.036805615 0.03655657 -185.42603 0 953700 -185.42603 -185.42603 7.1767843e-05 0.00067766113 -9.0907111e-05 -0.00037145049 -185.42603 0 953800 -185.42603 -185.42603 7.814004e-05 9.1158466e-05 8.0062287e-05 6.3199367e-05 -185.42603 0 953900 -185.42603 -185.42603 1.3350618e-07 -1.8195549e-07 1.931089e-06 -1.348615e-06 -185.42603 0 954000 -185.42603 -185.42603 1.5221688e-08 -5.8075635e-09 5.7227688e-09 4.5749859e-08 -185.42603 0 954085 -185.42603 -185.42603 2.1161816e-09 3.1087124e-09 6.1676734e-09 -2.927841e-09 -185.42603 0 Loop time of 16.8009 on 1 procs for 1176 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.423379513 -185.426026261 -185.426026261 Force two-norm initial, final = 0.532735 3.1877e-11 Force max component initial, final = 0.498661 2.5732e-11 Final line search alpha, max atom move = 1 2.5732e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.515 | 13.515 | 13.515 | 0.0 | 80.44 Neigh | 1.6894 | 1.6894 | 1.6894 | 0.0 | 10.06 Comm | 0.6435 | 0.6435 | 0.6435 | 0.0 | 3.83 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0024302 | 0.0024302 | 0.0024302 | 0.0 | 0.01 Other | | 0.95 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 436 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954085 -185.34564 -185.34564 25.524596 -25.082281 -27.331789 128.98786 -185.34564 0 954100 -185.34795 -185.34795 -32.716661 -29.335993 -27.213514 -41.600476 -185.34795 0 954200 -185.34856 -185.34856 -2.4703808 -2.6738392 -3.715293 -1.0220103 -185.34856 0 954300 -185.34867 -185.34867 -1.7508441 -3.7723872 -3.1618683 1.6817233 -185.34867 0 954400 -185.34873 -185.34873 1.1919308 2.3344342 2.3616377 -1.1202794 -185.34873 0 954500 -185.34874 -185.34874 0.17244962 0.16751552 0.18156298 0.16827036 -185.34874 0 954600 -185.34874 -185.34874 0.051395663 0.11207037 0.065979993 -0.023863378 -185.34874 0 954700 -185.34874 -185.34874 -0.022744711 -0.025896857 -0.032396708 -0.0099405692 -185.34874 0 954800 -185.34874 -185.34874 -0.0012619588 -0.025226264 0.026998488 -0.0055581007 -185.34874 0 954900 -185.34874 -185.34874 -2.5373443e-05 -7.8410893e-06 -1.1099391e-05 -5.7179848e-05 -185.34874 0 954912 -185.34874 -185.34874 -4.0269148e-05 3.2509053e-05 -0.00021580468 6.2488187e-05 -185.34874 0 Loop time of 12.4831 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.345640537 -185.348737729 -185.348737729 Force two-norm initial, final = 0.571088 9.84403e-07 Force max component initial, final = 0.538089 9.00607e-07 Final line search alpha, max atom move = 1 9.00607e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4947 | 9.4947 | 9.4947 | 0.0 | 76.06 Neigh | 1.9581 | 1.9581 | 1.9581 | 0.0 | 15.69 Comm | 0.33329 | 0.33329 | 0.33329 | 0.0 | 2.67 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 0.01 Other | | 0.695 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 443 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954912 -185.26662 -185.26662 24.240401 -37.752905 -23.584634 134.05874 -185.26662 0 955000 -185.26965 -185.26965 -3.3866636 -0.22016804 1.8043442 -11.744167 -185.26965 0 955100 -185.26982 -185.26982 1.233271 0.14905819 -0.17228227 3.7230372 -185.26982 0 955200 -185.26984 -185.26984 0.93783792 0.27705314 -0.50755408 3.0440147 -185.26984 0 955300 -185.26985 -185.26985 0.075892438 -0.17921496 0.57021987 -0.1633276 -185.26985 0 955400 -185.26985 -185.26985 0.02016432 0.066531664 0.082810121 -0.088848824 -185.26985 0 955500 -185.26985 -185.26985 0.0060940346 -0.0037930107 -0.0081039401 0.030179055 -185.26985 0 955600 -185.26985 -185.26985 -0.023653894 -0.032690926 -0.014884478 -0.023386277 -185.26985 0 955640 -185.26985 -185.26985 0.00013382768 -0.00024449658 -0.00041901186 0.0010649915 -185.26985 0 Loop time of 11.7595 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 = -185.266617902 -185.269848202 -185.269848202 Force two-norm initial, final = 0.600684 6.5468e-06 Force max component initial, final = 0.559437 4.44338e-06 Final line search alpha, max atom move = 1 4.44338e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3249 | 8.3249 | 8.3249 | 0.0 | 70.79 Neigh | 2.4483 | 2.4483 | 2.4483 | 0.0 | 20.82 Comm | 0.41696 | 0.41696 | 0.41696 | 0.0 | 3.55 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.021918 | 0.021918 | 0.021918 | 0.0 | 0.19 Other | | 0.5472 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 553 Dangerous builds = 488 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955640 -185.19027 -185.19027 29.534867 -39.233085 -17.281079 145.11877 -185.19027 0 955700 -185.19334 -185.19334 -0.19052114 0.53569328 0.0011652522 -1.108422 -185.19334 0 955800 -185.19348 -185.19348 -0.56253356 -0.62456194 -0.39764166 -0.6653971 -185.19348 0 955900 -185.19349 -185.19349 0.073229209 -0.050686644 -0.72944808 0.99982235 -185.19349 0 956000 -185.19349 -185.19349 -0.038889076 -0.019960638 -0.004502706 -0.092203885 -185.19349 0 956100 -185.19349 -185.19349 -0.009859211 0.034845573 -0.0097126053 -0.0547106 -185.19349 0 956200 -185.19349 -185.19349 0.041930005 0.57397613 0.037625908 -0.48581202 -185.19349 0 956300 -185.19349 -185.19349 0.018477938 0.0056108063 0.028913154 0.020909852 -185.19349 0 956400 -185.19349 -185.19349 -0.0068575707 0.00016635003 0.0084468739 -0.029185936 -185.19349 0 956500 -185.19349 -185.19349 -0.00039246242 -0.0029739959 0.00051401413 0.0012825945 -185.19349 0 956600 -185.19349 -185.19349 -0.00020616365 -0.00018423297 -9.1095921e-05 -0.00034316205 -185.19349 0 956700 -185.19349 -185.19349 3.6969144e-06 0.00017842425 -2.0919638e-05 -0.00014641387 -185.19349 0 956800 -185.19349 -185.19349 -5.1973526e-06 -4.2896018e-05 1.3032426e-05 1.4271534e-05 -185.19349 0 956900 -185.19349 -185.19349 -1.6880839e-07 1.9041543e-07 -4.7316874e-07 -2.2367186e-07 -185.19349 0 957000 -185.19349 -185.19349 4.3330628e-08 8.7672208e-08 -3.3676843e-08 7.5996518e-08 -185.19349 0 957090 -185.19349 -185.19349 1.0697825e-08 2.5549616e-09 1.483064e-08 1.4707874e-08 -185.19349 0 Loop time of 18.7408 on 1 procs for 1450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.190271708 -185.193493779 -185.193493779 Force two-norm initial, final = 0.642101 8.9555e-11 Force max component initial, final = 0.605833 6.19372e-11 Final line search alpha, max atom move = 1 6.19372e-11 Iterations, force evaluations = 1450 2899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.22 | 16.22 | 16.22 | 0.0 | 86.55 Neigh | 0.75941 | 0.75941 | 0.75941 | 0.0 | 4.05 Comm | 0.44252 | 0.44252 | 0.44252 | 0.0 | 2.36 Output | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.00 Modify | 0.023416 | 0.023416 | 0.023416 | 0.0 | 0.12 Other | | 1.295 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 143 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957090 -185.19042 -185.19042 3.0857166 -4.7373933 -2.0987255 16.093269 -185.19042 0 957100 -185.19043 -185.19043 1.8433045 -0.078324396 -1.7331743 7.3414123 -185.19043 0 957200 -185.19044 -185.19044 0.64901932 0.92064798 0.44630802 0.58010195 -185.19044 0 957300 -185.19044 -185.19044 0.023098513 0.017176261 -0.019652353 0.07177163 -185.19044 0 957400 -185.19044 -185.19044 0.032414966 0.091061407 0.044844039 -0.038660547 -185.19044 0 957500 -185.19044 -185.19044 -7.2729767e-05 -0.00012782707 -7.3339e-05 -1.7023232e-05 -185.19044 0 957600 -185.19044 -185.19044 -6.7999165e-06 -5.9875652e-05 1.345834e-05 2.6017563e-05 -185.19044 0 957611 -185.19044 -185.19044 3.667877e-05 8.7623226e-05 3.0464832e-05 -8.051749e-06 -185.19044 0 Loop time of 6.62683 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.190424447 -185.190441399 -185.190441399 Force two-norm initial, final = 0.0708414 3.99869e-07 Force max component initial, final = 0.0672121 3.65972e-07 Final line search alpha, max atom move = 1 3.65972e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1061 | 6.1061 | 6.1061 | 0.0 | 92.14 Neigh | 0.038333 | 0.038333 | 0.038333 | 0.0 | 0.58 Comm | 0.1671 | 0.1671 | 0.1671 | 0.0 | 2.52 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.02 Other | | 0.314 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957611 -185.1161 -185.1161 21.792965 -36.939193 -15.820592 118.13868 -185.1161 0 957700 -185.1188 -185.1188 -3.0896086 -5.9891102 -0.37162529 -2.9080903 -185.1188 0 957800 -185.11886 -185.11886 -0.43788486 -0.22278072 -0.33968002 -0.75119382 -185.11886 0 957900 -185.11887 -185.11887 0.082614921 0.17866948 0.14038201 -0.071206728 -185.11887 0 958000 -185.11887 -185.11887 0.048850529 0.096608691 0.24291331 -0.19297042 -185.11887 0 958100 -185.11887 -185.11887 0.033356956 0.095377394 0.025889515 -0.021196042 -185.11887 0 958200 -185.11887 -185.11887 0.030075803 0.030961701 0.018315102 0.040950607 -185.11887 0 958300 -185.11887 -185.11887 -5.8073525e-05 -0.0016605855 -0.00078879053 0.0022751555 -185.11887 0 958400 -185.11887 -185.11887 -0.0005801487 -0.0016726963 -0.0030361677 0.002968418 -185.11887 0 958500 -185.11887 -185.11887 -1.4195787e-05 -7.5650204e-05 6.3888161e-05 -3.0825318e-05 -185.11887 0 958600 -185.11887 -185.11887 -5.0741157e-06 -4.42635e-06 -4.3046194e-06 -6.4913777e-06 -185.11887 0 958622 -185.11887 -185.11887 -3.8398471e-07 -2.6468146e-06 3.7079189e-06 -2.2130584e-06 -185.11887 0 Loop time of 13.6944 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.116104563 -185.118874293 -185.118874293 Force two-norm initial, final = 0.53204 2.236e-08 Force max component initial, final = 0.493411 1.54909e-08 Final line search alpha, max atom move = 1 1.54909e-08 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.881 | 11.881 | 11.881 | 0.0 | 86.76 Neigh | 0.57774 | 0.57774 | 0.57774 | 0.0 | 4.22 Comm | 0.52789 | 0.52789 | 0.52789 | 0.0 | 3.85 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0020766 | 0.0020766 | 0.0020766 | 0.0 | 0.02 Other | | 0.7057 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 220 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 : 958622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958622 -185.0514 -185.0514 3.5226969 -62.308337 -15.823926 88.700354 -185.0514 0 958700 -185.0533 -185.0533 2.9793849 5.9196025 4.3212679 -1.3027157 -185.0533 0 958800 -185.05333 -185.05333 1.2259556 2.874971 3.1329071 -2.3300114 -185.05333 0 958900 -185.05336 -185.05336 0.89177685 1.9598388 1.7705477 -1.0550559 -185.05336 0 959000 -185.05336 -185.05336 -0.078676846 -0.052850914 -0.098256724 -0.084922901 -185.05336 0 959100 -185.05336 -185.05336 0.088355063 0.076040209 -0.056689076 0.24571406 -185.05336 0 959200 -185.05336 -185.05336 0.064193514 0.039110018 -0.011391726 0.16486225 -185.05336 0 959300 -185.05336 -185.05336 -0.024587074 -0.00095984883 -0.002222131 -0.070579243 -185.05336 0 959400 -185.05336 -185.05336 -0.0040967097 -0.036735628 -0.10285098 0.12729648 -185.05336 0 959500 -185.05336 -185.05336 -0.035147041 -0.050811752 -0.011560538 -0.043068833 -185.05336 0 959600 -185.05336 -185.05336 0.01950742 0.033910428 0.0083885433 0.016223287 -185.05336 0 959700 -185.05336 -185.05336 -0.0069751838 -0.025969082 -0.015426141 0.020469672 -185.05336 0 959800 -185.05336 -185.05336 -7.7616336e-05 -8.871555e-05 -0.00012264812 -2.1485338e-05 -185.05336 0 959900 -185.05336 -185.05336 -4.8930126e-07 1.3152787e-06 -1.5370099e-06 -1.2461726e-06 -185.05336 0 960000 -185.05336 -185.05336 -1.6230169e-09 -1.334827e-09 -6.213588e-09 2.6793644e-09 -185.05336 0 960100 -185.05336 -185.05336 -5.9538785e-09 -9.0757842e-09 -7.3514799e-09 -1.4343714e-09 -185.05336 0 960200 -185.05336 -185.05336 5.5897852e-10 -7.4605868e-11 9.4597262e-10 8.0556879e-10 -185.05336 0 960246 -185.05336 -185.05336 3.1717319e-10 8.6941926e-10 4.8868947e-10 -4.0658915e-10 -185.05336 0 Loop time of 22.1492 on 1 procs for 1624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.051399319 -185.053364969 -185.053364969 Force two-norm initial, final = 0.467138 4.54814e-12 Force max component initial, final = 0.370586 3.6339e-12 Final line search alpha, max atom move = 1 3.6339e-12 Iterations, force evaluations = 1624 3247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.335 | 18.335 | 18.335 | 0.0 | 82.78 Neigh | 1.9483 | 1.9483 | 1.9483 | 0.0 | 8.80 Comm | 0.54209 | 0.54209 | 0.54209 | 0.0 | 2.45 Output | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.00 Modify | 0.0032575 | 0.0032575 | 0.0032575 | 0.0 | 0.01 Other | | 1.32 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 416 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960246 -184.99471 -184.99471 10.682785 -50.00035 -10.072492 92.121197 -184.99471 0 960300 -184.99614 -184.99614 0.024748855 0.055894727 3.4721099 -3.4537581 -184.99614 0 960400 -184.99623 -184.99623 0.4767631 0.84801301 0.75605337 -0.17377707 -184.99623 0 960500 -184.99624 -184.99624 0.63585835 0.7291203 0.66831926 0.5101355 -184.99624 0 960600 -184.99624 -184.99624 0.055037091 -0.074583925 0.42256679 -0.18287159 -184.99624 0 960700 -184.99624 -184.99624 -0.013075786 -0.033623929 0.0088936467 -0.014497076 -184.99624 0 960800 -184.99624 -184.99624 -0.0024185512 -0.0055090936 0.038924668 -0.040671228 -184.99624 0 960900 -184.99624 -184.99624 0.04790832 0.034448153 0.0828366 0.026440209 -184.99624 0 961000 -184.99624 -184.99624 0.0052176161 0.006415342 0.0046720377 0.0045654687 -184.99624 0 961100 -184.99624 -184.99624 3.1212613e-06 5.0103826e-05 4.2566831e-05 -8.3306873e-05 -184.99624 0 961145 -184.99624 -184.99624 8.5099841e-06 1.1922437e-05 1.2781195e-05 8.263194e-07 -184.99624 0 Loop time of 12.2236 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 = -184.994705872 -184.996244138 -184.996244138 Force two-norm initial, final = 0.447782 7.39875e-08 Force max component initial, final = 0.384943 5.34148e-08 Final line search alpha, max atom move = 1 5.34148e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.009 | 10.009 | 10.009 | 0.0 | 81.88 Neigh | 1.1505 | 1.1505 | 1.1505 | 0.0 | 9.41 Comm | 0.26421 | 0.26421 | 0.26421 | 0.0 | 2.16 Output | 0.020752 | 0.020752 | 0.020752 | 0.0 | 0.17 Modify | 0.022238 | 0.022238 | 0.022238 | 0.0 | 0.18 Other | | 0.7571 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 218 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961145 -184.94795 -184.94795 -0.98484718 -52.908 -17.407594 67.361052 -184.94795 0 961200 -184.94882 -184.94882 0.19514474 2.1248599 -2.0054946 0.4660689 -184.94882 0 961300 -184.94885 -184.94885 -2.5694737 -3.263434 -2.5587839 -1.8862031 -184.94885 0 961400 -184.94885 -184.94885 0.024465122 0.028172812 0.048315625 -0.0030930701 -184.94885 0 961500 -184.94885 -184.94885 0.026852023 0.021718601 0.03011219 0.028725277 -184.94885 0 961600 -184.94885 -184.94885 0.0011445278 0.0016802401 0.00046506649 0.001288277 -184.94885 0 961661 -184.94885 -184.94885 0.001544039 0.0018030386 0.0017395198 0.0010895586 -184.94885 0 Loop time of 7.16142 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.947947061 -184.948850306 -184.948850306 Force two-norm initial, final = 0.371293 1.15441e-05 Force max component initial, final = 0.281533 7.53761e-06 Final line search alpha, max atom move = 1 7.53761e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6099 | 5.6099 | 5.6099 | 0.0 | 78.34 Neigh | 0.96022 | 0.96022 | 0.96022 | 0.0 | 13.41 Comm | 0.10934 | 0.10934 | 0.10934 | 0.0 | 1.53 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.01 Other | | 0.4807 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22380 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 192.931 Neighbor list builds = 148 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961661 -184.91128 -184.91128 5.4814538 -29.665681 -10.103127 56.21317 -184.91128 0 961700 -184.91182 -184.91182 -1.2517733 -2.2894198 -0.23612599 -1.2297742 -184.91182 0 961800 -184.91185 -184.91185 0.19140182 -0.58016545 -0.086720376 1.2410913 -184.91185 0 961900 -184.91186 -184.91186 0.13695203 0.28005271 0.17338804 -0.04258466 -184.91186 0 962000 -184.91186 -184.91186 -0.089699189 0.32080311 -0.39161548 -0.1982852 -184.91186 0 962100 -184.91186 -184.91186 0.016098689 0.013582939 0.03422222 0.00049090889 -184.91186 0 962200 -184.91186 -184.91186 0.0068795015 0.005215374 0.0013754948 0.014047636 -184.91186 0 962300 -184.91186 -184.91186 -0.0026408017 -0.0073840468 -0.00062792112 8.9562715e-05 -184.91186 0 962400 -184.91186 -184.91186 0.0032281955 0.0085879009 0.011478857 -0.010382171 -184.91186 0 962451 -184.91186 -184.91186 -0.00016845579 -0.00023505228 -0.00038478093 0.00011446585 -184.91186 0 Loop time of 10.7398 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.911276202 -184.911860266 -184.911860266 Force two-norm initial, final = 0.274123 2.23041e-06 Force max component initial, final = 0.234949 1.60834e-06 Final line search alpha, max atom move = 1 1.60834e-06 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9174 | 8.9174 | 8.9174 | 0.0 | 83.03 Neigh | 0.83468 | 0.83468 | 0.83468 | 0.0 | 7.77 Comm | 0.28909 | 0.28909 | 0.28909 | 0.0 | 2.69 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0015996 | 0.0015996 | 0.0015996 | 0.0 | 0.01 Other | | 0.6967 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22380 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 192.931 Neighbor list builds = 186 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 : 962451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962451 -184.8861 -184.8861 3.3160614 -19.838215 -16.182186 45.968586 -184.8861 0 962500 -184.88638 -184.88638 0.029866104 -0.18363523 -0.07251333 0.34574687 -184.88638 0 962600 -184.8864 -184.8864 0.18044709 0.19890525 0.1886988 0.15373721 -184.8864 0 962700 -184.8864 -184.8864 -0.11509348 -0.10181824 -0.049460206 -0.19400201 -184.8864 0 962800 -184.8864 -184.8864 0.010447049 0.066316293 0.054855492 -0.089830637 -184.8864 0 962900 -184.8864 -184.8864 -0.0011576893 0.021152874 -0.0015434959 -0.023082446 -184.8864 0 963000 -184.8864 -184.8864 -0.029978769 0.018102833 -0.067639087 -0.040400054 -184.8864 0 963090 -184.8864 -184.8864 -0.0013909518 -0.0098687074 0.0078583407 -0.0021624886 -184.8864 0 Loop time of 8.41217 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.886097057 -184.88639866 -184.88639866 Force two-norm initial, final = 0.222937 5.51867e-05 Force max component initial, final = 0.192147 4.12556e-05 Final line search alpha, max atom move = 1 4.12556e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3465 | 7.3465 | 7.3465 | 0.0 | 87.33 Neigh | 0.49943 | 0.49943 | 0.49943 | 0.0 | 5.94 Comm | 0.19333 | 0.19333 | 0.19333 | 0.0 | 2.30 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.02 Other | | 0.3714 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22380 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 192.931 Neighbor list builds = 88 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 : 963090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963090 -184.87358 -184.87358 -1.5301355 -26.691621 -4.3970552 26.49827 -184.87358 0 963100 -184.87366 -184.87366 1.5643924 0.50529319 3.3598279 0.82805622 -184.87366 0 963200 -184.87368 -184.87368 0.10883235 -0.35557194 -0.059439955 0.74150894 -184.87368 0 963300 -184.87368 -184.87368 -0.050956494 -0.17138373 -0.19793919 0.21645343 -184.87368 0 963400 -184.87368 -184.87368 0.30875128 0.42978061 0.74243566 -0.24596243 -184.87368 0 963500 -184.87368 -184.87368 -0.010192964 -0.021933193 -0.007303597 -0.0013421007 -184.87368 0 963600 -184.87368 -184.87368 -0.0011957092 -0.00048968107 -0.002531834 -0.00056561246 -184.87368 0 963669 -184.87368 -184.87368 0.00017537556 0.00036371822 -0.0004128976 0.00057530606 -184.87368 0 Loop time of 7.43011 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.873579814 -184.873678088 -184.873678088 Force two-norm initial, final = 0.159379 3.37746e-06 Force max component initial, final = 0.111576 2.40466e-06 Final line search alpha, max atom move = 1 2.40466e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6005 | 6.6005 | 6.6005 | 0.0 | 88.83 Neigh | 0.13903 | 0.13903 | 0.13903 | 0.0 | 1.87 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 1.47 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.037882 | 0.037882 | 0.037882 | 0.0 | 0.51 Other | | 0.5432 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22376 ave 22376 max 22376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22376 Ave neighs/atom = 192.897 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963669 -184.87296 -184.87296 2.2701955 -0.51145881 0.86733659 6.4547088 -184.87296 0 963700 -184.87297 -184.87297 0.24106799 -0.37551654 0.54451523 0.55420529 -184.87297 0 963800 -184.87297 -184.87297 -0.035778365 -0.14485717 -0.047579297 0.085101367 -184.87297 0 963900 -184.87297 -184.87297 -0.013098998 -0.022441437 -0.0050006991 -0.011854858 -184.87297 0 963976 -184.87297 -184.87297 0.00058333834 0.00022182853 -0.00039963614 0.0019278226 -184.87297 0 Loop time of 3.88799 on 1 procs for 307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.872961109 -184.872967541 -184.872967541 Force two-norm initial, final = 0.0278533 8.30124e-06 Force max component initial, final = 0.026982 8.05869e-06 Final line search alpha, max atom move = 1 8.05869e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4695 | 3.4695 | 3.4695 | 0.0 | 89.24 Neigh | 0.025521 | 0.025521 | 0.025521 | 0.0 | 0.66 Comm | 0.13466 | 0.13466 | 0.13466 | 0.0 | 3.46 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.02 Other | | 0.2575 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963976 -184.88426 -184.88426 8.0992856 28.224763 5.9704838 -9.8973899 -184.88426 0 964000 -184.8843 -184.8843 0.20285625 0.24962048 0.017975113 0.34097314 -184.8843 0 964100 -184.8843 -184.8843 -0.018049145 0.15114364 -0.48268873 0.27739765 -184.8843 0 964200 -184.8843 -184.8843 0.0017869591 0.017501309 -0.0045064568 -0.0076339743 -184.8843 0 964300 -184.8843 -184.8843 -0.036246294 -0.010765189 -0.038404183 -0.059569511 -184.8843 0 964400 -184.8843 -184.8843 -0.0058249656 -0.0022674695 -0.010709334 -0.0044980928 -184.8843 0 964500 -184.8843 -184.8843 -0.0017085262 -0.0092706243 0.0003021199 0.0038429257 -184.8843 0 964572 -184.8843 -184.8843 -0.0053134563 -0.0091313928 -0.0015869208 -0.0052220552 -184.8843 0 Loop time of 7.51702 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.884259555 -184.884304179 -184.884304179 Force two-norm initial, final = 0.128249 4.90826e-05 Force max component initial, final = 0.117988 3.81694e-05 Final line search alpha, max atom move = 1 3.81694e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.741 | 6.741 | 6.741 | 0.0 | 89.68 Neigh | 0.06486 | 0.06486 | 0.06486 | 0.0 | 0.86 Comm | 0.1816 | 0.1816 | 0.1816 | 0.0 | 2.42 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.02 Other | | 0.5281 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964572 -184.90782 -184.90782 3.5392322 30.341892 17.309543 -37.033739 -184.90782 0 964600 -184.90804 -184.90804 1.5371343 2.508992 -0.33300534 2.4354162 -184.90804 0 964700 -184.90806 -184.90806 -0.039027051 -0.045474542 -0.048519537 -0.023087074 -184.90806 0 964800 -184.90806 -184.90806 -0.05213645 0.078988873 0.13539627 -0.3707945 -184.90806 0 964900 -184.90806 -184.90806 0.010694295 0.010694196 0.0043647562 0.017023931 -184.90806 0 965000 -184.90806 -184.90806 0.0091787841 0.015495378 0.010329231 0.0017117434 -184.90806 0 965100 -184.90806 -184.90806 -1.2544191e-05 4.4243642e-05 -0.0004061151 0.00032423888 -184.90806 0 Loop time of 6.8452 on 1 procs for 528 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 = -184.907820551 -184.90805893 -184.90805893 Force two-norm initial, final = 0.215231 2.27159e-06 Force max component initial, final = 0.154821 1.69774e-06 Final line search alpha, max atom move = 1 1.69774e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1312 | 6.1312 | 6.1312 | 0.0 | 89.57 Neigh | 0.21324 | 0.21324 | 0.21324 | 0.0 | 3.12 Comm | 0.16083 | 0.16083 | 0.16083 | 0.0 | 2.35 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.02 Other | | 0.3386 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 965100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965100 -184.94252 -184.94252 -10.455493 26.150487 3.2951289 -60.812095 -184.94252 0 965200 -184.94312 -184.94312 1.5168229 2.578466 1.7611582 0.21084456 -184.94312 0 965300 -184.94314 -184.94314 0.079842524 0.70690903 0.57611224 -1.0434937 -184.94314 0 965400 -184.94314 -184.94314 -0.013784123 -0.0039889704 -0.023362118 -0.014001281 -184.94314 0 965500 -184.94314 -184.94314 0.0082045373 0.028473546 0.011773455 -0.015633389 -184.94314 0 965589 -184.94314 -184.94314 -5.9208721e-05 -0.00021682888 3.4303548e-06 3.5772364e-05 -184.94314 0 Loop time of 6.89441 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.942523064 -184.943139057 -184.943139057 Force two-norm initial, final = 0.281533 3.13794e-06 Force max component initial, final = 0.254228 9.06247e-07 Final line search alpha, max atom move = 1 9.06247e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6204 | 5.6204 | 5.6204 | 0.0 | 81.52 Neigh | 0.56362 | 0.56362 | 0.56362 | 0.0 | 8.18 Comm | 0.11315 | 0.11315 | 0.11315 | 0.0 | 1.64 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.31 Other | | 0.5757 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 156 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 : 965589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965589 -184.98768 -184.98768 -20.001947 30.98189 3.2778949 -94.265627 -184.98768 0 965600 -184.98852 -184.98852 35.046809 39.876224 34.535685 30.728519 -184.98852 0 965700 -184.98881 -184.98881 2.1512038 -0.40110513 0.89605032 5.9586662 -184.98881 0 965800 -184.98884 -184.98884 1.9184318 1.3518191 1.0123589 3.3911173 -184.98884 0 965900 -184.98885 -184.98885 0.86840893 0.45995345 0.64111264 1.5041607 -184.98885 0 966000 -184.98885 -184.98885 0.34922413 0.32296756 -0.23197585 0.95668067 -184.98885 0 966100 -184.98885 -184.98885 -0.0237343 -0.0033982223 -0.037051552 -0.030753126 -184.98885 0 966200 -184.98885 -184.98885 -0.034380683 -0.0090896344 -0.070405254 -0.02364716 -184.98885 0 966300 -184.98885 -184.98885 -0.00087820238 0.0010539305 -0.0033139922 -0.00037454543 -184.98885 0 966400 -184.98885 -184.98885 0.00052122778 -0.00032669917 0.0013606795 0.00052970302 -184.98885 0 966410 -184.98885 -184.98885 -0.00014323251 -0.0001792555 -0.0001335104 -0.00011693164 -184.98885 0 Loop time of 11.9508 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.987680011 -184.98884851 -184.98884851 Force two-norm initial, final = 0.420267 1.68324e-06 Force max component initial, final = 0.394032 7.49015e-07 Final line search alpha, max atom move = 1 7.49015e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2834 | 9.2834 | 9.2834 | 0.0 | 77.68 Neigh | 1.5934 | 1.5934 | 1.5934 | 0.0 | 13.33 Comm | 0.44017 | 0.44017 | 0.44017 | 0.0 | 3.68 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.01 Other | | 0.6319 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 351 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966410 -185.04255 -185.04255 -23.068087 37.345308 1.764978 -108.31455 -185.04255 0 966500 -185.04412 -185.04412 -0.64596966 0.24838387 -2.894869 0.70857618 -185.04412 0 966600 -185.04419 -185.04419 -0.4438127 -1.112863 -0.29460416 0.076029092 -185.04419 0 966700 -185.04421 -185.04421 -0.01003772 -0.00550772 -0.018719762 -0.0058856781 -185.04421 0 966800 -185.04421 -185.04421 0.047731262 -0.090750345 0.030008069 0.20393606 -185.04421 0 966900 -185.04421 -185.04421 0.017793118 0.027026805 -0.0062720577 0.032624607 -185.04421 0 967000 -185.04421 -185.04421 0.0025910754 0.0029628017 0.0049726557 -0.00016223129 -185.04421 0 967100 -185.04421 -185.04421 3.7078687e-05 0.00013975652 0.00011519808 -0.00014371854 -185.04421 0 967200 -185.04421 -185.04421 5.0446214e-07 -9.2890447e-07 -1.0265713e-06 3.4688622e-06 -185.04421 0 967300 -185.04421 -185.04421 1.5955293e-06 2.8231736e-06 3.0556654e-06 -1.0922512e-06 -185.04421 0 967328 -185.04421 -185.04421 -1.0420336e-06 -8.6725158e-08 -9.5143261e-08 -2.9442323e-06 -185.04421 0 Loop time of 12.4644 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 = -185.042554593 -185.04420946 -185.04420946 Force two-norm initial, final = 0.485508 1.26934e-08 Force max component initial, final = 0.452655 1.23054e-08 Final line search alpha, max atom move = 1 1.23054e-08 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.279 | 10.279 | 10.279 | 0.0 | 82.47 Neigh | 0.91075 | 0.91075 | 0.91075 | 0.0 | 7.31 Comm | 0.34982 | 0.34982 | 0.34982 | 0.0 | 2.81 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.01 Other | | 0.9222 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 206 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 : 967328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967328 -185.10561 -185.10561 -17.407968 47.285423 14.058505 -113.56783 -185.10561 0 967400 -185.10751 -185.10751 -0.17736403 0.44859767 1.1890412 -2.169731 -185.10751 0 967500 -185.10758 -185.10758 -1.7066358 -2.8998252 -2.3152455 0.095163379 -185.10758 0 967600 -185.10762 -185.10762 -1.6326681 -1.9731156 -2.5109845 -0.41390436 -185.10762 0 967700 -185.10762 -185.10762 0.24031314 0.26474972 0.044193743 0.41199597 -185.10762 0 967800 -185.10762 -185.10762 0.058960933 0.14735786 -0.16209216 0.1916171 -185.10762 0 967900 -185.10762 -185.10762 -0.0092734337 -0.0011845811 0.0093401347 -0.035975855 -185.10762 0 968000 -185.10762 -185.10762 0.0038723746 0.010709591 -0.0088608191 0.0097683516 -185.10762 0 968100 -185.10762 -185.10762 -0.015082574 -0.01072884 -0.016451628 -0.018067254 -185.10762 0 968139 -185.10762 -185.10762 6.63275e-05 -0.00013915379 0.00096536441 -0.00062722811 -185.10762 0 Loop time of 12.4093 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.105613129 -185.107624506 -185.107624506 Force two-norm initial, final = 0.525074 9.42755e-06 Force max component initial, final = 0.474487 4.03263e-06 Final line search alpha, max atom move = 1 4.03263e-06 Iterations, force evaluations = 811 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1546 | 9.1546 | 9.1546 | 0.0 | 73.77 Neigh | 2.0565 | 2.0565 | 2.0565 | 0.0 | 16.57 Comm | 0.53694 | 0.53694 | 0.53694 | 0.0 | 4.33 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.18 Other | | 0.639 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 464 Dangerous builds = 388 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968139 -185.17572 -185.17572 -27.811452 46.947254 19.354175 -149.73578 -185.17572 0 968200 -185.17842 -185.17842 -7.7728046 -10.955628 -5.8628803 -6.4999053 -185.17842 0 968300 -185.17854 -185.17854 -4.3737917 -2.5115561 -2.7736271 -7.8361917 -185.17854 0 968400 -185.17862 -185.17862 -1.2896759 -0.96937691 -0.81672855 -2.0829223 -185.17862 0 968500 -185.17863 -185.17863 0.93498703 2.5292712 2.4432282 -2.1675383 -185.17863 0 968600 -185.17863 -185.17863 -0.53578919 -0.53740158 -0.17826861 -0.89169739 -185.17863 0 968700 -185.17863 -185.17863 -0.26498799 -0.27461339 -0.16043969 -0.35991088 -185.17863 0 968800 -185.17863 -185.17863 -0.19877051 -0.15137422 -0.20343425 -0.24150305 -185.17863 0 968900 -185.17863 -185.17863 0.00012702843 0.0065959645 -0.020453211 0.014238332 -185.17863 0 969000 -185.17863 -185.17863 0.00080909083 0.00047376119 0.0060394964 -0.0040859851 -185.17863 0 969100 -185.17863 -185.17863 3.9130267e-05 0.00076968559 -0.00087530746 0.00022301267 -185.17863 0 969138 -185.17863 -185.17863 -0.00030158915 -0.0011081183 0.00045121843 -0.00024786757 -185.17863 0 Loop time of 14.5744 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.175718323 -185.17863218 -185.17863218 Force two-norm initial, final = 0.668101 5.58641e-06 Force max component initial, final = 0.625465 4.62615e-06 Final line search alpha, max atom move = 1 4.62615e-06 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.296 | 11.296 | 11.296 | 0.0 | 77.51 Neigh | 1.9671 | 1.9671 | 1.9671 | 0.0 | 13.50 Comm | 0.56853 | 0.56853 | 0.56853 | 0.0 | 3.90 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.01 Other | | 0.7402 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 423 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969138 -185.25168 -185.25168 -35.527074 38.073675 16.489025 -161.14392 -185.25168 0 969200 -185.25478 -185.25478 5.4853339 7.402011 6.7669527 2.287038 -185.25478 0 969300 -185.25512 -185.25512 -3.2028655 -3.7512151 -2.8359323 -3.0214491 -185.25512 0 969400 -185.25516 -185.25516 -2.0057366 -2.4053121 -2.748127 -0.86377078 -185.25516 0 969500 -185.25518 -185.25518 -0.017774573 -0.022764875 0.09408918 -0.12464802 -185.25518 0 969600 -185.25518 -185.25518 0.095550703 0.023889805 -0.0016346165 0.26439692 -185.25518 0 969700 -185.25518 -185.25518 -0.41869213 -0.38632051 -0.37094631 -0.49880957 -185.25518 0 969800 -185.25518 -185.25518 0.00068598947 0.0043620978 -0.0031284603 0.00082433094 -185.25518 0 969900 -185.25518 -185.25518 0.0010239976 0.0011298923 0.0010366825 0.00090541813 -185.25518 0 969918 -185.25518 -185.25518 0.00029071717 0.0020240643 0.0030149469 -0.0041668597 -185.25518 0 Loop time of 12.4727 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.251678453 -185.25518051 -185.25518051 Force two-norm initial, final = 0.703302 2.31745e-05 Force max component initial, final = 0.672912 1.74037e-05 Final line search alpha, max atom move = 1 1.74037e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8438 | 8.8438 | 8.8438 | 0.0 | 70.91 Neigh | 2.4245 | 2.4245 | 2.4245 | 0.0 | 19.44 Comm | 0.51329 | 0.51329 | 0.51329 | 0.0 | 4.12 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.058792 | 0.058792 | 0.058792 | 0.0 | 0.47 Other | | 0.6321 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 Neighbor list builds = 548 Dangerous builds = 471 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969918 -185.33131 -185.33131 -30.505378 34.747708 18.414753 -144.6786 -185.33131 0 970000 -185.33441 -185.33441 -6.7814601 -12.793642 -10.545253 2.9945143 -185.33441 0 970100 -185.33453 -185.33453 3.2051954 3.1854134 3.9117415 2.5184312 -185.33453 0 970200 -185.33456 -185.33456 -1.2826916 -0.48450217 -0.49620365 -2.867369 -185.33456 0 970300 -185.33457 -185.33457 0.71227037 0.39152607 1.979089 -0.23380399 -185.33457 0 970400 -185.33458 -185.33458 0.034621881 0.30801862 -0.017794179 -0.18635879 -185.33458 0 970500 -185.33458 -185.33458 -0.022554426 -0.16238488 -0.061307453 0.15602905 -185.33458 0 970600 -185.33458 -185.33458 0.039728166 0.048146649 0.079101128 -0.0080632795 -185.33458 0 970700 -185.33458 -185.33458 -0.0093777881 -0.010025129 -0.012063607 -0.0060446282 -185.33458 0 970800 -185.33458 -185.33458 0.0016411654 0.0016650518 0.0015750095 0.0016834348 -185.33458 0 970900 -185.33458 -185.33458 -0.0002229489 -0.00033315614 -0.00019765481 -0.00013803576 -185.33458 0 970975 -185.33458 -185.33458 -2.4165708e-08 -6.3777741e-08 3.786387e-08 -4.6583252e-08 -185.33458 0 Loop time of 16.0668 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.331307418 -185.334580406 -185.334580406 Force two-norm initial, final = 0.635351 5.71359e-08 Force max component initial, final = 0.603901 1.46979e-08 Final line search alpha, max atom move = 0.5 7.34896e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.994 | 11.994 | 11.994 | 0.0 | 74.65 Neigh | 2.5341 | 2.5341 | 2.5341 | 0.0 | 15.77 Comm | 0.56602 | 0.56602 | 0.56602 | 0.0 | 3.52 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0021725 | 0.0021725 | 0.0021725 | 0.0 | 0.01 Other | | 0.9704 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 578 Dangerous builds = 486 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970975 -185.41 -185.41 -32.217725 19.51408 21.53017 -137.69743 -185.41 0 971000 -185.4125 -185.4125 5.6534248 3.6297255 7.7234311 5.6071177 -185.4125 0 971100 -185.41297 -185.41297 4.9447365 0.9564602 2.9654173 10.912332 -185.41297 0 971200 -185.41303 -185.41303 1.9284982 -0.11744267 -0.23106721 6.1340044 -185.41303 0 971300 -185.41311 -185.41311 0.462512 0.040598056 -0.10450629 1.4514442 -185.41311 0 971400 -185.41311 -185.41311 0.43953712 0.22092345 0.61331719 0.4843707 -185.41311 0 971500 -185.41311 -185.41311 -0.0062170382 -0.0055280271 -0.063617684 0.050494597 -185.41311 0 971600 -185.41311 -185.41311 -0.0076598015 0.0087363624 0.046878485 -0.078594252 -185.41311 0 971700 -185.41311 -185.41311 0.11471313 0.12638743 0.13749582 0.080256124 -185.41311 0 971800 -185.41311 -185.41311 0.018289624 0.048478009 0.033884414 -0.02749355 -185.41311 0 971900 -185.41311 -185.41311 -0.010626925 -0.017976252 -0.022878187 0.0089736642 -185.41311 0 972000 -185.41311 -185.41311 -0.024477346 -0.042853786 -0.04257377 0.011995518 -185.41311 0 972100 -185.41311 -185.41311 0.0029280023 0.0036405878 0.013967283 -0.0088238639 -185.41311 0 972200 -185.41311 -185.41311 6.4813278e-06 -7.5709143e-05 -0.00021958714 0.00031474026 -185.41311 0 972300 -185.41311 -185.41311 9.6753225e-05 7.7195134e-05 8.4092679e-05 0.00012897186 -185.41311 0 972400 -185.41311 -185.41311 -2.6598791e-07 3.2662133e-08 3.3297691e-08 -8.6392355e-07 -185.41311 0 972500 -185.41311 -185.41311 -1.1142009e-09 1.3735547e-09 6.9411502e-09 -1.1657308e-08 -185.41311 0 972600 -185.41311 -185.41311 4.8732926e-11 -2.1940812e-09 -2.1892615e-09 4.5295415e-09 -185.41311 0 972700 -185.41311 -185.41311 -9.2652216e-10 -9.4243097e-10 -1.1306636e-09 -7.0647189e-10 -185.41311 0 Loop time of 23.9603 on 1 procs for 1725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.409999266 -185.413114763 -185.413114763 Force two-norm initial, final = 0.597033 7.63593e-12 Force max component initial, final = 0.574561 4.71617e-12 Final line search alpha, max atom move = 1 4.71617e-12 Iterations, force evaluations = 1725 3449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.684 | 19.684 | 19.684 | 0.0 | 82.15 Neigh | 2.0084 | 2.0084 | 2.0084 | 0.0 | 8.38 Comm | 0.69951 | 0.69951 | 0.69951 | 0.0 | 2.92 Output | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.00 Modify | 0.024028 | 0.024028 | 0.024028 | 0.0 | 0.10 Other | | 1.543 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 478 Dangerous builds = 381 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972700 -185.48371 -185.48371 -26.336858 15.757786 30.580199 -125.34856 -185.48371 0 972800 -185.48633 -185.48633 9.3907756 10.357914 12.361992 5.4524207 -185.48633 0 972900 -185.48638 -185.48638 -0.92049061 0.56136157 0.16258469 -3.4854181 -185.48638 0 973000 -185.48639 -185.48639 -0.37755797 -0.33855642 -0.25830639 -0.5358111 -185.48639 0 973100 -185.48639 -185.48639 0.0062701161 -0.01632782 0.013785005 0.021353163 -185.48639 0 973200 -185.48639 -185.48639 0.009775586 -0.0064504082 0.018376388 0.017400778 -185.48639 0 973300 -185.48639 -185.48639 0.00039353158 0.00071407 0.0011693371 -0.00070281237 -185.48639 0 973400 -185.48639 -185.48639 -2.9088756e-05 -5.7484424e-06 -4.4078893e-05 -3.7438931e-05 -185.48639 0 973440 -185.48639 -185.48639 -2.7710763e-07 1.1933512e-05 1.3901262e-05 -2.6666097e-05 -185.48639 0 Loop time of 10.2612 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 = -185.483712904 -185.486385962 -185.486385962 Force two-norm initial, final = 0.551236 1.35134e-07 Force max component initial, final = 0.522868 1.1126e-07 Final line search alpha, max atom move = 1 1.1126e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3916 | 8.3916 | 8.3916 | 0.0 | 81.78 Neigh | 0.83193 | 0.83193 | 0.83193 | 0.0 | 8.11 Comm | 0.23149 | 0.23149 | 0.23149 | 0.0 | 2.26 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0016224 | 0.0016224 | 0.0016224 | 0.0 | 0.02 Other | | 0.8042 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 204 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 : 973440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973440 -185.54797 -185.54797 -20.965865 5.8962395 38.617246 -107.41108 -185.54797 0 973500 -185.54986 -185.54986 4.2664549 8.1489331 0.54415762 4.106274 -185.54986 0 973600 -185.54995 -185.54995 1.1210639 1.2423169 2.1106421 0.010232717 -185.54995 0 973700 -185.54999 -185.54999 -0.07940605 -0.25766555 -0.32494162 0.34438903 -185.54999 0 973800 -185.55 -185.55 -0.040626414 -0.016232836 -0.058651156 -0.04699525 -185.55 0 973900 -185.55 -185.55 0.0012858887 -0.0020485407 -0.00046956298 0.0063757698 -185.55 0 973983 -185.55 -185.55 -0.00028159354 -0.0010513762 -2.4436948e-05 0.00023103254 -185.55 0 Loop time of 8.4541 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 = -185.547967305 -185.549996061 -185.549996061 Force two-norm initial, final = 0.484366 8.61085e-06 Force max component initial, final = 0.447931 4.38329e-06 Final line search alpha, max atom move = 1 4.38329e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0544 | 6.0544 | 6.0544 | 0.0 | 71.62 Neigh | 1.5398 | 1.5398 | 1.5398 | 0.0 | 18.21 Comm | 0.31978 | 0.31978 | 0.31978 | 0.0 | 3.78 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.01 Other | | 0.5387 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 336 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973983 -185.5993 -185.5993 -16.608922 -9.5623904 44.729921 -84.994298 -185.5993 0 974000 -185.60038 -185.60038 7.3316899 -4.3255206 14.592784 11.727806 -185.60038 0 974100 -185.60059 -185.60059 -4.6278966 -6.5485448 -4.3834652 -2.9516797 -185.60059 0 974200 -185.60061 -185.60061 -1.0457184 -1.8623679 -1.3635561 0.088768905 -185.60061 0 974300 -185.60061 -185.60061 0.047593253 0.053143282 0.042423984 0.047212494 -185.60061 0 974400 -185.60061 -185.60061 -0.025843465 -0.038316354 0.078392588 -0.11760663 -185.60061 0 974477 -185.60061 -185.60061 -7.2388128e-05 -0.00019745983 -0.00046466477 0.00044496021 -185.60061 0 Loop time of 7.0423 on 1 procs for 494 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 = -185.599295067 -185.600613116 -185.600613116 Force two-norm initial, final = 0.408315 4.12043e-06 Force max component initial, final = 0.354378 1.93663e-06 Final line search alpha, max atom move = 1 1.93663e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9517 | 5.9517 | 5.9517 | 0.0 | 84.51 Neigh | 0.48236 | 0.48236 | 0.48236 | 0.0 | 6.85 Comm | 0.23586 | 0.23586 | 0.23586 | 0.0 | 3.35 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.01 Other | | 0.3712 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 974477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974477 -185.63531 -185.63531 -11.55232 -25.354787 50.057932 -59.360106 -185.63531 0 974500 -185.63589 -185.63589 3.0657601 -1.8128707 -1.1893476 12.199498 -185.63589 0 974600 -185.63599 -185.63599 -0.61318122 -0.55384127 0.15095888 -1.4366613 -185.63599 0 974700 -185.636 -185.636 -0.097183415 -0.062809001 -0.091943217 -0.13679803 -185.636 0 974800 -185.636 -185.636 0.19039893 0.29357102 0.22794512 0.049680664 -185.636 0 974900 -185.636 -185.636 -0.0039780188 -0.039869252 0.018825964 0.0091092318 -185.636 0 975000 -185.636 -185.636 -0.00014686414 -0.0013707121 0.00050410682 0.00042601286 -185.636 0 975100 -185.636 -185.636 -0.00052612367 -0.00043083434 -0.00082693254 -0.00032060413 -185.636 0 975183 -185.636 -185.636 -2.333845e-08 5.585362e-08 -1.6570503e-07 3.9836057e-08 -185.636 0 Loop time of 9.58792 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.635309667 -185.635996671 -185.635996671 Force two-norm initial, final = 0.34402 1.4445e-07 Force max component initial, final = 0.247461 3.81462e-08 Final line search alpha, max atom move = 0.5 1.90731e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8552 | 7.8552 | 7.8552 | 0.0 | 81.93 Neigh | 0.93221 | 0.93221 | 0.93221 | 0.0 | 9.72 Comm | 0.30264 | 0.30264 | 0.30264 | 0.0 | 3.16 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.034003 | 0.034003 | 0.034003 | 0.0 | 0.35 Other | | 0.4636 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 147 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 : 975183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975183 -185.65522 -185.65522 -2.2090657 -37.817789 60.049321 -28.858729 -185.65522 0 975200 -185.65544 -185.65544 -0.90070878 -1.8511384 -0.14529536 -0.70569255 -185.65544 0 975300 -185.65548 -185.65548 0.70448902 0.65060857 0.98391578 0.4789427 -185.65548 0 975400 -185.65548 -185.65548 -0.18538398 -0.20420691 -0.29307549 -0.058869553 -185.65548 0 975500 -185.65548 -185.65548 -0.18954497 -0.15361602 -0.18596434 -0.22905454 -185.65548 0 975600 -185.65548 -185.65548 0.0056203247 0.080254594 -0.020544732 -0.042848888 -185.65548 0 975700 -185.65548 -185.65548 0.10238901 0.082252662 0.15298828 0.071926082 -185.65548 0 975800 -185.65548 -185.65548 0.048998643 0.071976022 -0.0061253863 0.081145294 -185.65548 0 975900 -185.65548 -185.65548 0.0090813737 -0.10228164 0.11852251 0.011003247 -185.65548 0 976000 -185.65548 -185.65548 -0.00046024969 -0.00069253788 -2.1092924e-05 -0.00066711825 -185.65548 0 976100 -185.65548 -185.65548 1.0712144e-05 3.4593977e-05 3.2253266e-05 -3.4710812e-05 -185.65548 0 976151 -185.65548 -185.65548 9.4787149e-06 -3.3700935e-05 -4.4319443e-05 0.00010645652 -185.65548 0 Loop time of 12.4161 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.655223523 -185.655479961 -185.655479961 Force two-norm initial, final = 0.320501 5.03962e-07 Force max component initial, final = 0.250309 4.43803e-07 Final line search alpha, max atom move = 1 4.43803e-07 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.224 | 11.224 | 11.224 | 0.0 | 90.40 Neigh | 0.1956 | 0.1956 | 0.1956 | 0.0 | 1.58 Comm | 0.3182 | 0.3182 | 0.3182 | 0.0 | 2.56 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.022289 | 0.022289 | 0.022289 | 0.0 | 0.18 Other | | 0.6555 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 976151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976151 -185.66057 -185.66057 2.4302364 -55.667822 67.626556 -4.6680246 -185.66057 0 976200 -185.66068 -185.66068 -0.36033519 -0.33591608 -0.21477287 -0.53031661 -185.66068 0 976300 -185.66068 -185.66068 -0.053590498 -0.11562128 0.063343988 -0.1084942 -185.66068 0 976400 -185.66068 -185.66068 -0.031841441 0.0016676923 -0.029231632 -0.067960382 -185.66068 0 976500 -185.66068 -185.66068 -0.0092759578 0.0060664702 0.022636876 -0.056531219 -185.66068 0 976600 -185.66068 -185.66068 -0.0013488969 -0.0012447113 -0.0003639267 -0.0024380527 -185.66068 0 976658 -185.66068 -185.66068 -0.0022637953 0.0026767491 -0.0072791163 -0.0021890187 -185.66068 0 Loop time of 6.38133 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.66056605 -185.660680437 -185.660680437 Force two-norm initial, final = 0.365712 3.36936e-05 Force max component initial, final = 0.281888 3.03294e-05 Final line search alpha, max atom move = 0.5 1.51647e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6708 | 5.6708 | 5.6708 | 0.0 | 88.86 Neigh | 0.10546 | 0.10546 | 0.10546 | 0.0 | 1.65 Comm | 0.20669 | 0.20669 | 0.20669 | 0.0 | 3.24 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.021485 | 0.021485 | 0.021485 | 0.0 | 0.34 Other | | 0.3767 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 976658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976658 -185.65423 -185.65423 -2.0139079 -67.543428 54.434667 7.0670366 -185.65423 0 976700 -185.65436 -185.65436 -1.5396552 -1.5601591 -1.0552313 -2.0035752 -185.65436 0 976800 -185.65436 -185.65436 -0.37193255 -0.3112908 -0.33480807 -0.46969876 -185.65436 0 976900 -185.65436 -185.65436 0.024110606 -0.091881319 -0.013017249 0.17723039 -185.65436 0 977000 -185.65436 -185.65436 -0.12373771 -0.094077516 -0.086145618 -0.19099 -185.65436 0 977100 -185.65436 -185.65436 0.016218713 0.021133037 0.023129289 0.0043938129 -185.65436 0 977200 -185.65436 -185.65436 0.011583305 0.026799533 0.011702346 -0.0037519653 -185.65436 0 977300 -185.65436 -185.65436 0.017829769 0.034524133 0.023585542 -0.0046203671 -185.65436 0 977400 -185.65436 -185.65436 -0.10623832 -0.090619683 -0.11338162 -0.11471367 -185.65436 0 977500 -185.65436 -185.65436 -0.00063495191 0.0038186774 -6.1437358e-05 -0.0056620958 -185.65436 0 977600 -185.65436 -185.65436 0.0016140851 0.0015803798 0.0029342126 0.00032766292 -185.65436 0 Loop time of 11.8466 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.654231904 -185.654364393 -185.654364393 Force two-norm initial, final = 0.362933 1.40682e-05 Force max component initial, final = 0.281547 1.22264e-05 Final line search alpha, max atom move = 1 1.22264e-05 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.782 | 10.782 | 10.782 | 0.0 | 91.01 Neigh | 0.026837 | 0.026837 | 0.026837 | 0.0 | 0.23 Comm | 0.22834 | 0.22834 | 0.22834 | 0.0 | 1.93 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0018697 | 0.0018697 | 0.0018697 | 0.0 | 0.02 Other | | 0.8075 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977600 -185.63911 -185.63911 5.015585 -62.348779 51.493014 25.902521 -185.63911 0 977700 -185.63932 -185.63932 -0.99734719 -0.84399004 -1.2874605 -0.86059108 -185.63932 0 977800 -185.63932 -185.63932 -0.17390905 -0.24391665 -0.17809049 -0.099720023 -185.63932 0 977900 -185.63932 -185.63932 -0.19140996 -0.036023547 -0.23459997 -0.30360636 -185.63932 0 978000 -185.63932 -185.63932 -0.0070607323 0.014184561 -0.024838977 -0.01052778 -185.63932 0 978100 -185.63932 -185.63932 -0.00064803771 -0.0030355701 0.00060924055 0.00048221647 -185.63932 0 978200 -185.63932 -185.63932 -5.9105875e-05 -0.0001364167 2.5259811e-05 -6.6160734e-05 -185.63932 0 978300 -185.63932 -185.63932 -1.6368641e-06 -1.4074197e-06 -4.4614918e-06 9.5831911e-07 -185.63932 0 978329 -185.63932 -185.63932 1.4542049e-09 2.2556612e-07 -1.6145741e-07 -5.9746098e-08 -185.63932 0 Loop time of 9.4625 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 = -185.639113937 -185.63931991 -185.63931991 Force two-norm initial, final = 0.354604 3.635e-09 Force max component initial, final = 0.259898 9.40668e-10 Final line search alpha, max atom move = 1 9.40668e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1924 | 8.1924 | 8.1924 | 0.0 | 86.58 Neigh | 0.43762 | 0.43762 | 0.43762 | 0.0 | 4.62 Comm | 0.30309 | 0.30309 | 0.30309 | 0.0 | 3.20 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.02 Other | | 0.5276 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 71 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 : 978329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978329 -185.61841 -185.61841 7.1088416 -60.449953 46.772845 35.003633 -185.61841 0 978400 -185.61869 -185.61869 0.89680924 0.078124607 -0.71934017 3.3316433 -185.61869 0 978500 -185.6187 -185.6187 0.0044767565 0.17249593 0.0055593361 -0.164625 -185.6187 0 978600 -185.6187 -185.6187 0.0026287611 -0.024659877 0.017773423 0.014772737 -185.6187 0 978700 -185.6187 -185.6187 0.0017381455 0.0080707404 0.0032547277 -0.0061110315 -185.6187 0 978777 -185.6187 -185.6187 -0.0013617178 -0.001367839 -0.0034250905 0.00070777617 -185.6187 0 Loop time of 6.09608 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.618414158 -185.618699382 -185.618699382 Force two-norm initial, final = 0.3516 1.61545e-05 Force max component initial, final = 0.251993 1.42748e-05 Final line search alpha, max atom move = 1 1.42748e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9107 | 4.9107 | 4.9107 | 0.0 | 80.56 Neigh | 0.71269 | 0.71269 | 0.71269 | 0.0 | 11.69 Comm | 0.14807 | 0.14807 | 0.14807 | 0.0 | 2.43 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.021261 | 0.021261 | 0.021261 | 0.0 | 0.35 Other | | 0.3032 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 978777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978777 -185.59565 -185.59565 8.0610479 -54.374227 40.337426 38.219945 -185.59565 0 978800 -185.59591 -185.59591 -1.513626 -1.2702195 -1.9146009 -1.3560575 -185.59591 0 978900 -185.59595 -185.59595 -0.1359115 -0.3408936 -0.052900448 -0.013940457 -185.59595 0 979000 -185.59595 -185.59595 0.056824777 0.11332858 0.035281241 0.021864512 -185.59595 0 979100 -185.59595 -185.59595 -0.017264443 0.018467979 -0.035952819 -0.034308488 -185.59595 0 979200 -185.59595 -185.59595 0.0013030452 0.0017955984 0.0019418812 0.00017165611 -185.59595 0 979300 -185.59595 -185.59595 0.00010429012 -0.00062094147 0.0011038111 -0.00016999921 -185.59595 0 979385 -185.59595 -185.59595 3.7533095e-08 -9.6499023e-07 2.0701581e-06 -9.9256863e-07 -185.59595 0 Loop time of 8.05472 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.595647767 -185.595948712 -185.595948712 Force two-norm initial, final = 0.32556 4.55702e-08 Force max component initial, final = 0.226679 1.28228e-08 Final line search alpha, max atom move = 1 1.28228e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9415 | 6.9415 | 6.9415 | 0.0 | 86.18 Neigh | 0.28713 | 0.28713 | 0.28713 | 0.0 | 3.56 Comm | 0.30242 | 0.30242 | 0.30242 | 0.0 | 3.75 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.02 Other | | 0.5222 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979385 -185.57393 -185.57393 5.8908948 -50.680329 32.619705 35.733309 -185.57393 0 979400 -185.57414 -185.57414 -0.90872394 1.1072332 -4.1264103 0.29300532 -185.57414 0 979500 -185.57418 -185.57418 -1.0389191 -1.3803823 -0.58758692 -1.148788 -185.57418 0 979600 -185.57418 -185.57418 0.018400597 0.27352959 0.17865958 -0.39698738 -185.57418 0 979700 -185.57419 -185.57419 0.090096202 0.043063124 0.12143733 0.10578815 -185.57419 0 979800 -185.57419 -185.57419 -0.0089174246 -0.0069028684 -0.0077243304 -0.012125075 -185.57419 0 979900 -185.57419 -185.57419 -0.0041767642 -0.0055158429 -0.0018020713 -0.0052123783 -185.57419 0 980000 -185.57419 -185.57419 -0.003707009 -0.0041468659 -0.0024520664 -0.0045220947 -185.57419 0 980100 -185.57419 -185.57419 -0.00073358453 0.0056729539 -0.0027139092 -0.0051597983 -185.57419 0 980200 -185.57419 -185.57419 6.2015889e-06 1.0960218e-05 1.5439337e-05 -7.7947885e-06 -185.57419 0 980278 -185.57419 -185.57419 2.8691429e-07 8.275949e-07 6.7276854e-07 -6.3962057e-07 -185.57419 0 Loop time of 11.6799 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.573934117 -185.574185402 -185.574185402 Force two-norm initial, final = 0.293476 1.01471e-08 Force max component initial, final = 0.211294 3.45154e-09 Final line search alpha, max atom move = 1 3.45154e-09 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8806 | 9.8806 | 9.8806 | 0.0 | 84.59 Neigh | 0.56475 | 0.56475 | 0.56475 | 0.0 | 4.84 Comm | 0.28847 | 0.28847 | 0.28847 | 0.0 | 2.47 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 0.02 Other | | 0.9439 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 980278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980278 -185.55646 -185.55646 8.4571005 -28.104084 23.130687 30.344699 -185.55646 0 980300 -185.55661 -185.55661 3.2511206 4.7209825 0.84237063 4.1900085 -185.55661 0 980400 -185.55664 -185.55664 0.54330255 1.0242817 0.58431084 0.021315122 -185.55664 0 980500 -185.55664 -185.55664 -0.080916537 0.1989259 -0.009153424 -0.43252209 -185.55664 0 980600 -185.55664 -185.55664 0.08403185 0.026677004 -0.0036771193 0.22909567 -185.55664 0 980700 -185.55664 -185.55664 -0.036071974 -0.0084654504 -0.12239369 0.022643215 -185.55664 0 980800 -185.55664 -185.55664 -0.016336841 -0.0013346452 -0.024446108 -0.02322977 -185.55664 0 980900 -185.55664 -185.55664 -0.02271421 -0.024556359 -0.01880893 -0.02477734 -185.55664 0 981000 -185.55664 -185.55664 -0.0040361702 -0.0060593006 -0.0097726159 0.0037234059 -185.55664 0 981100 -185.55664 -185.55664 -0.0046466724 -0.0047863961 -0.0024640159 -0.0066896052 -185.55664 0 981200 -185.55664 -185.55664 -0.0047383329 -0.0088899431 -0.0026576525 -0.002667403 -185.55664 0 981300 -185.55664 -185.55664 0.0012482657 0.0046276249 0.008012981 -0.0088958087 -185.55664 0 981359 -185.55664 -185.55664 7.4110546e-05 -0.00018353566 0.00041829161 -1.2424311e-05 -185.55664 0 Loop time of 13.9748 on 1 procs for 1081 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.556464126 -185.556644207 -185.556644207 Force two-norm initial, final = 0.198957 4.32185e-06 Force max component initial, final = 0.126518 1.74401e-06 Final line search alpha, max atom move = 1 1.74401e-06 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.244 | 12.244 | 12.244 | 0.0 | 87.62 Neigh | 0.55258 | 0.55258 | 0.55258 | 0.0 | 3.95 Comm | 0.29346 | 0.29346 | 0.29346 | 0.0 | 2.10 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.022658 | 0.022658 | 0.022658 | 0.0 | 0.16 Other | | 0.8615 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981359 -185.54644 -185.54644 3.3638987 -19.126882 13.049731 16.168847 -185.54644 0 981400 -185.5465 -185.5465 0.48695622 0.72082704 -0.13336269 0.8734043 -185.5465 0 981500 -185.54651 -185.54651 0.38706574 0.56395329 0.57302758 0.024216361 -185.54651 0 981600 -185.54651 -185.54651 -0.15921381 -0.076349436 -0.095898626 -0.30539335 -185.54651 0 981700 -185.54651 -185.54651 -0.076507153 -0.1963517 -0.19281483 0.15964507 -185.54651 0 981800 -185.54651 -185.54651 -0.11028945 -0.073957699 -0.2263261 -0.030584539 -185.54651 0 981900 -185.54651 -185.54651 0.025219678 0.06167406 0.06712317 -0.053138196 -185.54651 0 982000 -185.54651 -185.54651 -0.023162122 0.0042512799 -0.0054124066 -0.068325239 -185.54651 0 982100 -185.54651 -185.54651 -0.019791133 -0.0025351634 -0.0067012678 -0.050136968 -185.54651 0 982200 -185.54651 -185.54651 -0.0010661773 -0.00098442814 -0.0011945657 -0.0010195382 -185.54651 0 982300 -185.54651 -185.54651 -7.0819542e-06 -1.3699121e-05 -9.3913155e-06 1.8445739e-06 -185.54651 0 982400 -185.54651 -185.54651 -1.3450672e-06 -1.556202e-06 -1.4332624e-06 -1.0457373e-06 -185.54651 0 982500 -185.54651 -185.54651 -1.6178897e-09 8.7344115e-09 1.3405449e-09 -1.4928625e-08 -185.54651 0 982529 -185.54651 -185.54651 2.8235123e-09 4.3294187e-10 4.8587157e-09 3.1788792e-09 -185.54651 0 Loop time of 14.8083 on 1 procs for 1170 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.54644395 -185.546509023 -185.546509023 Force two-norm initial, final = 0.118763 2.89313e-11 Force max component initial, final = 0.0797556 2.02591e-11 Final line search alpha, max atom move = 1 2.02591e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.355 | 13.355 | 13.355 | 0.0 | 90.19 Neigh | 0.17225 | 0.17225 | 0.17225 | 0.0 | 1.16 Comm | 0.31457 | 0.31457 | 0.31457 | 0.0 | 2.12 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.0023072 | 0.0023072 | 0.0023072 | 0.0 | 0.02 Other | | 0.9637 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982529 -185.54399 -185.54399 0.47446615 -8.9928518 3.2716453 7.144605 -185.54399 0 982600 -185.544 -185.544 -0.18260079 -0.1252956 -0.28890569 -0.13360108 -185.544 0 982700 -185.544 -185.544 0.028541733 0.022919397 0.038356467 0.024349334 -185.544 0 982800 -185.544 -185.544 -0.015058239 0.0017345393 0.0081742912 -0.055083547 -185.544 0 982900 -185.544 -185.544 -0.00012188897 -0.00015498211 0.0016409413 -0.0018516261 -185.544 0 983000 -185.544 -185.544 -0.00070092299 0.00047710035 -0.0010799344 -0.0014999349 -185.544 0 983053 -185.544 -185.544 8.6549279e-06 1.1971579e-05 -2.9523026e-06 1.6945507e-05 -185.544 0 Loop time of 6.5894 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.543987854 -185.54399784 -185.54399784 Force two-norm initial, final = 0.0501426 9.66434e-08 Force max component initial, final = 0.0374997 7.06599e-08 Final line search alpha, max atom move = 1 7.06599e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9532 | 5.9532 | 5.9532 | 0.0 | 90.35 Neigh | 0.028123 | 0.028123 | 0.028123 | 0.0 | 0.43 Comm | 0.18647 | 0.18647 | 0.18647 | 0.0 | 2.83 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.02 Other | | 0.4203 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983053 -185.54789 -185.54789 -7.6111452 0.52677256 -5.0002463 -18.359962 -185.54789 0 983100 -185.54793 -185.54793 0.69660497 -0.26329479 4.0030252 -1.6499155 -185.54793 0 983200 -185.54793 -185.54793 -0.47717509 -0.064704903 -0.3267143 -1.0401061 -185.54793 0 983300 -185.54793 -185.54793 -0.27203789 -0.71694268 -0.3776977 0.2785267 -185.54793 0 983400 -185.54794 -185.54794 0.4225665 0.10396795 0.49671303 0.66701854 -185.54794 0 983500 -185.54794 -185.54794 -0.026765058 0.013692887 -0.037508939 -0.056479121 -185.54794 0 983600 -185.54794 -185.54794 0.00075722058 -0.0013936309 -0.0049260139 0.0085913065 -185.54794 0 983700 -185.54794 -185.54794 9.4546194e-06 -7.6956039e-05 1.5308821e-05 9.0011076e-05 -185.54794 0 983769 -185.54794 -185.54794 9.1754389e-07 -3.1191216e-06 5.2723535e-06 5.9939974e-07 -185.54794 0 Loop time of 9.16474 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.547894166 -185.547935788 -185.547935788 Force two-norm initial, final = 0.0797231 2.6807e-08 Force max component initial, final = 0.0765603 2.19841e-08 Final line search alpha, max atom move = 1 2.19841e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2655 | 8.2655 | 8.2655 | 0.0 | 90.19 Neigh | 0.088759 | 0.088759 | 0.088759 | 0.0 | 0.97 Comm | 0.22234 | 0.22234 | 0.22234 | 0.0 | 2.43 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.02 Other | | 0.5864 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983769 -185.55805 -185.55805 -5.5073842 14.884342 -15.102529 -16.303966 -185.55805 0 983800 -185.55811 -185.55811 -0.21950482 -0.15933649 -0.21900796 -0.28017001 -185.55811 0 983900 -185.55811 -185.55811 0.18429822 0.21506004 0.016972044 0.32086258 -185.55811 0 984000 -185.55811 -185.55811 0.0038390856 0.33867365 -0.14822687 -0.17892952 -185.55811 0 984100 -185.55811 -185.55811 -0.16422964 -0.17042311 -0.10968615 -0.21257965 -185.55811 0 984200 -185.55811 -185.55811 -0.020680185 -0.023795254 -0.018989033 -0.019256268 -185.55811 0 984300 -185.55811 -185.55811 0.00059862405 -0.0019822405 0.00023024799 0.0035478646 -185.55811 0 984400 -185.55811 -185.55811 6.4602479e-05 -8.8539083e-05 0.00044149873 -0.0001591522 -185.55811 0 984454 -185.55811 -185.55811 0.00013268902 0.00011424891 0.00014804267 0.00013577549 -185.55811 0 Loop time of 8.65588 on 1 procs for 685 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.55805495 -185.558112599 -185.558112599 Force two-norm initial, final = 0.112458 9.81965e-07 Force max component initial, final = 0.0679825 6.17308e-07 Final line search alpha, max atom move = 1 6.17308e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6871 | 7.6871 | 7.6871 | 0.0 | 88.81 Neigh | 0.12946 | 0.12946 | 0.12946 | 0.0 | 1.50 Comm | 0.18226 | 0.18226 | 0.18226 | 0.0 | 2.11 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.021809 | 0.021809 | 0.021809 | 0.0 | 0.25 Other | | 0.635 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 984454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984454 -185.57427 -185.57427 -17.795403 13.555126 -25.878723 -41.062613 -185.57427 0 984500 -185.57446 -185.57446 0.96821604 0.69014641 1.0576866 1.1568151 -185.57446 0 984600 -185.57448 -185.57448 1.4650237 2.0621151 0.11800483 2.2149512 -185.57448 0 984700 -185.57448 -185.57448 0.041024134 0.25459548 -0.17812585 0.046602779 -185.57448 0 984800 -185.57448 -185.57448 -0.0213772 0.033473694 -0.022046461 -0.075558833 -185.57448 0 984900 -185.57448 -185.57448 0.011764184 0.1508317 -0.057388875 -0.058150277 -185.57448 0 985000 -185.57448 -185.57448 -0.012347683 -0.054434541 0.0051409571 0.012250534 -185.57448 0 985100 -185.57448 -185.57448 0.035645303 0.054043081 0.049388531 0.0035042975 -185.57448 0 985200 -185.57448 -185.57448 -0.0014072511 0.0011773429 -0.0045552579 -0.0008438383 -185.57448 0 985279 -185.57448 -185.57448 -0.00057014191 2.3156028e-05 -0.0014865252 -0.00024705658 -185.57448 0 Loop time of 10.8199 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 = -185.57427109 -185.574483275 -185.574483275 Force two-norm initial, final = 0.211525 1.16638e-05 Force max component initial, final = 0.17121 6.19772e-06 Final line search alpha, max atom move = 1 6.19772e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5451 | 9.5451 | 9.5451 | 0.0 | 88.22 Neigh | 0.45019 | 0.45019 | 0.45019 | 0.0 | 4.16 Comm | 0.24423 | 0.24423 | 0.24423 | 0.0 | 2.26 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.02 Other | | 0.5785 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 985279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985279 -185.59541 -185.59541 8.8615303 62.198491 -31.134192 -4.4797089 -185.59541 0 985300 -185.59558 -185.59558 0.19118488 2.9820484 -0.98568397 -1.4228097 -185.59558 0 985400 -185.59559 -185.59559 -0.3469949 -0.24936714 -0.47673617 -0.31488139 -185.59559 0 985500 -185.5956 -185.5956 -0.024444547 -0.15246124 0.14224103 -0.063113428 -185.5956 0 985600 -185.5956 -185.5956 -0.023690081 -0.11548584 0.056341812 -0.011926211 -185.5956 0 985700 -185.5956 -185.5956 -0.0059448775 -0.0066494985 -0.0015462775 -0.0096388566 -185.5956 0 985800 -185.5956 -185.5956 4.9998511e-05 3.2089571e-05 6.278622e-05 5.511974e-05 -185.5956 0 985900 -185.5956 -185.5956 -5.3542654e-06 -1.2959378e-06 -2.8270511e-05 1.3503653e-05 -185.5956 0 986000 -185.5956 -185.5956 2.5346749e-08 1.806511e-07 4.0033589e-07 -5.0494674e-07 -185.5956 0 986100 -185.5956 -185.5956 -4.2620431e-09 -7.8553788e-09 -1.1070802e-09 -3.8236702e-09 -185.5956 0 986136 -185.5956 -185.5956 1.5804076e-11 3.8897645e-10 -3.7793754e-10 3.6373323e-11 -185.5956 0 Loop time of 10.9856 on 1 procs for 857 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.595409376 -185.595601157 -185.595601157 Force two-norm initial, final = 0.291611 7.01495e-12 Force max component initial, final = 0.259297 1.62116e-12 Final line search alpha, max atom move = 1 1.62116e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6106 | 9.6106 | 9.6106 | 0.0 | 87.48 Neigh | 0.29905 | 0.29905 | 0.29905 | 0.0 | 2.72 Comm | 0.31207 | 0.31207 | 0.31207 | 0.0 | 2.84 Output | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.19 Modify | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.02 Other | | 0.7413 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 986136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986136 -185.61812 -185.61812 -7.8878945 52.212994 -39.70172 -36.174957 -185.61812 0 986200 -185.61839 -185.61839 1.5447281 1.8942837 1.8824198 0.8574807 -185.61839 0 986300 -185.6184 -185.6184 0.43301998 -0.0079109135 0.44272864 0.86424221 -185.6184 0 986400 -185.6184 -185.6184 -0.39974165 -0.4303737 -0.52313896 -0.24571229 -185.6184 0 986500 -185.6184 -185.6184 -0.94268778 -1.1785787 -0.86112002 -0.78836466 -185.6184 0 986600 -185.6184 -185.6184 -0.0035071156 -0.00011203409 0.019163673 -0.029572986 -185.6184 0 986700 -185.6184 -185.6184 0.032045489 -0.012989516 0.046305066 0.062820915 -185.6184 0 986800 -185.6184 -185.6184 0.0043153516 -0.008405707 0.040415919 -0.019064157 -185.6184 0 986900 -185.6184 -185.6184 0.00070847309 0.00058753578 0.0005743929 0.00096349061 -185.6184 0 987000 -185.6184 -185.6184 -0.0011389978 -0.00076141771 -0.00078618688 -0.0018693887 -185.6184 0 987100 -185.6184 -185.6184 -7.1742967e-05 2.595649e-05 1.9407797e-05 -0.00026059319 -185.6184 0 987200 -185.6184 -185.6184 7.4189158e-08 -1.1152203e-05 -8.7566741e-06 2.0131444e-05 -185.6184 0 987300 -185.6184 -185.6184 -8.141653e-09 -4.6216984e-08 -4.4409327e-08 6.6201352e-08 -185.6184 0 987400 -185.6184 -185.6184 1.3412467e-10 -2.9313221e-10 -2.8750504e-10 9.8301127e-10 -185.6184 0 987406 -185.6184 -185.6184 -5.1599352e-10 -1.1009403e-10 -9.4286412e-10 -4.9502242e-10 -185.6184 0 Loop time of 16.4161 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 = -185.618115648 -185.618403138 -185.618403138 Force two-norm initial, final = 0.313714 4.81636e-12 Force max component initial, final = 0.217684 3.9316e-12 Final line search alpha, max atom move = 1 3.9316e-12 Iterations, force evaluations = 1270 2539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.331 | 14.331 | 14.331 | 0.0 | 87.30 Neigh | 0.48981 | 0.48981 | 0.48981 | 0.0 | 2.98 Comm | 0.50374 | 0.50374 | 0.50374 | 0.0 | 3.07 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0026138 | 0.0026138 | 0.0026138 | 0.0 | 0.02 Other | | 1.089 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 116 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 : 987406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987406 -185.63967 -185.63967 4.7779788 66.506896 -45.114774 -7.0581853 -185.63967 0 987500 -185.6399 -185.6399 0.62349243 0.79826748 0.36751058 0.70469922 -185.6399 0 987600 -185.6399 -185.6399 0.39788578 0.62553555 0.51158191 0.05653988 -185.6399 0 987700 -185.6399 -185.6399 0.30713618 0.56425491 0.31480394 0.042349694 -185.6399 0 987800 -185.63991 -185.63991 -0.65133954 -0.8814279 -0.87974735 -0.19284337 -185.63991 0 987900 -185.63991 -185.63991 0.30935769 0.14268956 0.32913062 0.45625288 -185.63991 0 988000 -185.63991 -185.63991 0.23841417 0.24415114 0.41389532 0.057196064 -185.63991 0 988100 -185.63991 -185.63991 0.036847343 0.11690117 0.033115514 -0.039474658 -185.63991 0 988200 -185.63991 -185.63991 -0.015597402 0.056609604 -0.0083051108 -0.095096699 -185.63991 0 988300 -185.63991 -185.63991 0.00029552831 8.5956676e-05 0.00037170597 0.00042892228 -185.63991 0 988400 -185.63991 -185.63991 -8.2830993e-06 -1.0667864e-05 -9.3180129e-06 -4.8634211e-06 -185.63991 0 988500 -185.63991 -185.63991 -6.6113436e-07 -9.0827855e-08 -1.2626233e-06 -6.2995192e-07 -185.63991 0 988600 -185.63991 -185.63991 8.7838232e-08 1.0870966e-08 1.3231881e-07 1.2032492e-07 -185.63991 0 988608 -185.63991 -185.63991 -3.5155875e-09 4.1662566e-08 -1.5414609e-08 -3.6794719e-08 -185.63991 0 Loop time of 16.1354 on 1 procs for 1202 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 = -185.639673854 -185.639909142 -185.639909142 Force two-norm initial, final = 0.337336 2.54058e-10 Force max component initial, final = 0.277259 1.73625e-10 Final line search alpha, max atom move = 1 1.73625e-10 Iterations, force evaluations = 1202 2403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.457 | 14.457 | 14.457 | 0.0 | 89.59 Neigh | 0.20489 | 0.20489 | 0.20489 | 0.0 | 1.27 Comm | 0.34062 | 0.34062 | 0.34062 | 0.0 | 2.11 Output | 0.020814 | 0.020814 | 0.020814 | 0.0 | 0.13 Modify | 0.022934 | 0.022934 | 0.022934 | 0.0 | 0.14 Other | | 1.09 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 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 : 988608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988608 -185.65633 -185.65633 -5.7099619 60.851522 -51.046659 -26.934749 -185.65633 0 988700 -185.65654 -185.65654 0.023749548 -0.097866796 -0.12561366 0.2947291 -185.65654 0 988800 -185.65655 -185.65655 0.040595789 0.054967314 0.041331803 0.025488248 -185.65655 0 988900 -185.65655 -185.65655 -0.052067727 -0.24442273 0.08606596 0.0021535905 -185.65655 0 989000 -185.65655 -185.65655 -0.15026589 -0.1535746 -0.14442904 -0.15279403 -185.65655 0 989100 -185.65655 -185.65655 -0.032288363 -0.028398468 -0.040785645 -0.027680977 -185.65655 0 989200 -185.65655 -185.65655 -0.0032765681 -0.0020277123 -0.0059602291 -0.0018417628 -185.65655 0 989300 -185.65655 -185.65655 -0.00055158734 -0.00048847714 -0.00068395381 -0.00048233107 -185.65655 0 989385 -185.65655 -185.65655 -1.6139391e-06 -2.816006e-06 -2.889556e-06 8.6374467e-07 -185.65655 0 Loop time of 10.7583 on 1 procs for 777 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.656332358 -185.656546108 -185.656546108 Force two-norm initial, final = 0.350341 8.62489e-08 Force max component initial, final = 0.253692 2.09389e-08 Final line search alpha, max atom move = 0.5 1.04695e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2894 | 9.2894 | 9.2894 | 0.0 | 86.35 Neigh | 0.49065 | 0.49065 | 0.49065 | 0.0 | 4.56 Comm | 0.31717 | 0.31717 | 0.31717 | 0.0 | 2.95 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.022111 | 0.022111 | 0.022111 | 0.0 | 0.21 Other | | 0.6386 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 98 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 : 989385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989385 -185.66432 -185.66432 -2.6645595 59.139355 -54.316318 -12.816716 -185.66432 0 989400 -185.66444 -185.66444 -0.88558463 -3.2062292 -3.1130438 3.6625191 -185.66444 0 989500 -185.66444 -185.66444 -0.32814233 -0.38303854 -0.15378248 -0.44760598 -185.66444 0 989600 -185.66444 -185.66444 -0.26882848 -0.28483596 -0.36382102 -0.15782847 -185.66444 0 989700 -185.66444 -185.66444 -0.055518428 -0.015790101 -0.060877031 -0.089888152 -185.66444 0 989800 -185.66444 -185.66444 -0.0060684089 -0.019965144 -0.017738217 0.019498134 -185.66444 0 989900 -185.66444 -185.66444 -0.00042901496 -0.00061821472 -0.0003932079 -0.00027562224 -185.66444 0 990000 -185.66444 -185.66444 -0.00049066901 -0.00047563808 -0.0004638317 -0.00053253725 -185.66444 0 990100 -185.66444 -185.66444 4.0822965e-06 3.7339149e-06 3.5166337e-06 4.9963408e-06 -185.66444 0 990200 -185.66444 -185.66444 -3.1779978e-10 -3.6609282e-10 -2.213698e-09 1.6263914e-09 -185.66444 0 990300 -185.66444 -185.66444 2.0735937e-10 3.6531761e-10 -2.8778408e-09 3.1346013e-09 -185.66444 0 990366 -185.66444 -185.66444 -1.0259375e-10 -4.4628575e-11 6.2943344e-12 -2.6944701e-10 -185.66444 0 Loop time of 12.9916 on 1 procs for 981 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 = -185.664324236 -185.664444912 -185.664444912 Force two-norm initial, final = 0.339169 1.96336e-12 Force max component initial, final = 0.246542 1.12331e-12 Final line search alpha, max atom move = 1 1.12331e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.489 | 11.489 | 11.489 | 0.0 | 88.44 Neigh | 0.091887 | 0.091887 | 0.091887 | 0.0 | 0.71 Comm | 0.35889 | 0.35889 | 0.35889 | 0.0 | 2.76 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0020542 | 0.0020542 | 0.0020542 | 0.0 | 0.02 Other | | 1.049 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 990366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990366 -185.66019 -185.66019 1.4609804 52.907888 -55.53819 7.0132428 -185.66019 0 990400 -185.66028 -185.66028 0.15289707 -0.039233376 0.17518513 0.32273946 -185.66028 0 990500 -185.66029 -185.66029 -0.10951987 -0.37552608 -0.40957452 0.45654099 -185.66029 0 990600 -185.66029 -185.66029 -0.17298684 -0.14714601 -0.25393354 -0.11788095 -185.66029 0 990700 -185.66029 -185.66029 -0.14264163 -0.060227083 -0.14265271 -0.22504508 -185.66029 0 990800 -185.66029 -185.66029 0.00017838697 0.00036978855 0.00020517334 -3.9800971e-05 -185.66029 0 990838 -185.66029 -185.66029 -0.0003810034 0.00079395197 -0.0013294017 -0.0006075605 -185.66029 0 Loop time of 6.27282 on 1 procs for 472 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 = -185.660192062 -185.660287101 -185.660287101 Force two-norm initial, final = 0.321193 7.31089e-06 Force max component initial, final = 0.231524 5.54398e-06 Final line search alpha, max atom move = 1 5.54398e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7054 | 5.7054 | 5.7054 | 0.0 | 90.95 Neigh | 0.089702 | 0.089702 | 0.089702 | 0.0 | 1.43 Comm | 0.17724 | 0.17724 | 0.17724 | 0.0 | 2.83 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.02 Other | | 0.2993 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 990838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990838 -185.64134 -185.64134 6.4326385 42.422249 -54.598038 31.473705 -185.64134 0 990900 -185.64158 -185.64158 -0.54071371 0.048135018 -0.35120605 -1.3190701 -185.64158 0 991000 -185.64158 -185.64158 -0.25971267 -0.57718912 -0.60767599 0.40572708 -185.64158 0 991100 -185.64159 -185.64159 -0.024601228 0.032852953 -0.09463383 -0.012022806 -185.64159 0 991200 -185.64159 -185.64159 -0.0045309517 -0.028753309 0.01619291 -0.0010324559 -185.64159 0 991300 -185.64159 -185.64159 -0.00014714118 -0.00021463729 -0.00032336496 9.6578712e-05 -185.64159 0 991377 -185.64159 -185.64159 -7.0912076e-06 -0.00047148723 -0.00013146661 0.00058168022 -185.64159 0 Loop time of 7.62737 on 1 procs for 539 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 = -185.64134187 -185.641588508 -185.641588508 Force two-norm initial, final = 0.317797 3.17208e-06 Force max component initial, final = 0.227608 2.4247e-06 Final line search alpha, max atom move = 1 2.4247e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3569 | 6.3569 | 6.3569 | 0.0 | 83.34 Neigh | 0.45997 | 0.45997 | 0.45997 | 0.0 | 6.03 Comm | 0.31222 | 0.31222 | 0.31222 | 0.0 | 4.09 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.01 Other | | 0.4969 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991377 -185.60658 -185.60658 11.851982 28.53137 -51.608147 58.632724 -185.60658 0 991400 -185.60715 -185.60715 -2.3439422 -0.14374379 -4.9991157 -1.888967 -185.60715 0 991500 -185.60721 -185.60721 -0.55248018 0.85578742 -1.1016135 -1.4116145 -185.60721 0 991600 -185.60722 -185.60722 0.14916233 -1.1375057 1.6346877 -0.049694959 -185.60722 0 991700 -185.60722 -185.60722 0.039431981 0.052600239 0.012242607 0.053453098 -185.60722 0 991800 -185.60722 -185.60722 0.015375343 0.0014370152 0.030224501 0.014464513 -185.60722 0 991891 -185.60722 -185.60722 0.0012636954 0.0025948153 0.0024836943 -0.0012874233 -185.60722 0 Loop time of 7.30182 on 1 procs for 514 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 = -185.606575541 -185.607224547 -185.607224547 Force two-norm initial, final = 0.350028 1.60289e-05 Force max component initial, final = 0.24444 1.08172e-05 Final line search alpha, max atom move = 1 1.08172e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1693 | 6.1693 | 6.1693 | 0.0 | 84.49 Neigh | 0.50728 | 0.50728 | 0.50728 | 0.0 | 6.95 Comm | 0.22622 | 0.22622 | 0.22622 | 0.0 | 3.10 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.02 Other | | 0.3977 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991891 -185.55643 -185.55643 17.20919 12.638854 -46.937655 85.926372 -185.55643 0 991900 -185.55734 -185.55734 37.064615 39.071644 26.72052 45.401681 -185.55734 0 992000 -185.55769 -185.55769 -0.077650332 1.6562548 -1.2573173 -0.6318885 -185.55769 0 992100 -185.55771 -185.55771 -0.078997271 -0.073175111 -0.10005705 -0.063759654 -185.55771 0 992200 -185.55771 -185.55771 -0.064023148 0.14995851 -0.20938369 -0.13264426 -185.55771 0 992300 -185.55771 -185.55771 -0.0036554048 -0.0038516229 -0.019231348 0.012116756 -185.55771 0 992400 -185.55771 -185.55771 -0.00130074 -0.00064173204 -0.00090083141 -0.0023596565 -185.55771 0 992485 -185.55771 -185.55771 4.5238219e-05 8.3101871e-05 5.2865898e-05 -2.5311237e-07 -185.55771 0 Loop time of 8.48074 on 1 procs for 594 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 = -185.556427925 -185.557710995 -185.557710995 Force two-norm initial, final = 0.417533 4.13671e-07 Force max component initial, final = 0.358263 3.46523e-07 Final line search alpha, max atom move = 1 3.46523e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1382 | 7.1382 | 7.1382 | 0.0 | 84.17 Neigh | 0.5437 | 0.5437 | 0.5437 | 0.0 | 6.41 Comm | 0.25641 | 0.25641 | 0.25641 | 0.0 | 3.02 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 0.02 Other | | 0.5403 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 113 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 : 992485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992485 -185.49319 -185.49319 15.824674 -5.6609533 -43.410067 96.545041 -185.49319 0 992500 -185.49475 -185.49475 14.45985 5.729753 45.373009 -7.7232122 -185.49475 0 992600 -185.49506 -185.49506 0.48485194 -1.0671713 -1.2391906 3.7609177 -185.49506 0 992700 -185.49511 -185.49511 0.71648717 -0.54261139 2.4458438 0.24622906 -185.49511 0 992800 -185.49511 -185.49511 -0.051532163 -0.049149521 -0.066646244 -0.038800722 -185.49511 0 992900 -185.49511 -185.49511 0.0014078421 -0.032869409 0.041471813 -0.0043788777 -185.49511 0 993000 -185.49511 -185.49511 0.0016728479 -0.001729925 0.0002088743 0.0065395943 -185.49511 0 993100 -185.49511 -185.49511 1.9676584e-05 8.6397392e-05 -2.2970647e-05 -4.396991e-06 -185.49511 0 993200 -185.49511 -185.49511 1.9142022e-07 0.00019080725 -0.00011452844 -7.5704555e-05 -185.49511 0 993300 -185.49511 -185.49511 -1.9171539e-06 2.3752803e-05 -6.2031499e-05 3.2527235e-05 -185.49511 0 993310 -185.49511 -185.49511 -4.6399935e-06 -5.453004e-05 1.5181888e-05 2.5428172e-05 -185.49511 0 Loop time of 12.1124 on 1 procs for 825 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 = -185.493192156 -185.495114204 -185.495114204 Force two-norm initial, final = 0.450734 2.63022e-07 Force max component initial, final = 0.402596 2.27451e-07 Final line search alpha, max atom move = 1 2.27451e-07 Iterations, force evaluations = 825 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9179 | 9.9179 | 9.9179 | 0.0 | 81.88 Neigh | 0.87067 | 0.87067 | 0.87067 | 0.0 | 7.19 Comm | 0.35396 | 0.35396 | 0.35396 | 0.0 | 2.92 Output | 0.020732 | 0.020732 | 0.020732 | 0.0 | 0.17 Modify | 0.0016971 | 0.0016971 | 0.0016971 | 0.0 | 0.01 Other | | 0.9474 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 248 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993310 -185.42016 -185.42016 15.462806 -21.642134 -38.693233 106.72379 -185.42016 0 993400 -185.42258 -185.42258 5.4711495 2.2218208 9.7638545 4.4277733 -185.42258 0 993500 -185.42263 -185.42263 -0.15198912 -1.0008571 -0.10285094 0.64774067 -185.42263 0 993600 -185.42263 -185.42263 0.042155815 0.014118315 0.03028547 0.082063661 -185.42263 0 993700 -185.42264 -185.42264 0.0015850676 0.047237713 -0.046733756 0.0042512459 -185.42264 0 993800 -185.42264 -185.42264 -0.0018405446 -0.011476524 0.00079053949 0.005164351 -185.42264 0 993900 -185.42264 -185.42264 0.00040145729 -0.0057157929 0.0046779251 0.0022422397 -185.42264 0 994000 -185.42264 -185.42264 0.00088010797 0.00032067761 -0.00064094554 0.0029605919 -185.42264 0 994100 -185.42264 -185.42264 -9.6847695e-08 -7.125816e-07 -4.200702e-07 8.4210871e-07 -185.42264 0 994200 -185.42264 -185.42264 -1.5618135e-07 -2.1193884e-07 -1.8906565e-07 -6.7539568e-08 -185.42264 0 994300 -185.42264 -185.42264 -8.7126154e-09 -7.1653985e-09 -2.0642664e-08 1.6702165e-09 -185.42264 0 994400 -185.42264 -185.42264 -1.6393491e-10 1.1302494e-10 7.8456186e-11 -6.8328586e-10 -185.42264 0 994443 -185.42264 -185.42264 -1.6362651e-09 -3.3108792e-09 6.0062445e-10 -2.1985407e-09 -185.42264 0 Loop time of 15.7577 on 1 procs for 1133 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 = -185.420158209 -185.422635079 -185.422635079 Force two-norm initial, final = 0.492631 1.95015e-11 Force max component initial, final = 0.445128 1.3814e-11 Final line search alpha, max atom move = 1 1.3814e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.685 | 13.685 | 13.685 | 0.0 | 86.85 Neigh | 0.69559 | 0.69559 | 0.69559 | 0.0 | 4.41 Comm | 0.38838 | 0.38838 | 0.38838 | 0.0 | 2.46 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0030055 | 0.0030055 | 0.0030055 | 0.0 | 0.02 Other | | 0.9849 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 153 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994443 -185.34149 -185.34149 25.799854 -21.883155 -26.946203 126.22892 -185.34149 0 994500 -185.3443 -185.3443 1.3616639 1.1766792 0.62690365 2.2814088 -185.3443 0 994600 -185.34451 -185.34451 -0.73567187 0.12644634 -1.2186615 -1.1148005 -185.34451 0 994700 -185.34452 -185.34452 -0.36683435 -1.0512976 -0.75648839 0.70728294 -185.34452 0 994800 -185.34453 -185.34453 0.51290198 0.042372533 1.0295232 0.46681025 -185.34453 0 994900 -185.34453 -185.34453 -0.080061815 0.22261037 -0.34857669 -0.11421912 -185.34453 0 995000 -185.34453 -185.34453 0.017236174 0.090667422 0.047570005 -0.086528904 -185.34453 0 995100 -185.34453 -185.34453 -0.073935766 -0.16604067 -0.058570801 0.0028041753 -185.34453 0 995200 -185.34453 -185.34453 0.00019907822 0.0012128294 -0.0033723363 0.0027567415 -185.34453 0 995300 -185.34453 -185.34453 8.1711511e-05 0.00028633419 -0.00022896333 0.00018776367 -185.34453 0 995384 -185.34453 -185.34453 0.00029464436 0.00030935936 0.00019919587 0.00037537785 -185.34453 0 Loop time of 13.7175 on 1 procs for 941 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 = -185.341491587 -185.344528499 -185.344528499 Force two-norm initial, final = 0.557906 2.25488e-06 Force max component initial, final = 0.526586 1.56563e-06 Final line search alpha, max atom move = 1 1.56563e-06 Iterations, force evaluations = 941 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.323 | 11.323 | 11.323 | 0.0 | 82.54 Neigh | 1.1529 | 1.1529 | 1.1529 | 0.0 | 8.40 Comm | 0.42511 | 0.42511 | 0.42511 | 0.0 | 3.10 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.063323 | 0.063323 | 0.063323 | 0.0 | 0.46 Other | | 0.7531 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 254 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995384 -185.26153 -185.26153 28.613867 -36.894607 -22.620272 145.35648 -185.26153 0 995400 -185.26448 -185.26448 -2.194132 -9.2222335 -1.1526575 3.792495 -185.26448 0 995500 -185.26505 -185.26505 0.68826429 -0.81454185 -2.0906718 4.9700066 -185.26505 0 995600 -185.26523 -185.26523 1.185391 0.35042261 0.43552256 2.7702278 -185.26523 0 995700 -185.26524 -185.26524 1.7294024 1.0762901 0.95632042 3.1555967 -185.26524 0 995800 -185.26525 -185.26525 -0.22011246 -0.18391037 -0.27305485 -0.20337217 -185.26525 0 995900 -185.26526 -185.26526 -1.1237188 -1.2205327 -1.7748401 -0.37578371 -185.26526 0 996000 -185.26526 -185.26526 -0.011138655 0.0023541068 -0.012306326 -0.023463747 -185.26526 0 996100 -185.26526 -185.26526 0.0019249217 0.037181494 -0.015806394 -0.015600335 -185.26526 0 996200 -185.26526 -185.26526 -9.9668509e-07 -3.2368653e-06 -1.0368536e-05 1.0615346e-05 -185.26526 0 996300 -185.26526 -185.26526 7.5949933e-08 8.9497395e-08 7.3318909e-08 6.5033495e-08 -185.26526 0 996357 -185.26526 -185.26526 -2.5265234e-09 -1.7867348e-09 -4.9092133e-09 -8.836221e-10 -185.26526 0 Loop time of 15.665 on 1 procs for 973 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 = -185.261532694 -185.265259543 -185.265259543 Force two-norm initial, final = 0.643551 2.68191e-11 Force max component initial, final = 0.60656 2.04942e-11 Final line search alpha, max atom move = 1 2.04942e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.36 | 11.36 | 11.36 | 0.0 | 72.52 Neigh | 2.6561 | 2.6561 | 2.6561 | 0.0 | 16.96 Comm | 0.66818 | 0.66818 | 0.66818 | 0.0 | 4.27 Output | 0.020764 | 0.020764 | 0.020764 | 0.0 | 0.13 Modify | 0.00213 | 0.00213 | 0.00213 | 0.0 | 0.01 Other | | 0.9576 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 550 Dangerous builds = 455 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996357 -185.18504 -185.18504 29.819281 -34.064289 -17.683549 141.20568 -185.18504 0 996400 -185.18828 -185.18828 11.692052 13.40248 4.0015563 17.672119 -185.18828 0 996500 -185.18853 -185.18853 -0.12242882 4.3583253 4.3583689 -9.0839806 -185.18853 0 996600 -185.18861 -185.18861 1.9822227 3.9463457 4.1284206 -2.1280983 -185.18861 0 996700 -185.18863 -185.18863 0.63824692 1.4482229 1.389027 -0.92250906 -185.18863 0 996800 -185.18863 -185.18863 -0.06260486 -0.17481225 -0.17848292 0.16548058 -185.18863 0 996900 -185.18864 -185.18864 -0.58998541 -0.40461518 -0.42157076 -0.94377028 -185.18864 0 997000 -185.18864 -185.18864 0.01239816 0.017392916 0.0039899901 0.015811573 -185.18864 0 997100 -185.18864 -185.18864 -0.0034731584 -0.0031916412 -0.0038235617 -0.0034042722 -185.18864 0 997173 -185.18864 -185.18864 0.0007503353 -0.0039555852 0.0021529632 0.0040536278 -185.18864 0 Loop time of 13.0874 on 1 procs for 816 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 = -185.18504294 -185.188636376 -185.188636376 Force two-norm initial, final = 0.621666 2.6691e-05 Force max component initial, final = 0.589486 1.69196e-05 Final line search alpha, max atom move = 1 1.69196e-05 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2947 | 9.2947 | 9.2947 | 0.0 | 71.02 Neigh | 2.5976 | 2.5976 | 2.5976 | 0.0 | 19.85 Comm | 0.50115 | 0.50115 | 0.50115 | 0.0 | 3.83 Output | 0.020642 | 0.020642 | 0.020642 | 0.0 | 0.16 Modify | 0.0016994 | 0.0016994 | 0.0016994 | 0.0 | 0.01 Other | | 0.6716 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 541 Dangerous builds = 450 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997173 -185.18863 -185.18863 0.0021784044 -0.0042240057 -0.0014899172 0.012249136 -185.18863 0 997200 -185.18863 -185.18863 -0.001322227 -0.00071544517 -0.001921134 -0.0013301018 -185.18863 0 997254 -185.18863 -185.18863 0.00013103017 0.00013748196 0.0001259531 0.00012965546 -185.18863 0 Loop time of 1.01473 on 1 procs for 81 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.188632229 -185.188632229 -185.188632229 Force two-norm initial, final = 5.53277e-05 9.59805e-07 Force max component initial, final = 5.11593e-05 5.74202e-07 Final line search alpha, max atom move = 1 5.74202e-07 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89624 | 0.89624 | 0.89624 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041478 | 0.0041478 | 0.0041478 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Other | | 0.1141 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 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 : 997254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997254 -185.11445 -185.11445 21.742526 -36.947706 -15.72806 117.90335 -185.11445 0 997300 -185.11704 -185.11704 0.10746095 1.4175051 1.5517157 -2.646838 -185.11704 0 997400 -185.11716 -185.11716 -0.14130675 0.52921044 0.5184991 -1.4716298 -185.11716 0 997500 -185.11719 -185.11719 0.91079528 1.9722132 1.9599981 -1.1998255 -185.11719 0 997600 -185.1172 -185.1172 0.55160366 1.0629394 1.006904 -0.4150324 -185.1172 0 997700 -185.11721 -185.11721 -0.093097017 0.57898761 -0.33469827 -0.52358039 -185.11721 0 997800 -185.11721 -185.11721 -0.060680481 -0.11002077 -0.086666041 0.014645371 -185.11721 0 997900 -185.11721 -185.11721 -0.0050153518 -0.098979938 0.0010882582 0.082845624 -185.11721 0 998000 -185.11721 -185.11721 -0.023139988 -0.047933588 0.11414363 -0.13563001 -185.11721 0 998100 -185.11721 -185.11721 -0.0018651246 -0.0026146065 -0.0025500054 -0.00043076198 -185.11721 0 998200 -185.11721 -185.11721 -0.00015651136 -2.9358275e-06 -0.0002544859 -0.00021211236 -185.11721 0 998300 -185.11721 -185.11721 -6.1888103e-06 -9.4965341e-06 -8.9562512e-06 -1.1364553e-07 -185.11721 0 998311 -185.11721 -185.11721 -1.0438059e-08 9.5906127e-07 -1.0169779e-06 2.6602412e-08 -185.11721 0 Loop time of 15.0413 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.114449019 -185.117206165 -185.117206165 Force two-norm initial, final = 0.531054 2.60511e-08 Force max component initial, final = 0.492431 5.25482e-09 Final line search alpha, max atom move = 0.5 2.62741e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.491 | 11.491 | 11.491 | 0.0 | 76.40 Neigh | 1.9448 | 1.9448 | 1.9448 | 0.0 | 12.93 Comm | 0.50431 | 0.50431 | 0.50431 | 0.0 | 3.35 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.018448 | 0.018448 | 0.018448 | 0.0 | 0.12 Other | | 1.082 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 404 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998311 -185.04993 -185.04993 3.4580303 -62.240775 -15.741128 88.355994 -185.04993 0 998400 -185.05183 -185.05183 -0.060005153 -2.2757981 -2.0080158 4.1037985 -185.05183 0 998500 -185.05186 -185.05186 -1.0977138 -2.0612134 -2.1977207 0.9657928 -185.05186 0 998600 -185.05187 -185.05187 -0.63433805 -1.3490476 -1.1393538 0.5853873 -185.05187 0 998700 -185.05187 -185.05187 0.44592216 0.27594752 0.52240514 0.53941382 -185.05187 0 998800 -185.05187 -185.05187 0.037395366 -0.017571945 0.12410147 0.0056565765 -185.05187 0 998900 -185.05187 -185.05187 -0.016743833 0.00075061503 -0.080945684 0.02996357 -185.05187 0 999000 -185.05187 -185.05187 -0.025392815 -0.014678721 -0.062188305 0.00068858136 -185.05187 0 999100 -185.05187 -185.05187 -0.027864376 0.01841707 -0.055792637 -0.046217563 -185.05187 0 999200 -185.05187 -185.05187 -0.010327094 0.002391626 -0.0077812835 -0.025591625 -185.05187 0 999300 -185.05187 -185.05187 -0.011965641 -0.012645694 -0.012426266 -0.010824962 -185.05187 0 999400 -185.05187 -185.05187 0.0029261357 0.0052810284 0.0017218863 0.0017754924 -185.05187 0 999500 -185.05187 -185.05187 -2.6643649e-05 -0.0028531172 -0.0012554471 0.0040286334 -185.05187 0 999600 -185.05187 -185.05187 -9.4366104e-06 -5.126043e-05 1.1876898e-05 1.1073701e-05 -185.05187 0 999700 -185.05187 -185.05187 -1.6482978e-07 -8.6181092e-07 -4.4163801e-07 8.0895959e-07 -185.05187 0 999727 -185.05187 -185.05187 2.1000304e-09 5.2510149e-08 1.0360639e-07 -1.4981645e-07 -185.05187 0 Loop time of 19.3308 on 1 procs for 1416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.049928589 -185.051871446 -185.051871446 Force two-norm initial, final = 0.465738 3.02932e-09 Force max component initial, final = 0.36915 6.25815e-10 Final line search alpha, max atom move = 0.5 3.12907e-10 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.769 | 15.769 | 15.769 | 0.0 | 81.57 Neigh | 1.6547 | 1.6547 | 1.6547 | 0.0 | 8.56 Comm | 0.51958 | 0.51958 | 0.51958 | 0.0 | 2.69 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.00 Modify | 0.0030246 | 0.0030246 | 0.0030246 | 0.0 | 0.02 Other | | 1.384 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 364 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999727 -184.99344 -184.99344 10.609241 -49.870498 -10.002375 91.700597 -184.99344 0 999800 -184.99488 -184.99488 5.4972513 7.6548625 12.094494 -3.2576024 -184.99488 0 999900 -184.99494 -184.99494 -1.2271596 -0.93089345 -2.460974 -0.2896113 -184.99494 0 1000000 -184.99495 -184.99495 -1.0037542 -2.2691783 -1.7728491 1.0307649 -184.99495 0 1000100 -184.99496 -184.99496 0.75234273 0.38028975 1.0057946 0.87094385 -184.99496 0 1000200 -184.99496 -184.99496 -0.047920698 -0.21142605 -0.046946271 0.11461023 -184.99496 0 1000300 -184.99496 -184.99496 -0.15596215 -0.091580424 -0.13680759 -0.23949843 -184.99496 0 1000400 -184.99496 -184.99496 0.12016182 0.12974668 0.10389351 0.12684528 -184.99496 0 1000500 -184.99496 -184.99496 -0.03609227 -0.020502434 -0.040486977 -0.047287399 -184.99496 0 1000600 -184.99496 -184.99496 0.016798195 0.012054479 0.0058205671 0.032519539 -184.99496 0 1000700 -184.99496 -184.99496 0.00025221686 -7.9473161e-05 0.00033778303 0.00049834072 -184.99496 0 1000800 -184.99496 -184.99496 -2.4029602e-06 -3.0916882e-05 2.7340676e-05 -3.6326744e-06 -184.99496 0 1000900 -184.99496 -184.99496 -2.3903578e-08 -6.7478007e-07 1.955448e-07 4.0752453e-07 -184.99496 0 1000966 -184.99496 -184.99496 -1.237044e-09 -1.7804175e-08 -4.2139778e-09 1.8307021e-08 -184.99496 0 Loop time of 17.5991 on 1 procs for 1239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.993439108 -184.994963115 -184.994963115 Force two-norm initial, final = 0.44593 3.39764e-10 Force max component initial, final = 0.383187 9.52689e-11 Final line search alpha, max atom move = 1 9.52689e-11 Iterations, force evaluations = 1239 2477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.04 | 14.04 | 14.04 | 0.0 | 79.77 Neigh | 1.9801 | 1.9801 | 1.9801 | 0.0 | 11.25 Comm | 0.50965 | 0.50965 | 0.50965 | 0.0 | 2.90 Output | 0.020829 | 0.020829 | 0.020829 | 0.0 | 0.12 Modify | 0.022971 | 0.022971 | 0.022971 | 0.0 | 0.13 Other | | 1.026 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 446 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000966 -184.94693 -184.94693 -1.0788194 -52.741243 -17.357072 66.861857 -184.94693 0 1001000 -184.94777 -184.94777 -6.5477561 -3.056242 -6.524739 -10.062287 -184.94777 0 1001100 -184.94782 -184.94782 0.95058557 0.15596686 1.1893923 1.5063975 -184.94782 0 1001200 -184.94783 -184.94783 -0.10046579 0.076879535 -0.28124942 -0.097027482 -184.94783 0 1001300 -184.94783 -184.94783 -0.018838405 -0.01464704 -0.012961816 -0.028906359 -184.94783 0 1001400 -184.94783 -184.94783 -0.053687143 -0.1254653 -0.031124485 -0.0044716395 -184.94783 0 1001500 -184.94783 -184.94783 -0.0013996161 -0.0016923888 -0.00086883539 -0.001637624 -184.94783 0 1001593 -184.94783 -184.94783 0.00012710842 1.3034765e-06 0.0002234986 0.00015652319 -184.94783 0 Loop time of 8.42125 on 1 procs for 627 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.946934434 -184.947826678 -184.947826678 Force two-norm initial, final = 0.369189 1.35894e-06 Force max component initial, final = 0.279448 9.34117e-07 Final line search alpha, max atom move = 1 9.34117e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8001 | 6.8001 | 6.8001 | 0.0 | 80.75 Neigh | 0.67042 | 0.67042 | 0.67042 | 0.0 | 7.96 Comm | 0.31316 | 0.31316 | 0.31316 | 0.0 | 3.72 Output | 0.020699 | 0.020699 | 0.020699 | 0.0 | 0.25 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.02 Other | | 0.6156 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22380 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 192.931 Neighbor list builds = 119 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 : 1001593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001593 -184.91052 -184.91052 5.3913552 -29.451124 -10.058599 55.683789 -184.91052 0 1001600 -184.91094 -184.91094 14.907382 10.958182 20.103664 13.660301 -184.91094 0 1001700 -184.91109 -184.91109 -1.3417952 -0.88319108 -2.3319032 -0.81029145 -184.91109 0 1001800 -184.91109 -184.91109 -0.0966755 -0.06005085 -0.074638586 -0.15533706 -184.91109 0 1001900 -184.91109 -184.91109 0.25332686 0.32078702 0.22996608 0.20922749 -184.91109 0 1002000 -184.91109 -184.91109 -0.00092613536 -4.512209e-05 -0.0058116943 0.0030784103 -184.91109 0 1002100 -184.91109 -184.91109 -0.00096070557 -0.0039694299 -0.0015989738 0.0026862869 -184.91109 0 1002200 -184.91109 -184.91109 -0.00020916783 -0.0038114106 -0.0029874204 0.0061713275 -184.91109 0 1002300 -184.91109 -184.91109 -0.00016541243 -5.5238169e-05 -3.3146637e-05 -0.00040785249 -184.91109 0 1002400 -184.91109 -184.91109 -4.3360404e-06 -1.7041074e-05 -1.6349508e-05 2.0382461e-05 -184.91109 0 1002435 -184.91109 -184.91109 -8.998865e-08 -6.5559996e-08 -8.7845131e-08 -1.1656082e-07 -184.91109 0 Loop time of 10.8135 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 = -184.910518619 -184.911093323 -184.911093323 Force two-norm initial, final = 0.271715 1.74961e-09 Force max component initial, final = 0.232738 4.87137e-10 Final line search alpha, max atom move = 1 4.87137e-10 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5412 | 9.5412 | 9.5412 | 0.0 | 88.23 Neigh | 0.30289 | 0.30289 | 0.30289 | 0.0 | 2.80 Comm | 0.21023 | 0.21023 | 0.21023 | 0.0 | 1.94 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0017245 | 0.0017245 | 0.0017245 | 0.0 | 0.02 Other | | 0.7572 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22380 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 192.931 Neighbor list builds = 60 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 : 1002435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002435 -184.88563 -184.88563 3.2072979 -19.620038 -16.15804 45.399971 -184.88563 0 1002500 -184.88591 -184.88591 0.43266151 -0.15346672 -0.52605323 1.9775045 -184.88591 0 1002600 -184.88592 -184.88592 -0.0073610619 -0.027791296 -0.15672258 0.16243069 -184.88592 0 1002700 -184.88592 -184.88592 -0.10922426 -0.0051817425 0.021723226 -0.34421425 -184.88592 0 1002800 -184.88592 -184.88592 0.0015673172 -0.0013924815 -0.0024231248 0.008517558 -184.88592 0 1002900 -184.88592 -184.88592 -0.00055700771 0.016005738 0.023963655 -0.041640416 -184.88592 0 1003000 -184.88592 -184.88592 0.0038196075 -0.00049650213 0.0045269197 0.0074284051 -184.88592 0 1003100 -184.88592 -184.88592 0.0049889201 0.0085655207 -0.0031357951 0.0095370348 -184.88592 0 1003200 -184.88592 -184.88592 2.9932996e-06 2.8162493e-05 -3.3955773e-05 1.4773179e-05 -184.88592 0 1003300 -184.88592 -184.88592 3.2998266e-06 3.8842941e-06 2.6198899e-06 3.3952957e-06 -184.88592 0 1003400 -184.88592 -184.88592 2.9997158e-05 4.398047e-05 1.5000759e-05 3.1010246e-05 -184.88592 0 1003487 -184.88592 -184.88592 1.6915971e-06 3.7469576e-06 -1.5762003e-06 2.9040339e-06 -184.88592 0 Loop time of 13.696 on 1 procs for 1052 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.885630478 -184.885924959 -184.885924959 Force two-norm initial, final = 0.220451 2.18362e-08 Force max component initial, final = 0.189771 1.5664e-08 Final line search alpha, max atom move = 1 1.5664e-08 Iterations, force evaluations = 1052 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.981 | 11.981 | 11.981 | 0.0 | 87.48 Neigh | 0.40197 | 0.40197 | 0.40197 | 0.0 | 2.93 Comm | 0.29338 | 0.29338 | 0.29338 | 0.0 | 2.14 Output | 0.018562 | 0.018562 | 0.018562 | 0.0 | 0.14 Modify | 0.0020971 | 0.0020971 | 0.0020971 | 0.0 | 0.02 Other | | 0.9988 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22380 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 192.931 Neighbor list builds = 115 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 : 1003487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003487 -184.87343 -184.87343 -1.6505185 -26.495576 -4.3724594 25.91648 -184.87343 0 1003500 -184.8735 -184.8735 0.60309682 0.43105289 2.1297175 -0.75147991 -184.8735 0 1003600 -184.87352 -184.87352 -0.070498132 -0.04394251 -0.14103687 -0.026515021 -184.87352 0 1003700 -184.87352 -184.87352 -0.069132855 -0.20264642 -0.02261061 0.017858466 -184.87352 0 1003800 -184.87352 -184.87352 -0.013580559 -0.017996565 -0.027538406 0.0047932948 -184.87352 0 1003900 -184.87352 -184.87352 0.00010490518 0.0014016553 0.0011616593 -0.002248599 -184.87352 0 1003951 -184.87352 -184.87352 7.3393818e-07 -1.9141675e-07 1.8408813e-06 5.5235002e-07 -184.87352 0 Loop time of 6.0351 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.87342707 -184.873521468 -184.873521468 Force two-norm initial, final = 0.157058 1.19191e-07 Force max component initial, final = 0.110757 2.97943e-08 Final line search alpha, max atom move = 0.5 1.48971e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3811 | 5.3811 | 5.3811 | 0.0 | 89.16 Neigh | 0.1341 | 0.1341 | 0.1341 | 0.0 | 2.22 Comm | 0.1612 | 0.1612 | 0.1612 | 0.0 | 2.67 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.02 Other | | 0.3576 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22376 ave 22376 max 22376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22376 Ave neighs/atom = 192.897 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003951 -184.87308 -184.87308 2.1745997 -0.26489223 0.9063967 5.8822946 -184.87308 0 1004000 -184.87309 -184.87309 0.38045808 0.73387084 0.48557783 -0.078074436 -184.87309 0 1004100 -184.87309 -184.87309 0.056038171 0.077490038 0.078717307 0.011907169 -184.87309 0 1004200 -184.87309 -184.87309 -0.00091726547 -0.00043797891 -0.00058173748 -0.00173208 -184.87309 0 1004242 -184.87309 -184.87309 -0.0042326189 -0.001333568 -0.0084975103 -0.0028667783 -184.87309 0 Loop time of 3.69532 on 1 procs for 291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.873083071 -184.873089 -184.873089 Force two-norm initial, final = 0.0254848 3.82733e-05 Force max component initial, final = 0.0245892 3.55219e-05 Final line search alpha, max atom move = 1 3.55219e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3193 | 3.3193 | 3.3193 | 0.0 | 89.82 Neigh | 0.10953 | 0.10953 | 0.10953 | 0.0 | 2.96 Comm | 0.092544 | 0.092544 | 0.092544 | 0.0 | 2.50 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.02 Other | | 0.1732 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004242 -184.88469 -184.88469 10.005675 33.687645 6.176215 -9.8468344 -184.88469 0 1004300 -184.88473 -184.88473 0.1671282 1.0589097 0.3393872 -0.89691232 -184.88473 0 1004400 -184.88473 -184.88473 -0.027328051 -0.021312993 -0.022096484 -0.038574675 -184.88473 0 1004500 -184.88473 -184.88473 0.0005735539 0.0014388481 0.001829073 -0.0015472594 -184.88473 0 1004553 -184.88473 -184.88473 0.0096252807 0.0024956298 0.0077138198 0.018666393 -184.88473 0 Loop time of 4.05383 on 1 procs for 311 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.884686601 -184.884734383 -184.884734383 Force two-norm initial, final = 0.14962 8.52713e-05 Force max component initial, final = 0.140824 7.80402e-05 Final line search alpha, max atom move = 1 7.80402e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6341 | 3.6341 | 3.6341 | 0.0 | 89.65 Neigh | 0.11845 | 0.11845 | 0.11845 | 0.0 | 2.92 Comm | 0.11599 | 0.11599 | 0.11599 | 0.0 | 2.86 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.02 Other | | 0.1846 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 1004553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004553 -184.90852 -184.90852 1.4305229 25.29881 17.15695 -38.164191 -184.90852 0 1004600 -184.90874 -184.90874 -1.9767883 -4.1806423 -5.6984316 3.9487091 -184.90874 0 1004700 -184.90877 -184.90877 -0.12399492 -0.70866378 0.37866828 -0.041989251 -184.90877 0 1004800 -184.90877 -184.90877 0.21550895 0.30079589 0.082577663 0.2631533 -184.90877 0 1004900 -184.90877 -184.90877 0.062989239 0.2599475 0.17257402 -0.2435538 -184.90877 0 1005000 -184.90877 -184.90877 -0.05141327 -0.050641272 0.0014733062 -0.10507184 -184.90877 0 1005100 -184.90877 -184.90877 0.059505637 0.019248402 -0.020352144 0.17962065 -184.90877 0 1005200 -184.90877 -184.90877 -0.01015484 0.027196361 -0.0094746407 -0.048186239 -184.90877 0 1005300 -184.90877 -184.90877 0.0081500887 -0.0038403875 0.01601689 0.012273764 -184.90877 0 1005365 -184.90877 -184.90877 -0.00031961725 -0.00020218085 8.9192284e-05 -0.00084586319 -184.90877 0 Loop time of 10.5514 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 = -184.908522815 -184.908770402 -184.908770402 Force two-norm initial, final = 0.207042 8.04895e-06 Force max component initial, final = 0.159549 3.53664e-06 Final line search alpha, max atom move = 1 3.53664e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1934 | 9.1934 | 9.1934 | 0.0 | 87.13 Neigh | 0.33687 | 0.33687 | 0.33687 | 0.0 | 3.19 Comm | 0.2587 | 0.2587 | 0.2587 | 0.0 | 2.45 Output | 0.020749 | 0.020749 | 0.020749 | 0.0 | 0.20 Modify | 0.0016837 | 0.0016837 | 0.0016837 | 0.0 | 0.02 Other | | 0.7399 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005365 -184.94349 -184.94349 -10.543345 26.354207 3.3333713 -61.317614 -184.94349 0 1005400 -184.94404 -184.94404 -2.7759616 -4.6582067 -3.8335359 0.16385788 -184.94404 0 1005500 -184.9441 -184.9441 0.82544672 1.2446776 1.3185635 -0.086900949 -184.9441 0 1005600 -184.94411 -184.94411 0.16029293 0.18304537 0.087355493 0.21047794 -184.94411 0 1005700 -184.94411 -184.94411 -0.019594763 -0.043043482 0.0091463873 -0.024887196 -184.94411 0 1005800 -184.94411 -184.94411 -0.055789783 -0.10905634 0.013104857 -0.071417867 -184.94411 0 1005900 -184.94411 -184.94411 -0.0008788736 -0.013221403 0.022047547 -0.011462766 -184.94411 0 1006000 -184.94411 -184.94411 -0.00028438151 0.001335286 -0.0032026344 0.0010142039 -184.94411 0 1006065 -184.94411 -184.94411 -0.00024031543 -0.0017028468 0.00084720009 0.00013470046 -184.94411 0 Loop time of 9.76416 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 = -184.943487713 -184.944113196 -184.944113196 Force two-norm initial, final = 0.283846 8.7117e-06 Force max component initial, final = 0.256341 7.1171e-06 Final line search alpha, max atom move = 1 7.1171e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0512 | 8.0512 | 8.0512 | 0.0 | 82.46 Neigh | 0.97111 | 0.97111 | 0.97111 | 0.0 | 9.95 Comm | 0.26089 | 0.26089 | 0.26089 | 0.0 | 2.67 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 0.01 Other | | 0.4792 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 203 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 : 1006065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006065 -184.98889 -184.98889 -20.085603 31.150729 3.3085426 -94.716082 -184.98889 0 1006100 -184.98993 -184.98993 -10.662058 -9.1655078 -10.844042 -11.976625 -184.98993 0 1006200 -184.99004 -184.99004 2.0349951 1.9296734 0.21484029 3.9604718 -184.99004 0 1006300 -184.99007 -184.99007 1.3835673 -1.0447427 0.10196186 5.0934826 -184.99007 0 1006400 -184.99007 -184.99007 0.36715286 0.59583154 0.63654346 -0.13091642 -184.99007 0 1006500 -184.99007 -184.99007 0.043979387 -0.035403632 0.058776128 0.10856566 -184.99007 0 1006600 -184.99007 -184.99007 -0.0002187874 0.086501826 0.027948316 -0.1151065 -184.99007 0 1006700 -184.99007 -184.99007 -0.052969121 -0.031108845 -0.14349521 0.015696696 -184.99007 0 1006800 -184.99007 -184.99007 -0.0083365143 0.023202805 0.018464316 -0.066676664 -184.99007 0 1006900 -184.99007 -184.99007 0.0007588479 0.0011601219 -0.00072001419 0.001836436 -184.99007 0 1007000 -184.99007 -184.99007 -2.0061138e-05 -7.0866466e-05 5.6177952e-05 -4.5494901e-05 -184.99007 0 1007100 -184.99007 -184.99007 -2.3532386e-06 -9.3540608e-07 -8.849447e-07 -5.2393649e-06 -184.99007 0 1007152 -184.99007 -184.99007 1.890153e-10 1.6477193e-08 -8.4802945e-10 -1.5062117e-08 -184.99007 0 Loop time of 15.3896 on 1 procs for 1087 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.988893656 -184.990074453 -184.990074453 Force two-norm initial, final = 0.422307 2.39481e-09 Force max component initial, final = 0.395913 5.80873e-10 Final line search alpha, max atom move = 0.5 2.90436e-10 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.173 | 12.173 | 12.173 | 0.0 | 79.10 Neigh | 1.56 | 1.56 | 1.56 | 0.0 | 10.14 Comm | 0.63468 | 0.63468 | 0.63468 | 0.0 | 4.12 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0022504 | 0.0022504 | 0.0022504 | 0.0 | 0.01 Other | | 1.019 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 353 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007152 -185.04398 -185.04398 -23.133575 37.471623 1.8221233 -108.69447 -185.04398 0 1007200 -185.04549 -185.04549 0.79223027 -1.3867008 3.265393 0.49799855 -185.04549 0 1007300 -185.04561 -185.04561 -0.78925714 -0.69148439 -0.96973837 -0.70654867 -185.04561 0 1007400 -185.04565 -185.04565 -0.090293348 -0.062443158 -0.12739708 -0.081039801 -185.04565 0 1007500 -185.04565 -185.04565 -0.081184945 0.10019936 -0.12715077 -0.21660343 -185.04565 0 1007600 -185.04565 -185.04565 -0.0052509202 0.0027089562 -0.0158679 -0.002593817 -185.04565 0 1007700 -185.04565 -185.04565 -0.00011979506 0.00042938267 3.0374629e-05 -0.00081914247 -185.04565 0 1007779 -185.04565 -185.04565 3.012434e-06 -7.1001164e-05 -5.3273359e-05 0.00013331183 -185.04565 0 Loop time of 8.72266 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 = -185.043982353 -185.045650132 -185.045650132 Force two-norm initial, final = 0.48721 6.91511e-07 Force max component initial, final = 0.45424 5.57176e-07 Final line search alpha, max atom move = 1 5.57176e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0328 | 7.0328 | 7.0328 | 0.0 | 80.63 Neigh | 0.68614 | 0.68614 | 0.68614 | 0.0 | 7.87 Comm | 0.26016 | 0.26016 | 0.26016 | 0.0 | 2.98 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.021686 | 0.021686 | 0.021686 | 0.0 | 0.25 Other | | 0.7216 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 176 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 : 1007779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007779 -185.10723 -185.10723 -13.409623 51.694143 17.490601 -109.41361 -185.10723 0 1007800 -185.10894 -185.10894 -0.96376107 -4.5214523 -1.0901249 2.7202941 -185.10894 0 1007900 -185.10919 -185.10919 -3.9438493 -3.3810664 -3.9723178 -4.4781636 -185.10919 0 1008000 -185.10923 -185.10923 -1.8902281 -2.5778861 -2.3738606 -0.71893765 -185.10923 0 1008100 -185.10924 -185.10924 -0.87665938 -1.206594 -1.2515925 -0.17179161 -185.10924 0 1008200 -185.10924 -185.10924 0.32321395 0.36341529 0.49371775 0.11250881 -185.10924 0 1008300 -185.10924 -185.10924 0.012538596 -0.0773203 -0.10318765 0.21812374 -185.10924 0 1008400 -185.10924 -185.10924 0.063126827 -0.010313129 -0.0093552856 0.2090489 -185.10924 0 1008500 -185.10924 -185.10924 0.039954413 0.053581954 0.031395681 0.034885604 -185.10924 0 1008600 -185.10924 -185.10924 -0.014213029 -0.013038746 -0.017226167 -0.012374174 -185.10924 0 1008700 -185.10924 -185.10924 -0.00021511916 0.0042930394 0.00070053326 -0.0056389302 -185.10924 0 1008800 -185.10924 -185.10924 -4.7249225e-07 1.1750234e-06 3.6110375e-06 -6.2035377e-06 -185.10924 0 1008900 -185.10924 -185.10924 4.8780982e-07 6.8213673e-07 6.7775358e-07 1.0353914e-07 -185.10924 0 1008907 -185.10924 -185.10924 -1.847094e-08 2.2103398e-08 2.3314329e-08 -1.0083055e-07 -185.10924 0 Loop time of 16.056 on 1 procs for 1128 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.107225444 -185.109242212 -185.109242212 Force two-norm initial, final = 0.518581 2.56263e-09 Force max component initial, final = 0.457128 5.68969e-10 Final line search alpha, max atom move = 0.5 2.84484e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.683 | 12.683 | 12.683 | 0.0 | 78.99 Neigh | 1.7726 | 1.7726 | 1.7726 | 0.0 | 11.04 Comm | 0.54508 | 0.54508 | 0.54508 | 0.0 | 3.39 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.022753 | 0.022753 | 0.022753 | 0.0 | 0.14 Other | | 1.033 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 397 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008907 -185.17749 -185.17749 -27.869223 46.950627 19.435019 -149.99331 -185.17749 0 1009000 -185.18027 -185.18027 -0.39181723 1.8981325 1.3357447 -4.4093289 -185.18027 0 1009100 -185.18037 -185.18037 1.7125121 3.6675568 3.8370957 -2.3671162 -185.18037 0 1009200 -185.18041 -185.18041 0.89036058 1.8879954 1.7476807 -0.96459436 -185.18041 0 1009300 -185.18041 -185.18041 1.0644503 0.90948311 0.34838802 1.9354799 -185.18041 0 1009400 -185.18042 -185.18042 -0.23022075 -0.51051993 0.18307564 -0.36321796 -185.18042 0 1009500 -185.18042 -185.18042 0.16726406 0.14783695 0.19199821 0.16195703 -185.18042 0 1009600 -185.18042 -185.18042 -0.025655776 0.0041253274 -0.034189315 -0.04690334 -185.18042 0 1009700 -185.18042 -185.18042 -0.041668895 -0.044074211 -0.023881968 -0.057050507 -185.18042 0 1009800 -185.18042 -185.18042 -0.0032675161 -0.0066134335 0.00022789232 -0.0034170071 -185.18042 0 1009900 -185.18042 -185.18042 0.00090469629 0.00087236635 0.00072612427 0.0011155983 -185.18042 0 1009989 -185.18042 -185.18042 -0.00070638494 -0.00041856644 -0.00022329932 -0.0014772891 -185.18042 0 Loop time of 16.0111 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.177492425 -185.180417697 -185.180417697 Force two-norm initial, final = 0.669177 6.49396e-06 Force max component initial, final = 0.626536 6.17227e-06 Final line search alpha, max atom move = 1 6.17227e-06 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.512 | 12.512 | 12.512 | 0.0 | 78.14 Neigh | 2.0471 | 2.0471 | 2.0471 | 0.0 | 12.79 Comm | 0.46824 | 0.46824 | 0.46824 | 0.0 | 2.92 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.018573 | 0.018573 | 0.018573 | 0.0 | 0.12 Other | | 0.9653 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 499 Dangerous builds = 396 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009989 -185.25356 -185.25356 -35.564918 38.000901 16.584485 -161.28014 -185.25356 0 1010000 -185.25611 -185.25611 1.5545923 8.0279501 -21.689833 18.32566 -185.25611 0 1010100 -185.25704 -185.25704 -1.6091471 -1.5601577 -1.9354163 -1.3318674 -185.25704 0 1010200 -185.25708 -185.25708 -0.41258207 -0.24253655 0.90929626 -1.9045059 -185.25708 0 1010300 -185.25709 -185.25709 0.22664381 0.19342121 0.31781675 0.16869346 -185.25709 0 1010400 -185.25709 -185.25709 -0.01948217 -0.026127773 -0.0081347534 -0.024183984 -185.25709 0 1010500 -185.25709 -185.25709 0.0020917389 0.019652628 -0.047111206 0.033733794 -185.25709 0 1010600 -185.25709 -185.25709 -0.0022403131 0.001192263 -0.0034537328 -0.0044594696 -185.25709 0 1010700 -185.25709 -185.25709 -0.00022733949 -0.00024035755 -0.00020062195 -0.00024103898 -185.25709 0 1010800 -185.25709 -185.25709 -1.7866209e-06 -3.6124513e-06 1.3960614e-07 -1.8870175e-06 -185.25709 0 1010807 -185.25709 -185.25709 -5.0925609e-08 -5.1863179e-07 4.799527e-07 -1.1409774e-07 -185.25709 0 Loop time of 11.1104 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.253564041 -185.257091597 -185.257091597 Force two-norm initial, final = 0.703828 1.14749e-08 Force max component initial, final = 0.673477 2.1643e-09 Final line search alpha, max atom move = 0.5 1.08215e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3573 | 9.3573 | 9.3573 | 0.0 | 84.22 Neigh | 0.76844 | 0.76844 | 0.76844 | 0.0 | 6.92 Comm | 0.31047 | 0.31047 | 0.31047 | 0.0 | 2.79 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0016975 | 0.0016975 | 0.0016975 | 0.0 | 0.02 Other | | 0.6721 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 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 : 1010807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010807 -185.33322 -185.33322 -30.49943 34.597413 18.531476 -144.62718 -185.33322 0 1010900 -185.33641 -185.33641 -0.88249036 1.7973395 -1.6824575 -2.7623531 -185.33641 0 1011000 -185.3365 -185.3365 0.34660046 0.7960729 0.45658798 -0.21285951 -185.3365 0 1011100 -185.3365 -185.3365 -0.49304532 -0.3070271 -0.80297688 -0.36913198 -185.3365 0 1011200 -185.33651 -185.33651 0.04336476 0.025896129 0.037104241 0.067093908 -185.33651 0 1011300 -185.33651 -185.33651 0.00049190191 -0.068711562 -0.028071786 0.098259054 -185.33651 0 1011400 -185.33651 -185.33651 -0.03334077 0.00036672568 -0.0851929 -0.015196135 -185.33651 0 1011500 -185.33651 -185.33651 0.0042367737 0.005364421 0.005201701 0.0021441992 -185.33651 0 1011600 -185.33651 -185.33651 0.00045125275 0.0056375338 0.00069703252 -0.0049808081 -185.33651 0 1011695 -185.33651 -185.33651 -1.3093174e-06 5.2608012e-07 -3.1576328e-07 -4.138269e-06 -185.33651 0 Loop time of 12.0199 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 = -185.333219539 -185.336505304 -185.336505304 Force two-norm initial, final = 0.635058 3.79362e-08 Force max component initial, final = 0.603683 1.7277e-08 Final line search alpha, max atom move = 1 1.7277e-08 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.046 | 10.046 | 10.046 | 0.0 | 83.58 Neigh | 0.74276 | 0.74276 | 0.74276 | 0.0 | 6.18 Comm | 0.45274 | 0.45274 | 0.45274 | 0.0 | 3.77 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.02 Other | | 0.776 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 176 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 : 1011695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011695 -185.41185 -185.41185 -32.190743 19.267791 21.658571 -137.49859 -185.41185 0 1011700 -185.41383 -185.41383 -0.062167987 0.43392623 5.139683 -5.7601132 -185.41383 0 1011800 -185.41477 -185.41477 2.075751 6.2290003 5.4585484 -5.4602958 -185.41477 0 1011900 -185.41492 -185.41492 4.1423125 5.0207261 5.3664997 2.0397117 -185.41492 0 1012000 -185.41496 -185.41496 2.272759 3.284403 3.1305491 0.40332477 -185.41496 0 1012100 -185.41497 -185.41497 -0.76148474 -0.45634947 -1.1568618 -0.67124291 -185.41497 0 1012200 -185.41497 -185.41497 -0.0046830418 0.0076433888 -0.023631815 0.001939301 -185.41497 0 1012300 -185.41497 -185.41497 -0.0073239286 -0.0031045079 -0.013632777 -0.0052345011 -185.41497 0 1012400 -185.41497 -185.41497 5.770824e-05 3.695886e-05 0.00016271066 -2.6544805e-05 -185.41497 0 1012477 -185.41497 -185.41497 -0.0041353512 -0.0022347812 -0.0053189704 -0.0048523019 -185.41497 0 Loop time of 12.5909 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 = -185.41185452 -185.414969725 -185.414969725 Force two-norm initial, final = 0.59615 3.14699e-05 Force max component initial, final = 0.573727 2.21857e-05 Final line search alpha, max atom move = 1 2.21857e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9474 | 8.9474 | 8.9474 | 0.0 | 71.06 Neigh | 2.6381 | 2.6381 | 2.6381 | 0.0 | 20.95 Comm | 0.42498 | 0.42498 | 0.42498 | 0.0 | 3.38 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.01 Other | | 0.5784 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 571 Dangerous builds = 499 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012477 -185.48541 -185.48541 -24.250231 19.271927 32.465318 -124.48794 -185.48541 0 1012500 -185.48765 -185.48765 -6.7613198 -31.908513 12.202856 -0.57830178 -185.48765 0 1012600 -185.48802 -185.48802 -1.1850061 -1.7671684 -0.25765481 -1.5301951 -185.48802 0 1012700 -185.48805 -185.48805 -0.098536381 -2.8979599 0.28000318 2.3223476 -185.48805 0 1012800 -185.48805 -185.48805 0.018570228 0.15681552 0.013835864 -0.11494069 -185.48805 0 1012900 -185.48805 -185.48805 -0.032681834 -0.025865291 -0.045940262 -0.02623995 -185.48805 0 1012969 -185.48805 -185.48805 0.00073996789 0.00062484063 0.00088640821 0.00070865484 -185.48805 0 Loop time of 6.97742 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.485413777 -185.488054291 -185.488054291 Force two-norm initial, final = 0.551528 6.71199e-06 Force max component initial, final = 0.519266 3.69613e-06 Final line search alpha, max atom move = 1 3.69613e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4642 | 5.4642 | 5.4642 | 0.0 | 78.31 Neigh | 0.58401 | 0.58401 | 0.58401 | 0.0 | 8.37 Comm | 0.37039 | 0.37039 | 0.37039 | 0.0 | 5.31 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.03773 | 0.03773 | 0.03773 | 0.0 | 0.54 Other | | 0.5209 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 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 : 1012969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012969 -185.54938 -185.54938 -20.871027 5.5386153 38.771395 -106.92309 -185.54938 0 1013000 -185.55119 -185.55119 -18.522647 -10.922957 -20.753205 -23.891779 -185.55119 0 1013100 -185.55138 -185.55138 0.035466386 0.59041646 -0.15843001 -0.32558729 -185.55138 0 1013200 -185.55139 -185.55139 0.0016291431 -0.24809693 -0.11009959 0.36308395 -185.55139 0 1013300 -185.55139 -185.55139 -0.0037369606 -0.0032234841 -0.025174715 0.017187317 -185.55139 0 1013400 -185.55139 -185.55139 0.00046682159 0.0006137365 0.0011638642 -0.00037713595 -185.55139 0 1013500 -185.55139 -185.55139 -4.4082413e-06 6.1302438e-06 1.8728706e-06 -2.1227838e-05 -185.55139 0 1013600 -185.55139 -185.55139 5.435684e-08 2.2585035e-07 -9.1167527e-08 2.8387696e-08 -185.55139 0 1013700 -185.55139 -185.55139 7.342557e-08 1.7583906e-07 1.3992017e-07 -9.5482527e-08 -185.55139 0 1013725 -185.55139 -185.55139 -2.7828608e-08 -2.7830401e-08 -1.9842928e-08 -3.5812495e-08 -185.55139 0 Loop time of 10.1906 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.549375181 -185.551387145 -185.551387145 Force two-norm initial, final = 0.482558 2.47296e-10 Force max component initial, final = 0.445894 1.49384e-10 Final line search alpha, max atom move = 1 1.49384e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3822 | 8.3822 | 8.3822 | 0.0 | 82.25 Neigh | 0.7862 | 0.7862 | 0.7862 | 0.0 | 7.71 Comm | 0.36245 | 0.36245 | 0.36245 | 0.0 | 3.56 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.02 Other | | 0.6579 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 151 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 : 1013725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013725 -185.60036 -185.60036 -16.493397 -9.9463455 44.872037 -84.405882 -185.60036 0 1013800 -185.6016 -185.6016 6.6109458 4.826657 6.4458841 8.5602962 -185.6016 0 1013900 -185.60164 -185.60164 2.0391644 2.642959 2.9711071 0.50342725 -185.60164 0 1014000 -185.60166 -185.60166 1.1738251 1.6545378 1.5277525 0.33918504 -185.60166 0 1014100 -185.60166 -185.60166 -0.041057416 -0.095966657 0.13528296 -0.16248855 -185.60166 0 1014200 -185.60166 -185.60166 -0.038605596 -0.028436975 -0.036922734 -0.050457079 -185.60166 0 1014300 -185.60166 -185.60166 -0.02761757 -0.040612697 -0.037906729 -0.0043332857 -185.60166 0 1014400 -185.60166 -185.60166 -0.064183013 -0.092639957 -0.093492729 -0.006416353 -185.60166 0 1014500 -185.60166 -185.60166 0.0031783051 0.0039991792 0.0062300345 -0.00069429841 -185.60166 0 1014600 -185.60166 -185.60166 0.00012753326 0.00041183062 -0.0003370454 0.00030781455 -185.60166 0 1014700 -185.60166 -185.60166 0.00015640345 5.6679637e-05 0.00020339012 0.0002091406 -185.60166 0 1014767 -185.60166 -185.60166 -5.2193973e-05 1.3965071e-05 -0.00015837254 -1.2174452e-05 -185.60166 0 Loop time of 15.0039 on 1 procs for 1042 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.600356711 -185.601657701 -185.601657701 Force two-norm initial, final = 0.406541 1.19246e-06 Force max component initial, final = 0.351923 6.60063e-07 Final line search alpha, max atom move = 1 6.60063e-07 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.212 | 12.212 | 12.212 | 0.0 | 81.40 Neigh | 1.5178 | 1.5178 | 1.5178 | 0.0 | 10.12 Comm | 0.41839 | 0.41839 | 0.41839 | 0.0 | 2.79 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0021336 | 0.0021336 | 0.0021336 | 0.0 | 0.01 Other | | 0.8527 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 395 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014767 -185.63598 -185.63598 -11.425186 -25.727047 50.172969 -58.721479 -185.63598 0 1014800 -185.63658 -185.63658 1.7388819 4.4334979 2.0186734 -1.2355256 -185.63658 0 1014900 -185.63665 -185.63665 -2.7778578 -0.74525741 -2.8827962 -4.7055199 -185.63665 0 1015000 -185.63666 -185.63666 -0.020521618 -0.074767358 -0.080049783 0.093252286 -185.63666 0 1015100 -185.63666 -185.63666 0.017877584 -0.024673174 0.17709058 -0.098784655 -185.63666 0 1015200 -185.63666 -185.63666 -5.4134608e-05 -0.00095495477 -0.00049938676 0.0012919377 -185.63666 0 1015300 -185.63666 -185.63666 1.0369188e-05 0.00017183712 -0.0001257719 -1.4957651e-05 -185.63666 0 1015400 -185.63666 -185.63666 2.2870341e-05 -0.00056986742 0.00067512831 -3.6649866e-05 -185.63666 0 1015500 -185.63666 -185.63666 2.0204821e-05 1.5309239e-05 1.0265647e-05 3.5039578e-05 -185.63666 0 1015515 -185.63666 -185.63666 1.8097726e-06 9.2946206e-06 -5.2645216e-06 1.3992187e-06 -185.63666 0 Loop time of 10.1554 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.635984317 -185.636658446 -185.636658446 Force two-norm initial, final = 0.342812 1.07584e-07 Force max component initial, final = 0.244798 3.87491e-08 Final line search alpha, max atom move = 0.5 1.93746e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6397 | 8.6397 | 8.6397 | 0.0 | 85.07 Neigh | 0.59582 | 0.59582 | 0.59582 | 0.0 | 5.87 Comm | 0.2239 | 0.2239 | 0.2239 | 0.0 | 2.20 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.02 Other | | 0.6942 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 155 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 : 1015515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015515 -185.65552 -185.65552 -2.0852939 -38.135591 60.115932 -28.236223 -185.65552 0 1015600 -185.65576 -185.65576 0.99420335 1.0966183 1.5809513 0.30504047 -185.65576 0 1015700 -185.65577 -185.65577 0.2123373 0.10602017 0.59440214 -0.0634104 -185.65577 0 1015800 -185.65577 -185.65577 0.16805737 0.1526912 0.16972137 0.18175954 -185.65577 0 1015900 -185.65577 -185.65577 0.028160167 0.17124694 -0.042872242 -0.043894199 -185.65577 0 1016000 -185.65577 -185.65577 -0.0099332772 -0.008915942 -0.029575488 0.0086915983 -185.65577 0 1016100 -185.65577 -185.65577 -0.010427684 -0.015045242 -0.0024905317 -0.013747279 -185.65577 0 1016200 -185.65577 -185.65577 0.0069304475 0.010104993 0.004818578 0.0058677712 -185.65577 0 1016300 -185.65577 -185.65577 0.00012431736 -0.012413231 0.010684369 0.0021018145 -185.65577 0 1016400 -185.65577 -185.65577 0.0001384034 6.9679911e-05 0.00018882037 0.00015670991 -185.65577 0 1016500 -185.65577 -185.65577 2.2521635e-07 1.160721e-06 -4.4014819e-06 3.9164099e-06 -185.65577 0 1016600 -185.65577 -185.65577 9.041507e-08 -1.1934895e-08 1.9031478e-07 9.2865327e-08 -185.65577 0 1016652 -185.65577 -185.65577 5.4728682e-09 8.9613717e-08 -5.2775903e-08 -2.041921e-08 -185.65577 0 Loop time of 14.816 on 1 procs for 1137 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.655518454 -185.65576845 -185.65576845 Force two-norm initial, final = 0.320367 4.6684e-10 Force max component initial, final = 0.250586 3.73632e-10 Final line search alpha, max atom move = 1 3.73632e-10 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.936 | 12.936 | 12.936 | 0.0 | 87.31 Neigh | 0.66483 | 0.66483 | 0.66483 | 0.0 | 4.49 Comm | 0.39977 | 0.39977 | 0.39977 | 0.0 | 2.70 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0023155 | 0.0023155 | 0.0023155 | 0.0 | 0.02 Other | | 0.8125 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1016652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016652 -185.66055 -185.66055 2.5281698 -55.912535 67.63239 -4.135345 -185.66055 0 1016700 -185.66066 -185.66066 -0.079450013 -0.080898757 -0.017417926 -0.14003336 -185.66066 0 1016777 -185.66066 -185.66066 -0.0040378298 -0.0006383719 -0.0066646942 -0.0048104233 -185.66066 0 Loop time of 1.60226 on 1 procs for 125 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.660546419 -185.660659905 -185.660659905 Force two-norm initial, final = 0.366259 5.92719e-05 Force max component initial, final = 0.281912 2.77693e-05 Final line search alpha, max atom move = 1 2.77693e-05 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4972 | 1.4972 | 1.4972 | 0.0 | 93.45 Neigh | 0.0060506 | 0.0060506 | 0.0060506 | 0.0 | 0.38 Comm | 0.023248 | 0.023248 | 0.023248 | 0.0 | 1.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Other | | 0.07544 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1016777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016777 -185.65397 -185.65397 2.1260663 -65.584879 60.42068 11.542398 -185.65397 0 1016800 -185.6541 -185.6541 0.83092697 0.9598214 1.0360048 0.4969547 -185.6541 0 1016900 -185.6541 -185.6541 0.097039588 0.39901228 0.068912266 -0.17680579 -185.6541 0 1017000 -185.6541 -185.6541 -0.25512837 -0.25960819 -0.30868313 -0.19709378 -185.6541 0 1017100 -185.6541 -185.6541 -0.079920685 -0.16144979 -0.15083435 0.072522084 -185.6541 0 1017200 -185.6541 -185.6541 -0.019988763 -0.05981453 0.071351668 -0.071503425 -185.6541 0 1017300 -185.6541 -185.6541 0.00015929735 0.00013912288 0.00017091668 0.00016785249 -185.6541 0 1017400 -185.6541 -185.6541 -8.2809091e-05 -8.3042881e-05 -1.0069412e-05 -0.00015531498 -185.6541 0 1017500 -185.6541 -185.6541 -4.0926435e-09 -8.7213166e-08 8.7598752e-08 -1.2663517e-08 -185.6541 0 1017600 -185.6541 -185.6541 2.6653129e-10 -3.4163242e-09 -2.9882049e-09 7.204123e-09 -185.6541 0 1017700 -185.6541 -185.6541 2.0290976e-09 1.8726373e-09 1.630883e-09 2.5837726e-09 -185.6541 0 1017800 -185.6541 -185.6541 -9.349571e-11 -2.1265609e-10 -1.914608e-10 1.2362976e-10 -185.6541 0 1017900 -185.6541 -185.6541 1.2395938e-10 1.2107445e-10 3.3735705e-10 -8.6553361e-11 -185.6541 0 1017934 -185.6541 -185.6541 -1.1140691e-10 1.6395546e-10 -7.0879716e-10 2.1062096e-10 -185.6541 0 Loop time of 14.5338 on 1 procs for 1157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.653967265 -185.654101592 -185.654101592 Force two-norm initial, final = 0.374961 3.23197e-12 Force max component initial, final = 0.273383 2.95345e-12 Final line search alpha, max atom move = 1 2.95345e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.068 | 13.068 | 13.068 | 0.0 | 89.92 Neigh | 0.092237 | 0.092237 | 0.092237 | 0.0 | 0.63 Comm | 0.32025 | 0.32025 | 0.32025 | 0.0 | 2.20 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0023177 | 0.0023177 | 0.0023177 | 0.0 | 0.02 Other | | 1.05 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017934 -185.63867 -185.63867 5.0782995 -62.358497 51.400408 26.192988 -185.63867 0 1018000 -185.63888 -185.63888 -1.0324086 -2.6660896 0.20633031 -0.63746649 -185.63888 0 1018100 -185.63888 -185.63888 -0.17208575 -0.12603934 0.052559977 -0.44277789 -185.63888 0 1018200 -185.63888 -185.63888 9.1033011e-05 0.0014392743 -0.0049597002 0.003793525 -185.63888 0 1018289 -185.63888 -185.63888 3.2323305e-07 3.7207572e-07 -1.2396462e-06 1.8372696e-06 -185.63888 0 Loop time of 4.6714 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.638672036 -185.638880382 -185.638880382 Force two-norm initial, final = 0.354785 4.4855e-07 Force max component initial, final = 0.259939 1.05211e-07 Final line search alpha, max atom move = 0.5 5.26056e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0863 | 4.0863 | 4.0863 | 0.0 | 87.48 Neigh | 0.1721 | 0.1721 | 0.1721 | 0.0 | 3.68 Comm | 0.07426 | 0.07426 | 0.07426 | 0.0 | 1.59 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.02 Other | | 0.3379 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018289 -185.61788 -185.61788 7.1447774 -60.349876 46.636775 35.147434 -185.61788 0 1018300 -185.61811 -185.61811 6.4454482 6.4942458 16.408233 -3.5661346 -185.61811 0 1018400 -185.61816 -185.61816 0.37223323 -0.10346567 0.63269938 0.587466 -185.61816 0 1018500 -185.61817 -185.61817 -0.077856258 -0.041232517 -0.10830997 -0.08402629 -185.61817 0 1018600 -185.61817 -185.61817 0.028991649 0.022553568 0.039268119 0.025153261 -185.61817 0 1018650 -185.61817 -185.61817 -0.0022679262 -0.0010997825 -0.0011493946 -0.0045546015 -185.61817 0 Loop time of 4.98617 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.617883371 -185.618169809 -185.618169809 Force two-norm initial, final = 0.351245 2.28372e-05 Force max component initial, final = 0.251577 1.89848e-05 Final line search alpha, max atom move = 1 1.89848e-05 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0307 | 4.0307 | 4.0307 | 0.0 | 80.84 Neigh | 0.50125 | 0.50125 | 0.50125 | 0.0 | 10.05 Comm | 0.16743 | 0.16743 | 0.16743 | 0.0 | 3.36 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.01 Other | | 0.2859 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 1018650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018650 -185.59511 -185.59511 8.0698746 -54.181483 40.167358 38.223749 -185.59511 0 1018700 -185.59539 -185.59539 -0.93453117 -3.2066018 -2.9922561 3.3952644 -185.59539 0 1018800 -185.59541 -185.59541 -0.064210306 0.065573522 -0.24629933 -0.011905113 -185.59541 0 1018900 -185.59541 -185.59541 0.014677061 0.06216144 0.050482762 -0.068613019 -185.59541 0 1019000 -185.59541 -185.59541 -4.9856231e-05 0.00047322472 -9.1910776e-05 -0.00053088263 -185.59541 0 1019070 -185.59541 -185.59541 -5.16191e-09 -1.1293023e-07 -6.6305464e-08 1.6374996e-07 -185.59541 0 Loop time of 5.7035 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.595106909 -185.595407415 -185.595407415 Force two-norm initial, final = 0.324643 1.29077e-08 Force max component initial, final = 0.225876 2.28649e-09 Final line search alpha, max atom move = 0.5 1.14325e-09 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.842 | 4.842 | 4.842 | 0.0 | 84.90 Neigh | 0.37604 | 0.37604 | 0.37604 | 0.0 | 6.59 Comm | 0.1454 | 0.1454 | 0.1454 | 0.0 | 2.55 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.01 Other | | 0.3391 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019070 -185.57346 -185.57346 5.8738067 -50.42787 32.421035 35.628255 -185.57346 0 1019100 -185.57367 -185.57367 -1.7414359 1.4200845 -4.4586025 -2.1857896 -185.57367 0 1019200 -185.5737 -185.5737 -3.9299624 -6.0783728 -1.4300344 -4.28148 -185.5737 0 1019300 -185.5737 -185.5737 0.31805141 0.2843953 0.25830645 0.41145247 -185.5737 0 1019400 -185.5737 -185.5737 0.13075526 0.17641241 0.12815191 0.087701449 -185.5737 0 1019500 -185.5737 -185.5737 -0.00065582683 -0.00037400065 -0.00078550477 -0.00080797508 -185.5737 0 1019588 -185.5737 -185.5737 -1.7043226e-07 3.3843608e-05 7.247835e-06 -4.160274e-05 -185.5737 0 Loop time of 7.15194 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.5734551 -185.573704531 -185.573704531 Force two-norm initial, final = 0.292103 2.32126e-07 Force max component initial, final = 0.210242 1.73432e-07 Final line search alpha, max atom move = 1 1.73432e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8341 | 5.8341 | 5.8341 | 0.0 | 81.57 Neigh | 0.65704 | 0.65704 | 0.65704 | 0.0 | 9.19 Comm | 0.19448 | 0.19448 | 0.19448 | 0.0 | 2.72 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.02 Other | | 0.465 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 134 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019588 -185.55616 -185.55616 10.413983 -23.071946 23.681005 30.632888 -185.55616 0 1019600 -185.55627 -185.55627 -2.078334 -3.016016 -15.84561 12.626624 -185.55627 0 1019700 -185.55632 -185.55632 -1.1781844 -0.50067733 -0.8627752 -2.1711008 -185.55632 0 1019800 -185.55632 -185.55632 -0.13752615 0.54178963 0.38773075 -1.3420988 -185.55632 0 1019900 -185.55633 -185.55633 -0.29116488 0.056957117 -0.44738115 -0.4830706 -185.55633 0 1020000 -185.55633 -185.55633 -0.16045773 -0.081564823 -0.24373862 -0.15606975 -185.55633 0 1020100 -185.55633 -185.55633 -0.011278183 -0.011232383 -0.0094251243 -0.013177041 -185.55633 0 1020200 -185.55633 -185.55633 0.0016161912 0.0011885853 0.00092438152 0.0027356068 -185.55633 0 1020300 -185.55633 -185.55633 -0.00014470828 -0.00014746608 -0.00014355217 -0.00014310659 -185.55633 0 1020400 -185.55633 -185.55633 -4.1245461e-07 -1.1033387e-07 -3.4281312e-07 -7.8421684e-07 -185.55633 0 1020500 -185.55633 -185.55633 -1.4691605e-08 -9.2135938e-09 -1.7501836e-08 -1.7359384e-08 -185.55633 0 1020545 -185.55633 -185.55633 2.2602066e-09 2.8651682e-09 3.8165094e-10 3.5338008e-09 -185.55633 0 Loop time of 12.7706 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.556157608 -185.556327348 -185.556327348 Force two-norm initial, final = 0.189402 2.11255e-11 Force max component initial, final = 0.12772 1.47337e-11 Final line search alpha, max atom move = 1 1.47337e-11 Iterations, force evaluations = 957 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.993 | 10.993 | 10.993 | 0.0 | 86.08 Neigh | 0.58962 | 0.58962 | 0.58962 | 0.0 | 4.62 Comm | 0.41912 | 0.41912 | 0.41912 | 0.0 | 3.28 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0019321 | 0.0019321 | 0.0019321 | 0.0 | 0.02 Other | | 0.7662 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 162 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 : 1020545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020545 -185.5463 -185.5463 1.266716 -23.602661 12.030748 15.372062 -185.5463 0 1020600 -185.54637 -185.54637 -1.9399307 -1.983995 -2.1233481 -1.7124491 -185.54637 0 1020700 -185.54638 -185.54638 -0.011364916 -0.039102472 0.21872102 -0.21371329 -185.54638 0 1020800 -185.54638 -185.54638 0.49147797 0.89368974 0.63228256 -0.051538393 -185.54638 0 1020900 -185.54638 -185.54638 -0.092832167 -0.11763347 -0.096800989 -0.064062045 -185.54638 0 1021000 -185.54638 -185.54638 -0.0040405755 -0.0098735254 0.011457793 -0.013705994 -185.54638 0 1021055 -185.54638 -185.54638 -6.2224711e-05 -0.0020591531 0.0044979036 -0.0026254246 -185.54638 0 Loop time of 6.72127 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.546304921 -185.546378337 -185.546378337 Force two-norm initial, final = 0.128558 3.20927e-05 Force max component initial, final = 0.0984205 1.87556e-05 Final line search alpha, max atom move = 1 1.87556e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6065 | 5.6065 | 5.6065 | 0.0 | 83.41 Neigh | 0.4489 | 0.4489 | 0.4489 | 0.0 | 6.68 Comm | 0.21817 | 0.21817 | 0.21817 | 0.0 | 3.25 Output | 0.02051 | 0.02051 | 0.02051 | 0.0 | 0.31 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.02 Other | | 0.4262 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021055 -185.54402 -185.54402 -3.6376232 -16.303279 2.6699969 2.7204131 -185.54402 0 1021100 -185.54403 -185.54403 0.19400393 0.14080462 0.21800563 0.22320156 -185.54403 0 1021200 -185.54403 -185.54403 -0.072860311 -0.10571675 -0.071115087 -0.041749093 -185.54403 0 1021300 -185.54403 -185.54403 0.027355868 0.034601538 0.058522727 -0.011056659 -185.54403 0 1021400 -185.54403 -185.54403 -0.0039798475 -0.017819281 -0.0034610197 0.0093407581 -185.54403 0 1021500 -185.54403 -185.54403 0.00012229547 0.00012825397 7.0945531e-05 0.00016768691 -185.54403 0 1021600 -185.54403 -185.54403 4.523738e-05 -3.7616234e-05 0.00012710534 4.6223037e-05 -185.54403 0 1021700 -185.54403 -185.54403 1.8209447e-05 2.4201605e-05 1.7603074e-05 1.2823662e-05 -185.54403 0 1021761 -185.54403 -185.54403 2.3120682e-09 5.1288606e-09 -3.7400945e-09 5.5474384e-09 -185.54403 0 Loop time of 8.82702 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.544019647 -185.544026014 -185.544026014 Force two-norm initial, final = 0.0699772 2.11495e-09 Force max component initial, final = 0.067986 4.72388e-10 Final line search alpha, max atom move = 0.5 2.36194e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7006 | 7.7006 | 7.7006 | 0.0 | 87.24 Neigh | 0.025828 | 0.025828 | 0.025828 | 0.0 | 0.29 Comm | 0.3178 | 0.3178 | 0.3178 | 0.0 | 3.60 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.021911 | 0.021911 | 0.021911 | 0.0 | 0.25 Other | | 0.7606 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 7 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 : 1021761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021761 -185.54808 -185.54808 -7.6623535 0.89026018 -5.2272616 -18.650059 -185.54808 0 1021800 -185.54811 -185.54811 -1.1493543 -1.8787653 -1.6006302 0.03133242 -185.54811 0 1021900 -185.54812 -185.54812 -0.01836207 0.12160331 0.19405264 -0.37074216 -185.54812 0 1022000 -185.54812 -185.54812 0.039291092 0.11749593 0.068394711 -0.068017364 -185.54812 0 1022100 -185.54812 -185.54812 0.062734794 0.13263058 0.17235265 -0.11677884 -185.54812 0 1022200 -185.54812 -185.54812 -0.0057096385 -0.0073486059 -0.0013688296 -0.0084114799 -185.54812 0 1022300 -185.54812 -185.54812 0.0087088905 0.021834887 -0.008263243 0.012555028 -185.54812 0 1022400 -185.54812 -185.54812 2.622022e-06 9.5917618e-05 2.8611903e-05 -0.00011666346 -185.54812 0 1022500 -185.54812 -185.54812 -1.1208409e-07 -2.2449663e-06 1.0497575e-06 8.5895651e-07 -185.54812 0 1022549 -185.54812 -185.54812 1.4229414e-09 1.4021589e-09 1.4789241e-09 1.3877412e-09 -185.54812 0 Loop time of 10.1319 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.548081297 -185.548124045 -185.548124045 Force two-norm initial, final = 0.0812065 1.65868e-10 Force max component initial, final = 0.07777 4.63209e-11 Final line search alpha, max atom move = 0.5 2.31604e-11 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1265 | 9.1265 | 9.1265 | 0.0 | 90.08 Neigh | 0.31695 | 0.31695 | 0.31695 | 0.0 | 3.13 Comm | 0.27698 | 0.27698 | 0.27698 | 0.0 | 2.73 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 0.02 Other | | 0.4095 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 62 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 : 1022549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022549 -185.55838 -185.55838 -5.5504522 15.223073 -15.326577 -16.547853 -185.55838 0 1022600 -185.55844 -185.55844 0.25611392 0.1182706 1.5033574 -0.85328619 -185.55844 0 1022700 -185.55844 -185.55844 -0.095655504 -0.097390176 -0.10041556 -0.08916078 -185.55844 0 1022800 -185.55844 -185.55844 -0.15998351 -0.11644046 -0.11071472 -0.25279535 -185.55844 0 1022900 -185.55844 -185.55844 -0.042672318 -0.039118968 -0.032017327 -0.05688066 -185.55844 0 1023000 -185.55844 -185.55844 0.00095863294 0.011616337 -0.00095430593 -0.0077861324 -185.55844 0 1023100 -185.55844 -185.55844 0.00094332205 1.8025902e-05 0.0013670731 0.0014448671 -185.55844 0 1023106 -185.55844 -185.55844 5.6190281e-05 -0.00013206091 -0.00065042649 0.00095105825 -185.55844 0 Loop time of 7.13817 on 1 procs for 557 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 = -185.558382197 -185.558441528 -185.558441528 Force two-norm initial, final = 0.114402 5.52986e-06 Force max component initial, final = 0.0689994 3.96567e-06 Final line search alpha, max atom move = 1 3.96567e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2571 | 6.2571 | 6.2571 | 0.0 | 87.66 Neigh | 0.11792 | 0.11792 | 0.11792 | 0.0 | 1.65 Comm | 0.26667 | 0.26667 | 0.26667 | 0.0 | 3.74 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.02 Other | | 0.495 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 1023106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023106 -185.57474 -185.57474 -15.818462 19.398003 -26.097502 -40.755886 -185.57474 0 1023200 -185.57493 -185.57493 -1.0791922 -2.0143026 -1.8728387 0.64956457 -185.57493 0 1023300 -185.57495 -185.57495 -0.71939335 -1.5213898 -1.2944724 0.65768218 -185.57495 0 1023400 -185.57495 -185.57495 -0.47476587 -0.86309286 -0.87534329 0.31413856 -185.57495 0 1023500 -185.57495 -185.57495 0.158327 0.54017722 0.25443195 -0.31962819 -185.57495 0 1023600 -185.57495 -185.57495 0.036724299 -0.19643858 0.19240754 0.11420393 -185.57495 0 1023700 -185.57495 -185.57495 -0.0087209458 -0.088314846 0.080137431 -0.017985423 -185.57495 0 1023800 -185.57495 -185.57495 -0.00014838595 -0.096259418 0.069350756 0.026463505 -185.57495 0 1023900 -185.57495 -185.57495 -0.0056338921 -0.039942841 0.028449967 -0.0054088026 -185.57495 0 1024000 -185.57495 -185.57495 0.0039474872 0.002016011 0.021141428 -0.011314977 -185.57495 0 1024100 -185.57495 -185.57495 0.0015229638 0.00334127 -0.0084030963 0.0096307177 -185.57495 0 1024200 -185.57495 -185.57495 0.043887102 0.04895405 0.027890026 0.05481723 -185.57495 0 1024300 -185.57495 -185.57495 -0.00060134708 -0.002355425 -0.0007042257 0.0012556094 -185.57495 0 1024400 -185.57495 -185.57495 -0.00089407982 0.0032151765 -0.0020102754 -0.0038871406 -185.57495 0 1024500 -185.57495 -185.57495 -0.00052801646 -0.00062393302 0.0003942574 -0.0013543738 -185.57495 0 1024600 -185.57495 -185.57495 -2.8765556e-09 -2.9709931e-08 3.1120477e-08 -1.0040212e-08 -185.57495 0 1024700 -185.57495 -185.57495 -1.9666737e-09 -9.8525261e-10 -2.5056829e-09 -2.4090855e-09 -185.57495 0 1024800 -185.57495 -185.57495 1.3216288e-10 1.4812115e-09 -1.3663125e-09 2.8158956e-10 -185.57495 0 1024823 -185.57495 -185.57495 7.89018e-10 2.4219369e-09 4.6217498e-10 -5.1705789e-10 -185.57495 0 Loop time of 22.7624 on 1 procs for 1717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.574741383 -185.574953583 -185.574953583 Force two-norm initial, final = 0.218721 1.0696e-11 Force max component initial, final = 0.169931 1.00956e-11 Final line search alpha, max atom move = 1 1.00956e-11 Iterations, force evaluations = 1717 3433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.282 | 19.282 | 19.282 | 0.0 | 84.71 Neigh | 1.2091 | 1.2091 | 1.2091 | 0.0 | 5.31 Comm | 0.68737 | 0.68737 | 0.68737 | 0.0 | 3.02 Output | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.00 Modify | 0.0034845 | 0.0034845 | 0.0034845 | 0.0 | 0.02 Other | | 1.58 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 258 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024823 -185.59597 -185.59597 6.794505 56.852916 -31.320759 -5.1486419 -185.59597 0 1024900 -185.59615 -185.59615 1.5942077 0.75968546 2.33206 1.6908776 -185.59615 0 1025000 -185.59616 -185.59616 -0.041312418 -0.060127093 -0.043630104 -0.020180056 -185.59616 0 1025100 -185.59616 -185.59616 0.052185553 0.095024423 -0.15952221 0.22105445 -185.59616 0 1025200 -185.59616 -185.59616 -0.088364906 -0.10280351 -0.10303112 -0.059260086 -185.59616 0 1025300 -185.59616 -185.59616 -0.041042965 -0.040496926 -0.039954612 -0.042677356 -185.59616 0 1025400 -185.59616 -185.59616 -0.076255433 -0.056684424 -0.056576469 -0.11550541 -185.59616 0 1025500 -185.59616 -185.59616 -0.013580374 -0.0043717567 -0.0059479539 -0.03042141 -185.59616 0 1025600 -185.59616 -185.59616 -0.0020730435 -0.0049347191 0.0019370867 -0.0032214982 -185.59616 0 1025700 -185.59616 -185.59616 -0.00087704281 -0.0006330257 -0.00045888935 -0.0015392134 -185.59616 0 1025753 -185.59616 -185.59616 5.6503051e-05 -4.6860139e-05 6.8958543e-05 0.00014741075 -185.59616 0 Loop time of 11.9331 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.595969858 -185.596157996 -185.596157996 Force two-norm initial, final = 0.272614 7.17603e-07 Force max component initial, final = 0.237015 6.14596e-07 Final line search alpha, max atom move = 1 6.14596e-07 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 86.96 Neigh | 0.28125 | 0.28125 | 0.28125 | 0.0 | 2.36 Comm | 0.3535 | 0.3535 | 0.3535 | 0.0 | 2.96 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.042536 | 0.042536 | 0.042536 | 0.0 | 0.36 Other | | 0.8784 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025753 -185.61867 -185.61867 -7.87998 52.408332 -39.874242 -36.17403 -185.61867 0 1025800 -185.61893 -185.61893 -3.2557054 -2.1079606 -1.511009 -6.1481465 -185.61893 0 1025900 -185.61895 -185.61895 -0.29952137 -0.21769382 -0.44176863 -0.23910165 -185.61895 0 1026000 -185.61895 -185.61895 -0.30533186 -0.30501361 -0.44254153 -0.16844043 -185.61895 0 1026100 -185.61895 -185.61895 -0.26738216 -0.23171759 -0.30796808 -0.26246082 -185.61895 0 1026200 -185.61895 -185.61895 0.01225036 -0.047796806 0.043519702 0.041028184 -185.61895 0 1026300 -185.61895 -185.61895 8.7508733e-05 0.00016467623 0.00056278336 -0.00046493339 -185.61895 0 1026399 -185.61895 -185.61895 0.00029077495 0.00018030929 0.00029357357 0.00039844198 -185.61895 0 Loop time of 8.51196 on 1 procs for 646 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.618665343 -185.618953437 -185.618953437 Force two-norm initial, final = 0.314657 2.20055e-06 Force max component initial, final = 0.218498 1.6613e-06 Final line search alpha, max atom move = 1 1.6613e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3821 | 7.3821 | 7.3821 | 0.0 | 86.73 Neigh | 0.30033 | 0.30033 | 0.30033 | 0.0 | 3.53 Comm | 0.17702 | 0.17702 | 0.17702 | 0.0 | 2.08 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.01 Other | | 0.651 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 84 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 : 1026399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026399 -185.64016 -185.64016 4.799533 66.618694 -45.257651 -6.9624442 -185.64016 0 1026400 -185.64025 -185.64025 -6.0687469 -6.5047341 -10.091054 -1.6104527 -185.64025 0 1026500 -185.64038 -185.64038 1.3876973 1.4077999 2.0674401 0.68785183 -185.64038 0 1026600 -185.64039 -185.64039 -0.82044156 -1.0276502 0.15882365 -1.5924981 -185.64039 0 1026700 -185.64039 -185.64039 0.036808217 0.033605296 -0.047495136 0.12431449 -185.64039 0 1026800 -185.64039 -185.64039 0.052109326 0.053655305 -0.0077659013 0.11043858 -185.64039 0 1026900 -185.64039 -185.64039 0.00059764554 0.002676321 -0.00081072007 -7.2664335e-05 -185.64039 0 1027000 -185.64039 -185.64039 4.6971228e-05 0.00011302359 7.0660963e-05 -4.2770866e-05 -185.64039 0 1027100 -185.64039 -185.64039 7.9192268e-07 1.124234e-06 1.0331798e-06 2.1835433e-07 -185.64039 0 1027143 -185.64039 -185.64039 -7.4423371e-09 -8.810381e-09 2.1684734e-09 -1.5685104e-08 -185.64039 0 Loop time of 9.7001 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.640159228 -185.640393774 -185.640393774 Force two-norm initial, final = 0.338009 3.90455e-09 Force max component initial, final = 0.277724 1.20701e-09 Final line search alpha, max atom move = 0.5 6.03505e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7647 | 8.7647 | 8.7647 | 0.0 | 90.36 Neigh | 0.1653 | 0.1653 | 0.1653 | 0.0 | 1.70 Comm | 0.21819 | 0.21819 | 0.21819 | 0.0 | 2.25 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.02 Other | | 0.5501 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027143 -185.65665 -185.65665 -5.6497112 60.862862 -51.148915 -26.663081 -185.65665 0 1027200 -185.65685 -185.65685 0.47854739 0.532724 0.51367806 0.3892401 -185.65685 0 1027300 -185.65686 -185.65686 -0.00055527281 -0.004583222 -0.0068673421 0.0097847456 -185.65686 0 1027400 -185.65686 -185.65686 -0.020660136 -0.053540252 -0.025472123 0.017031968 -185.65686 0 1027500 -185.65686 -185.65686 1.6800162e-05 -0.0039108995 0.0032563613 0.00070493869 -185.65686 0 1027574 -185.65686 -185.65686 7.4586379e-06 -3.9827704e-07 8.5758191e-06 1.4198372e-05 -185.65686 0 Loop time of 5.86814 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.656649615 -185.656861089 -185.656861089 Force two-norm initial, final = 0.35026 9.65116e-08 Force max component initial, final = 0.253739 5.91972e-08 Final line search alpha, max atom move = 1 5.91972e-08 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9313 | 4.9313 | 4.9313 | 0.0 | 84.04 Neigh | 0.34089 | 0.34089 | 0.34089 | 0.0 | 5.81 Comm | 0.10614 | 0.10614 | 0.10614 | 0.0 | 1.81 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.021267 | 0.021267 | 0.021267 | 0.0 | 0.36 Other | | 0.4683 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 94 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 : 1027574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027574 -185.66439 -185.66439 -2.5767708 59.04254 -54.37197 -12.400882 -185.66439 0 1027600 -185.6645 -185.6645 -0.68419137 -0.66192141 -0.81717715 -0.57347555 -185.6645 0 1027700 -185.6645 -185.6645 0.020792009 0.0050867037 0.024998768 0.032290555 -185.6645 0 1027800 -185.6645 -185.6645 0.058378077 0.16532551 0.011194869 -0.0013861439 -185.6645 0 1027884 -185.6645 -185.6645 0.0021357604 0.0005443409 0.0034348649 0.0024280752 -185.6645 0 Loop time of 3.93902 on 1 procs for 310 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.66438591 -185.664504724 -185.664504724 Force two-norm initial, final = 0.338752 3.63926e-05 Force max component initial, final = 0.246138 1.43241e-05 Final line search alpha, max atom move = 1 1.43241e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5441 | 3.5441 | 3.5441 | 0.0 | 89.97 Neigh | 0.033889 | 0.033889 | 0.033889 | 0.0 | 0.86 Comm | 0.13523 | 0.13523 | 0.13523 | 0.0 | 3.43 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.02 Other | | 0.225 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 1027884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027884 -185.65992 -185.65992 1.5747781 52.703969 -55.539143 7.5595083 -185.65992 0 1027900 -185.66001 -185.66001 0.66490655 1.3804867 -0.9930729 1.6073058 -185.66001 0 1028000 -185.66002 -185.66002 0.022562247 -0.059034778 0.044688106 0.082033414 -185.66002 0 1028100 -185.66002 -185.66002 0.01852433 0.029210621 0.019362729 0.0069996394 -185.66002 0 1028200 -185.66002 -185.66002 0.0034673632 0.0088274265 0.00065642076 0.00091824249 -185.66002 0 1028300 -185.66002 -185.66002 -0.00014902095 0.00034730467 0.0002706195 -0.001064987 -185.66002 0 1028400 -185.66002 -185.66002 -0.00014010393 -0.00022721672 -0.00019305835 -3.6720974e-08 -185.66002 0 1028416 -185.66002 -185.66002 -3.2337924e-05 5.1863265e-05 -1.6075217e-05 -0.00013280182 -185.66002 0 Loop time of 6.69941 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.659923449 -185.660019499 -185.660019499 Force two-norm initial, final = 0.320837 7.0992e-07 Force max component initial, final = 0.231528 5.53605e-07 Final line search alpha, max atom move = 1 5.53605e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0475 | 6.0475 | 6.0475 | 0.0 | 90.27 Neigh | 0.047511 | 0.047511 | 0.047511 | 0.0 | 0.71 Comm | 0.13766 | 0.13766 | 0.13766 | 0.0 | 2.05 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.02 Other | | 0.4655 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028416 -185.6407 -185.6407 6.5608129 42.121952 -54.548909 32.109396 -185.6407 0 1028500 -185.64094 -185.64094 0.44976802 0.65086712 0.062371339 0.63606559 -185.64094 0 1028600 -185.64095 -185.64095 0.15493085 0.20920165 0.606572 -0.3509811 -185.64095 0 1028700 -185.64095 -185.64095 -0.26599934 -0.32675344 -0.0098825436 -0.46136205 -185.64095 0 1028800 -185.64095 -185.64095 -0.0023963888 0.014671017 -0.015082228 -0.0067779557 -185.64095 0 1028900 -185.64095 -185.64095 -0.0011896489 0.0088494171 -0.017780782 0.0053624178 -185.64095 0 1028998 -185.64095 -185.64095 -1.9448416e-06 -0.00020937451 -1.6907163e-06 0.0002052307 -185.64095 0 Loop time of 7.54351 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.640695231 -185.640948492 -185.640948492 Force two-norm initial, final = 0.318104 1.36199e-06 Force max component initial, final = 0.227403 8.7266e-07 Final line search alpha, max atom move = 1 8.7266e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.581 | 6.581 | 6.581 | 0.0 | 87.24 Neigh | 0.32008 | 0.32008 | 0.32008 | 0.0 | 4.24 Comm | 0.22125 | 0.22125 | 0.22125 | 0.0 | 2.93 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.02 Other | | 0.4199 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 1028998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028998 -185.60554 -185.60554 11.984573 28.165331 -51.514395 59.302784 -185.60554 0 1029000 -185.60563 -185.60563 5.4443221 7.1315514 7.7581129 1.4433019 -185.60563 0 1029100 -185.60619 -185.60619 -0.85160526 -1.1311886 -1.2434725 -0.18015472 -185.60619 0 1029200 -185.6062 -185.6062 -0.34407762 -0.26052701 -0.41914108 -0.35256477 -185.6062 0 1029300 -185.6062 -185.6062 -0.25582653 -0.31593598 -0.32557606 -0.12596754 -185.6062 0 1029400 -185.6062 -185.6062 -0.094422659 -0.052724354 -0.014458417 -0.21608521 -185.6062 0 1029500 -185.6062 -185.6062 0.00027323077 0.001861101 0.0013705066 -0.0024119154 -185.6062 0 1029554 -185.6062 -185.6062 0.00066514978 0.00087855269 -0.00031818929 0.0014350859 -185.6062 0 Loop time of 7.53794 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.605542893 -185.606204825 -185.606204825 Force two-norm initial, final = 0.351307 8.04204e-06 Force max component initial, final = 0.247234 5.98202e-06 Final line search alpha, max atom move = 1 5.98202e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2314 | 6.2314 | 6.2314 | 0.0 | 82.67 Neigh | 0.66862 | 0.66862 | 0.66862 | 0.0 | 8.87 Comm | 0.11803 | 0.11803 | 0.11803 | 0.0 | 1.57 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.021564 | 0.021564 | 0.021564 | 0.0 | 0.29 Other | | 0.4981 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 124 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029554 -185.55504 -185.55504 17.333052 12.242937 -46.812609 86.568828 -185.55504 0 1029600 -185.55619 -185.55619 9.4808285 13.838955 7.4979032 7.1056273 -185.55619 0 1029700 -185.55633 -185.55633 -0.36647077 -0.92416139 -0.79443272 0.61918179 -185.55633 0 1029800 -185.55634 -185.55634 0.29701291 0.35801648 -0.17862703 0.71164927 -185.55634 0 1029900 -185.55634 -185.55634 0.17889067 0.047955342 0.34674205 0.14197463 -185.55634 0 1030000 -185.55634 -185.55634 -0.0052930557 -0.021937625 -0.025014425 0.031072883 -185.55634 0 1030100 -185.55634 -185.55634 -0.041034297 -0.041363035 -0.061192281 -0.020547574 -185.55634 0 1030200 -185.55634 -185.55634 -0.020828102 -0.059454468 -0.034998615 0.031968776 -185.55634 0 1030300 -185.55634 -185.55634 0.00024353829 -0.0097410689 0.010848662 -0.00037697802 -185.55634 0 1030400 -185.55634 -185.55634 1.218436e-05 -0.0001317293 5.6721195e-05 0.00011156118 -185.55634 0 1030500 -185.55634 -185.55634 1.1130453e-05 2.0289902e-05 9.4925177e-06 3.6089399e-06 -185.55634 0 1030600 -185.55634 -185.55634 4.1963349e-06 4.9701873e-06 2.2863909e-06 5.3324264e-06 -185.55634 0 1030640 -185.55634 -185.55634 1.4790673e-08 -3.3854353e-07 -7.6672287e-07 1.1496384e-06 -185.55634 0 Loop time of 14.5091 on 1 procs for 1086 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.555043893 -185.556344375 -185.556344375 Force two-norm initial, final = 0.419473 5.95996e-09 Force max component initial, final = 0.360943 4.79237e-09 Final line search alpha, max atom move = 1 4.79237e-09 Iterations, force evaluations = 1086 2171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.407 | 12.407 | 12.407 | 0.0 | 85.51 Neigh | 0.80595 | 0.80595 | 0.80595 | 0.0 | 5.55 Comm | 0.41153 | 0.41153 | 0.41153 | 0.0 | 2.84 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.002207 | 0.002207 | 0.002207 | 0.0 | 0.02 Other | | 0.8816 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 207 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 : 1030640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030640 -185.49153 -185.49153 15.927671 -6.0378442 -43.263649 97.084507 -185.49153 0 1030700 -185.49335 -185.49335 0.88408384 1.7360812 -2.0775061 2.9936764 -185.49335 0 1030800 -185.49344 -185.49344 -1.0008547 2.3893128 2.6491654 -8.0410423 -185.49344 0 1030900 -185.49346 -185.49346 1.2946939 1.197658 1.1835971 1.5028266 -185.49346 0 1031000 -185.49347 -185.49347 0.020734432 0.33424446 -0.099735936 -0.17230523 -185.49347 0 1031100 -185.49347 -185.49347 -0.033774426 0.038891464 -0.067815098 -0.072399644 -185.49347 0 1031200 -185.49347 -185.49347 -0.0081515867 -0.01117277 -0.0048072116 -0.0084747788 -185.49347 0 1031300 -185.49347 -185.49347 -0.010342598 -0.0037967413 -0.015045561 -0.012185491 -185.49347 0 1031400 -185.49347 -185.49347 -6.9050056e-06 2.7989942e-07 2.3162495e-06 -2.3311166e-05 -185.49347 0 1031452 -185.49347 -185.49347 -1.2525816e-05 -5.0349877e-05 -5.1450066e-05 6.4222494e-05 -185.49347 0 Loop time of 11.6466 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.491529435 -185.493466804 -185.493466804 Force two-norm initial, final = 0.452669 4.46696e-07 Force max component initial, final = 0.404847 2.67746e-07 Final line search alpha, max atom move = 1 2.67746e-07 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2451 | 9.2451 | 9.2451 | 0.0 | 79.38 Neigh | 1.3521 | 1.3521 | 1.3521 | 0.0 | 11.61 Comm | 0.33156 | 0.33156 | 0.33156 | 0.0 | 2.85 Output | 0.020729 | 0.020729 | 0.020729 | 0.0 | 0.18 Modify | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 0.01 Other | | 0.6955 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 324 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031452 -185.41831 -185.41831 15.53757 -21.965478 -38.54167 107.11986 -185.41831 0 1031500 -185.42065 -185.42065 -1.7403451 0.089125773 -2.6785378 -2.6316234 -185.42065 0 1031600 -185.42076 -185.42076 2.0997349 2.4366775 2.3589153 1.5036118 -185.42076 0 1031700 -185.42079 -185.42079 0.25387643 0.58807857 1.5797558 -1.4062051 -185.42079 0 1031800 -185.42079 -185.42079 0.084993165 -0.18735395 0.14389045 0.29844299 -185.42079 0 1031900 -185.42079 -185.42079 0.001928537 -0.041102718 -0.032321928 0.079210257 -185.42079 0 1032000 -185.42079 -185.42079 0.011393777 -0.032737385 0.025636264 0.041282452 -185.42079 0 1032100 -185.42079 -185.42079 0.021952421 0.0038183395 0.034629906 0.027409016 -185.42079 0 1032166 -185.42079 -185.42079 6.624617e-05 -0.00073388937 0.00084617062 8.6457261e-05 -185.42079 0 Loop time of 10.0814 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.418305576 -185.420794139 -185.420794139 Force two-norm initial, final = 0.49423 7.84054e-06 Force max component initial, final = 0.446782 3.53036e-06 Final line search alpha, max atom move = 1 3.53036e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9479 | 7.9479 | 7.9479 | 0.0 | 78.84 Neigh | 1.0255 | 1.0255 | 1.0255 | 0.0 | 10.17 Comm | 0.23168 | 0.23168 | 0.23168 | 0.0 | 2.30 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.02 Other | | 0.8745 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 234 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 : 1032166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032166 -185.33956 -185.33956 25.832344 -22.152082 -26.811512 126.46063 -185.33956 0 1032200 -185.34223 -185.34223 -3.055245 1.3604998 -3.1816499 -7.344585 -185.34223 0 1032300 -185.34249 -185.34249 2.89782 5.4214873 5.9117171 -2.6397445 -185.34249 0 1032400 -185.34258 -185.34258 1.53898 3.5750057 3.4397249 -2.3977906 -185.34258 0 1032500 -185.34261 -185.34261 0.050637438 0.10346906 -0.14272445 0.19116771 -185.34261 0 1032600 -185.34261 -185.34261 -0.02379987 -0.045391199 0.050990185 -0.076998595 -185.34261 0 1032700 -185.34261 -185.34261 0.38235917 0.66277811 0.197763 0.28653642 -185.34261 0 1032800 -185.34261 -185.34261 0.11321802 0.17495351 0.053859443 0.11084112 -185.34261 0 1032900 -185.34261 -185.34261 -0.031318397 -0.041336566 -0.029528337 -0.023090289 -185.34261 0 1033000 -185.34261 -185.34261 -0.0022480483 -0.0036656245 -0.0040973929 0.0010188726 -185.34261 0 1033100 -185.34261 -185.34261 -0.00016023974 -0.00084872488 -0.0033187847 0.0036867904 -185.34261 0 1033121 -185.34261 -185.34261 -0.0021168441 -0.0024728034 -0.0021615339 -0.001716195 -185.34261 0 Loop time of 14.0419 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 = -185.339561514 -185.342607849 -185.342607849 Force two-norm initial, final = 0.558925 1.98543e-05 Force max component initial, final = 0.527556 1.03208e-05 Final line search alpha, max atom move = 1 1.03208e-05 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.724 | 10.724 | 10.724 | 0.0 | 76.37 Neigh | 2.0457 | 2.0457 | 2.0457 | 0.0 | 14.57 Comm | 0.42959 | 0.42959 | 0.42959 | 0.0 | 3.06 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.059203 | 0.059203 | 0.059203 | 0.0 | 0.42 Other | | 0.7833 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 442 Dangerous builds = 354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033121 -185.25973 -185.25973 28.578326 -40.199198 -23.406793 149.34097 -185.25973 0 1033200 -185.26313 -185.26313 -1.7545752 -2.8709573 -2.0673925 -0.32537569 -185.26313 0 1033300 -185.26333 -185.26333 -0.70825985 -0.8858519 -0.60384982 -0.63507782 -185.26333 0 1033400 -185.26335 -185.26335 -0.0026497465 0.02539511 0.018641715 -0.051986065 -185.26335 0 1033500 -185.26335 -185.26335 0.051538851 0.13680861 0.0062920346 0.011515905 -185.26335 0 1033600 -185.26335 -185.26335 -0.036040286 -0.12607913 0.10525782 -0.08729955 -185.26335 0 1033700 -185.26335 -185.26335 -0.0068891178 0.010751256 -0.027191903 -0.0042267056 -185.26335 0 1033800 -185.26335 -185.26335 0.023448457 0.0046480571 0.03073127 0.034966044 -185.26335 0 1033900 -185.26335 -185.26335 0.0031323525 0.0022295945 0.0040894673 0.0030779957 -185.26335 0 1033997 -185.26335 -185.26335 -4.9362964e-06 -0.00027698075 -0.00013195121 0.00039412307 -185.26335 0 Loop time of 12.1095 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.259734763 -185.263352385 -185.263352385 Force two-norm initial, final = 0.663221 2.14722e-06 Force max component initial, final = 0.623213 1.6443e-06 Final line search alpha, max atom move = 1 1.6443e-06 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.208 | 10.208 | 10.208 | 0.0 | 84.30 Neigh | 0.9571 | 0.9571 | 0.9571 | 0.0 | 7.90 Comm | 0.35119 | 0.35119 | 0.35119 | 0.0 | 2.90 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.01 Other | | 0.5909 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 253 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033997 -185.18324 -185.18324 29.782183 -34.152533 -17.578592 141.07768 -185.18324 0 1034000 -185.18434 -185.18434 31.780623 157.61229 -117.3109 55.040475 -185.18434 0 1034100 -185.18657 -185.18657 3.0002874 0.30379866 -1.9014445 10.598508 -185.18657 0 1034200 -185.18671 -185.18671 2.133674 0.84318547 0.84244466 4.7153919 -185.18671 0 1034300 -185.1868 -185.1868 4.2005997 2.6362949 2.5019034 7.4636007 -185.1868 0 1034400 -185.18683 -185.18683 -0.2848221 -0.066551235 -0.2667503 -0.52116478 -185.18683 0 1034500 -185.18684 -185.18684 0.47879983 0.54590421 0.79673727 0.093758019 -185.18684 0 1034600 -185.18684 -185.18684 -0.058406301 -0.025114351 -0.1985719 0.048467349 -185.18684 0 1034700 -185.18684 -185.18684 0.45662382 1.0193859 0.11859403 0.23189147 -185.18684 0 1034800 -185.18684 -185.18684 -0.01650057 -0.0005027038 -0.039427533 -0.0095714723 -185.18684 0 1034900 -185.18684 -185.18684 -0.0078415813 0.012843464 -0.023160136 -0.013208073 -185.18684 0 1034950 -185.18684 -185.18684 -0.00061273667 0.00044243003 -0.00061317962 -0.0016674604 -185.18684 0 Loop time of 14.5015 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.183240066 -185.186837676 -185.186837676 Force two-norm initial, final = 0.621177 9.83651e-06 Force max component initial, final = 0.588956 6.95994e-06 Final line search alpha, max atom move = 1 6.95994e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 74.67 Neigh | 2.3757 | 2.3757 | 2.3757 | 0.0 | 16.38 Comm | 0.48083 | 0.48083 | 0.48083 | 0.0 | 3.32 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.018282 | 0.018282 | 0.018282 | 0.0 | 0.13 Other | | 0.7988 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 550 Dangerous builds = 465 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034950 -185.18989 -185.18989 -3.0795944 4.7172149 2.0927242 -16.048722 -185.18989 0 1035000 -185.18991 -185.18991 -0.11353522 -0.14634789 -0.077181659 -0.11707612 -185.18991 0 1035100 -185.18991 -185.18991 -0.028698293 -0.091042883 -0.016889976 0.02183798 -185.18991 0 1035200 -185.18991 -185.18991 0.060726226 -0.0076541932 0.11194866 0.077884216 -185.18991 0 1035300 -185.18991 -185.18991 0.029891538 0.0057318852 0.088187415 -0.0042446875 -185.18991 0 1035400 -185.18991 -185.18991 0.0012411232 0.001294926 0.0029568921 -0.00052844833 -185.18991 0 1035500 -185.18991 -185.18991 9.2281689e-07 -0.00015856425 4.5448939e-05 0.00011588377 -185.18991 0 1035600 -185.18991 -185.18991 -1.0900926e-07 -9.8802978e-08 1.0734794e-07 -3.3557274e-07 -185.18991 0 1035700 -185.18991 -185.18991 -1.2288503e-09 -2.764241e-08 1.514212e-08 8.8137396e-09 -185.18991 0 1035734 -185.18991 -185.18991 7.4803379e-12 -9.5733401e-10 -8.5810816e-10 1.8378832e-09 -185.18991 0 Loop time of 9.85007 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 = -185.189890798 -185.189907725 -185.189907725 Force two-norm initial, final = 0.0706396 2.81512e-11 Force max component initial, final = 0.067029 7.67634e-12 Final line search alpha, max atom move = 1 7.67634e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8791 | 8.8791 | 8.8791 | 0.0 | 90.14 Neigh | 0.034032 | 0.034032 | 0.034032 | 0.0 | 0.35 Comm | 0.25299 | 0.25299 | 0.25299 | 0.0 | 2.57 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.22 Other | | 0.6616 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 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 : 1035734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035734 -185.11604 -185.11604 27.701986 -40.77112 -13.037942 136.91502 -185.11604 0 1035800 -185.11865 -185.11865 0.94686665 -0.49002849 -0.23834926 3.5689777 -185.11865 0 1035900 -185.1188 -185.1188 -3.4493805 -2.9413054 -2.3256553 -5.0811808 -185.1188 0 1036000 -185.11882 -185.11882 1.1791108 1.1000287 2.8854204 -0.44811664 -185.11882 0 1036100 -185.11882 -185.11882 0.049886928 0.048204649 0.05412348 0.047332655 -185.11882 0 1036200 -185.11882 -185.11882 0.085131917 0.0030753562 0.030521583 0.22179881 -185.11882 0 1036300 -185.11882 -185.11882 -0.023424895 -0.066289386 -0.08863579 0.084650491 -185.11882 0 1036400 -185.11882 -185.11882 -0.029287433 -0.11304196 -0.21208355 0.23726322 -185.11882 0 1036500 -185.11882 -185.11882 -0.031248816 -0.084501137 -0.008816946 -0.00042836358 -185.11882 0 1036600 -185.11882 -185.11882 -8.6984757e-05 -0.00027063265 0.00061046043 -0.00060078205 -185.11882 0 1036663 -185.11882 -185.11882 0.00013698824 -1.1423372e-05 0.00054622621 -0.00012383811 -185.11882 0 Loop time of 12.8345 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 = -185.116044813 -185.118823538 -185.118823538 Force two-norm initial, final = 0.608752 3.86647e-06 Force max component initial, final = 0.571821 2.28196e-06 Final line search alpha, max atom move = 1 2.28196e-06 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.485 | 10.485 | 10.485 | 0.0 | 81.69 Neigh | 1.1084 | 1.1084 | 1.1084 | 0.0 | 8.64 Comm | 0.48084 | 0.48084 | 0.48084 | 0.0 | 3.75 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.02 Other | | 0.7579 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 263 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036663 -185.05206 -185.05206 5.2500971 -56.409039 -23.47982 95.63915 -185.05206 0 1036700 -185.05389 -185.05389 0.79167597 1.1211201 4.0055249 -2.7516171 -185.05389 0 1036800 -185.05397 -185.05397 0.97942007 1.7809212 2.2569859 -1.099647 -185.05397 0 1036900 -185.05399 -185.05399 2.2878979 3.2427203 3.011852 0.60912141 -185.05399 0 1037000 -185.05401 -185.05401 0.94703881 1.2373944 1.2849424 0.31877968 -185.05401 0 1037100 -185.05401 -185.05401 0.080355324 0.093297157 0.071872443 0.075896371 -185.05401 0 1037200 -185.05401 -185.05401 -0.022135016 0.034012804 -0.0085473975 -0.091870454 -185.05401 0 1037300 -185.05401 -185.05401 -0.049804608 -0.079922763 -0.11379834 0.044307282 -185.05401 0 1037400 -185.05401 -185.05401 -0.0052219676 0.032740987 -0.011882972 -0.036523918 -185.05401 0 1037500 -185.05401 -185.05401 0.045705111 0.048940919 0.15041749 -0.062243076 -185.05401 0 1037600 -185.05401 -185.05401 0.00054134514 -0.00092286031 0.0059268358 -0.0033799401 -185.05401 0 1037683 -185.05401 -185.05401 -0.00040029665 0.00043684931 -0.0033818951 0.0017441558 -185.05401 0 Loop time of 15.0987 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.052059128 -185.05400869 -185.05400869 Force two-norm initial, final = 0.483078 1.61271e-05 Force max component initial, final = 0.399569 1.41309e-05 Final line search alpha, max atom move = 1 1.41309e-05 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.281 | 11.281 | 11.281 | 0.0 | 74.72 Neigh | 2.2519 | 2.2519 | 2.2519 | 0.0 | 14.91 Comm | 0.59044 | 0.59044 | 0.59044 | 0.0 | 3.91 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.02245 | 0.02245 | 0.02245 | 0.0 | 0.15 Other | | 0.9522 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 497 Dangerous builds = 422 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037683 -184.99616 -184.99616 4.2555648 -57.921378 -15.118074 85.806147 -184.99616 0 1037700 -184.99737 -184.99737 -0.89446495 9.390561 -15.744385 3.6704297 -184.99737 0 1037800 -184.99753 -184.99753 -1.4981378 1.304595 2.7230304 -8.5220387 -184.99753 0 1037900 -184.99757 -184.99757 0.73589858 1.5290487 1.6306475 -0.95200051 -184.99757 0 1038000 -184.99757 -184.99757 0.68192393 1.0918485 1.0650948 -0.11117154 -184.99757 0 1038100 -184.99757 -184.99757 -0.22313504 -0.23027862 -0.34246099 -0.096665526 -184.99757 0 1038200 -184.99757 -184.99757 -0.18136717 -0.21748611 -0.1684599 -0.15815549 -184.99757 0 1038300 -184.99757 -184.99757 -0.069986897 -0.013616191 -0.028716688 -0.16762781 -184.99757 0 1038400 -184.99758 -184.99758 0.23392008 0.17382866 0.039396784 0.48853478 -184.99758 0 1038500 -184.99758 -184.99758 0.012717762 -0.0010592149 0.021697775 0.017514726 -184.99758 0 1038600 -184.99758 -184.99758 0.0017348248 0.0021559926 -0.0026458079 0.0056942899 -184.99758 0 1038693 -184.99758 -184.99758 -0.00014524645 -0.00050325337 0.0012758847 -0.0012083707 -184.99758 0 Loop time of 14.1953 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.996159303 -184.997575081 -184.997575081 Force two-norm initial, final = 0.444599 7.65205e-06 Force max component initial, final = 0.358547 5.33172e-06 Final line search alpha, max atom move = 1 5.33172e-06 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.315 | 11.315 | 11.315 | 0.0 | 79.71 Neigh | 1.545 | 1.545 | 1.545 | 0.0 | 10.88 Comm | 0.40847 | 0.40847 | 0.40847 | 0.0 | 2.88 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0020597 | 0.0020597 | 0.0020597 | 0.0 | 0.01 Other | | 0.9248 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 336 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038693 -184.94994 -184.94994 8.8444947 -43.430064 -6.955442 76.91899 -184.94994 0 1038700 -184.95066 -184.95066 23.550047 13.186906 19.267757 38.195477 -184.95066 0 1038800 -184.95094 -184.95094 1.0868224 1.4218871 0.30488833 1.5336918 -184.95094 0 1038900 -184.95094 -184.95094 -0.037112816 -0.037050323 -0.1366205 0.062332372 -184.95094 0 1039000 -184.95094 -184.95094 0.012990386 0.082153039 -0.0036959153 -0.039485966 -184.95094 0 1039100 -184.95094 -184.95094 0.021242293 0.074285602 0.014797758 -0.025356482 -184.95094 0 1039200 -184.95094 -184.95094 0.0004956447 0.00039409527 0.00064610245 0.00044673638 -184.95094 0 1039289 -184.95094 -184.95094 6.1777597e-05 -3.6703679e-05 9.494576e-05 0.00012709071 -184.95094 0 Loop time of 7.79015 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.949940187 -184.950940448 -184.950940448 Force two-norm initial, final = 0.376409 1.54865e-06 Force max component initial, final = 0.32145 5.31056e-07 Final line search alpha, max atom move = 1 5.31056e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8185 | 6.8185 | 6.8185 | 0.0 | 87.53 Neigh | 0.1293 | 0.1293 | 0.1293 | 0.0 | 1.66 Comm | 0.21862 | 0.21862 | 0.21862 | 0.0 | 2.81 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.02 Other | | 0.6224 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039289 -184.91395 -184.91395 9.333585 -30.372105 -6.5816095 64.954469 -184.91395 0 1039300 -184.91446 -184.91446 -3.0253094 -0.40031678 -4.4975993 -4.178012 -184.91446 0 1039400 -184.91459 -184.91459 -1.2587013 -2.3856164 -0.34082137 -1.0496661 -184.91459 0 1039500 -184.9146 -184.9146 -0.1854497 0.070849752 -0.066779198 -0.56041966 -184.9146 0 1039600 -184.9146 -184.9146 0.021396072 0.075883571 0.008817576 -0.020512931 -184.9146 0 1039700 -184.9146 -184.9146 -0.035820587 -0.05108938 -0.042615266 -0.013757117 -184.9146 0 1039800 -184.9146 -184.9146 0.013220632 -0.022452326 -0.012285034 0.074399255 -184.9146 0 1039900 -184.9146 -184.9146 0.0014271347 0.0055392607 0.0094851755 -0.010743032 -184.9146 0 1040000 -184.9146 -184.9146 -0.00020005544 -0.00028913119 -0.00012925811 -0.00018177701 -184.9146 0 1040100 -184.9146 -184.9146 -0.0058350506 -0.0034339373 -0.0071712777 -0.0068999367 -184.9146 0 1040187 -184.9146 -184.9146 0.00041936528 -2.1922866e-05 0.0010350576 0.0002449611 -184.9146 0 Loop time of 11.5681 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.913951157 -184.914600825 -184.914600825 Force two-norm initial, final = 0.305631 5.1344e-06 Force max component initial, final = 0.271482 4.32673e-06 Final line search alpha, max atom move = 1 4.32673e-06 Iterations, force evaluations = 898 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.072 | 10.072 | 10.072 | 0.0 | 87.07 Neigh | 0.33993 | 0.33993 | 0.33993 | 0.0 | 2.94 Comm | 0.27148 | 0.27148 | 0.27148 | 0.0 | 2.35 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.022194 | 0.022194 | 0.022194 | 0.0 | 0.19 Other | | 0.8624 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 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 : 1040187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040187 -184.88946 -184.88946 -0.92314811 -27.603687 -6.7898565 31.624099 -184.88946 0 1040200 -184.88967 -184.88967 0.27927563 -0.13559411 -0.56520893 1.5386299 -184.88967 0 1040300 -184.8897 -184.8897 0.27757496 0.10242065 0.1381961 0.59210812 -184.8897 0 1040400 -184.88971 -184.88971 -0.17551263 0.16550351 -0.3176648 -0.3743766 -184.88971 0 1040500 -184.88971 -184.88971 -0.090810284 0.19739256 -0.17877703 -0.29104638 -184.88971 0 1040600 -184.88971 -184.88971 -0.14645548 -0.41128122 -0.091523167 0.063437942 -184.88971 0 1040700 -184.88971 -184.88971 -0.034966339 -0.16652544 -0.076894545 0.13852097 -184.88971 0 1040800 -184.88971 -184.88971 -0.0031122345 -0.038137217 -0.038099957 0.066900471 -184.88971 0 1040900 -184.88971 -184.88971 -0.0002315425 0.0015136357 -0.00071778473 -0.0014904785 -184.88971 0 1041000 -184.88971 -184.88971 -3.6585471e-05 -0.00011017335 0.00031273885 -0.00031232192 -184.88971 0 1041001 -184.88971 -184.88971 0.0027288126 0.0029333845 0.0031111694 0.0021418838 -184.88971 0 Loop time of 10.808 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.889464892 -184.889710712 -184.889710712 Force two-norm initial, final = 0.181 2.00148e-05 Force max component initial, final = 0.132198 1.30059e-05 Final line search alpha, max atom move = 1 1.30059e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9242 | 8.9242 | 8.9242 | 0.0 | 82.57 Neigh | 0.8045 | 0.8045 | 0.8045 | 0.0 | 7.44 Comm | 0.41373 | 0.41373 | 0.41373 | 0.0 | 3.83 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 0.02 Other | | 0.6635 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 140 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 : 1041001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041001 -184.87715 -184.87715 -5.5535827 -22.15102 -10.054731 15.545003 -184.87715 0 1041100 -184.87722 -184.87722 -0.059813432 0.051094449 -0.088932244 -0.1416025 -184.87722 0 1041200 -184.87722 -184.87722 -0.0089735172 0.10701472 -0.023493796 -0.11044148 -184.87722 0 1041300 -184.87722 -184.87722 0.032598782 0.069540484 0.046371669 -0.018115806 -184.87722 0 1041400 -184.87722 -184.87722 0.036961697 0.072986892 -0.024509102 0.062407301 -184.87722 0 1041500 -184.87722 -184.87722 -0.00087078383 0.0012940714 -0.0047371077 0.00083068484 -184.87722 0 1041600 -184.87722 -184.87722 -0.00043680666 -0.00026439309 -0.00032914717 -0.00071687974 -184.87722 0 1041700 -184.87722 -184.87722 1.4424276e-05 0.00017015977 3.9119353e-05 -0.0001660063 -184.87722 0 1041713 -184.87722 -184.87722 2.8986927e-05 3.2218444e-05 3.063502e-05 2.4107316e-05 -184.87722 0 Loop time of 9.01693 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.87715373 -184.877216321 -184.877216321 Force two-norm initial, final = 0.121796 4.87248e-07 Force max component initial, final = 0.0926025 1.34696e-07 Final line search alpha, max atom move = 0.5 6.73481e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9975 | 7.9975 | 7.9975 | 0.0 | 88.69 Neigh | 0.18138 | 0.18138 | 0.18138 | 0.0 | 2.01 Comm | 0.19725 | 0.19725 | 0.19725 | 0.0 | 2.19 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.017782 | 0.017782 | 0.017782 | 0.0 | 0.20 Other | | 0.6227 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041713 -184.87703 -184.87703 0.069135794 -0.30392374 0.15928119 0.35204994 -184.87703 0 1041800 -184.87704 -184.87704 0.051230968 -0.028482963 -0.002732386 0.18490825 -184.87704 0 1041900 -184.87704 -184.87704 -0.087974587 -0.099381914 -0.24981187 0.085270018 -184.87704 0 1042000 -184.87704 -184.87704 -0.044995672 0.075888773 -0.076629247 -0.13424654 -184.87704 0 1042100 -184.87704 -184.87704 -0.10952302 -0.17327263 -0.12126647 -0.034029979 -184.87704 0 1042200 -184.87704 -184.87704 -0.017838829 0.031856724 -0.051220207 -0.034153005 -184.87704 0 1042300 -184.87704 -184.87704 0.00029002785 0.0040579023 -0.001193668 -0.0019941507 -184.87704 0 1042400 -184.87704 -184.87704 0.00015576289 0.0036080034 -0.0013993373 -0.0017413774 -184.87704 0 1042500 -184.87704 -184.87704 2.2982912e-05 -5.1016951e-05 0.00010208715 1.7878538e-05 -184.87704 0 1042529 -184.87704 -184.87704 1.6464632e-06 8.8346855e-06 -5.7206959e-06 1.8254e-06 -184.87704 0 Loop time of 10.222 on 1 procs for 816 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.877034831 -184.877038904 -184.877038904 Force two-norm initial, final = 0.00461746 7.00376e-08 Force max component initial, final = 0.0014717 3.69323e-08 Final line search alpha, max atom move = 1 3.69323e-08 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2398 | 9.2398 | 9.2398 | 0.0 | 90.39 Neigh | 0.0029988 | 0.0029988 | 0.0029988 | 0.0 | 0.03 Comm | 0.27395 | 0.27395 | 0.27395 | 0.0 | 2.68 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.02 Other | | 0.7033 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042529 -184.88928 -184.88928 9.6685207 29.06293 10.371035 -10.428403 -184.88928 0 1042600 -184.88933 -184.88933 0.69821375 0.32900772 -0.083409862 1.8490434 -184.88933 0 1042700 -184.88933 -184.88933 0.026175819 0.022524991 0.032165724 0.023836742 -184.88933 0 1042800 -184.88933 -184.88933 -0.010116319 -0.0071866407 -0.0075183553 -0.01564396 -184.88933 0 1042900 -184.88933 -184.88933 0.0064420067 0.0060719789 0.0072900574 0.0059639839 -184.88933 0 1043000 -184.88933 -184.88933 -3.9945381e-06 -3.4276628e-06 -4.593974e-06 -3.9619774e-06 -184.88933 0 1043100 -184.88933 -184.88933 -1.1174012e-07 -8.250654e-08 -3.408078e-09 -2.4930574e-07 -184.88933 0 1043200 -184.88933 -184.88933 8.8472839e-08 -6.1113382e-08 2.2472245e-07 1.0180945e-07 -184.88933 0 1043215 -184.88933 -184.88933 -1.1255905e-07 1.0356668e-07 -1.8774032e-07 -2.535035e-07 -184.88933 0 Loop time of 8.74871 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 = -184.889283527 -184.88933202 -184.88933202 Force two-norm initial, final = 0.136943 1.39703e-09 Force max component initial, final = 0.121494 1.05986e-09 Final line search alpha, max atom move = 1 1.05986e-09 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.693 | 7.693 | 7.693 | 0.0 | 87.93 Neigh | 0.11263 | 0.11263 | 0.11263 | 0.0 | 1.29 Comm | 0.22928 | 0.22928 | 0.22928 | 0.0 | 2.62 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.02 Other | | 0.7121 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043215 -184.91339 -184.91339 -6.7923661 23.83185 0.26790307 -44.476852 -184.91339 0 1043300 -184.91369 -184.91369 1.0255718 1.2242875 1.8364234 0.016004401 -184.91369 0 1043400 -184.9137 -184.9137 0.0020547404 -0.1607636 0.1122863 0.054641524 -184.9137 0 1043500 -184.9137 -184.9137 0.13291469 0.13420445 0.066314668 0.19822493 -184.9137 0 1043600 -184.9137 -184.9137 0.041656555 0.047968735 0.036026679 0.040974251 -184.9137 0 1043700 -184.9137 -184.9137 0.054996393 0.069882625 0.065238298 0.029868257 -184.9137 0 1043800 -184.9137 -184.9137 0.0081723056 -0.0035322049 -0.015110979 0.043160101 -184.9137 0 1043900 -184.9137 -184.9137 0.0070544556 0.031367742 -0.0048024043 -0.0054019711 -184.9137 0 1043986 -184.9137 -184.9137 0.0012901671 0.0019383642 0.00057611472 0.0013560223 -184.9137 0 Loop time of 10.0082 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.91339267 -184.913699398 -184.913699398 Force two-norm initial, final = 0.213864 1.68186e-05 Force max component initial, final = 0.185943 8.10209e-06 Final line search alpha, max atom move = 1 8.10209e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.881 | 8.881 | 8.881 | 0.0 | 88.74 Neigh | 0.35632 | 0.35632 | 0.35632 | 0.0 | 3.56 Comm | 0.21987 | 0.21987 | 0.21987 | 0.0 | 2.20 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 0.02 Other | | 0.5491 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 81 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 : 1043986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043986 -184.9488 -184.9488 -10.709245 28.44795 1.3368639 -61.91255 -184.9488 0 1044000 -184.9493 -184.9493 3.1614719 -2.1711118 3.4463059 8.2092217 -184.9493 0 1044100 -184.94941 -184.94941 -0.58725764 -0.48872649 -0.58517207 -0.68787436 -184.94941 0 1044200 -184.94942 -184.94942 -0.15357476 -0.0051917079 -0.061516308 -0.39401628 -184.94942 0 1044300 -184.94942 -184.94942 0.19286487 0.069716699 0.22887126 0.28000663 -184.94942 0 1044400 -184.94942 -184.94942 -0.00020403942 -0.00031031698 -0.00060698136 0.00030518007 -184.94942 0 1044500 -184.94942 -184.94942 -1.1750805e-07 -1.4583714e-07 1.8443218e-07 -3.9111921e-07 -184.94942 0 1044534 -184.94942 -184.94942 -1.2268683e-05 -1.406844e-05 -1.4592488e-05 -8.1451206e-06 -184.94942 0 Loop time of 7.47055 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.948801783 -184.949420748 -184.949420748 Force two-norm initial, final = 0.289308 9.14013e-08 Force max component initial, final = 0.258813 6.09966e-08 Final line search alpha, max atom move = 1 6.09966e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0913 | 6.0913 | 6.0913 | 0.0 | 81.54 Neigh | 0.60854 | 0.60854 | 0.60854 | 0.0 | 8.15 Comm | 0.23193 | 0.23193 | 0.23193 | 0.0 | 3.10 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.01 Other | | 0.5375 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 130 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 : 1044534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044534 -184.99426 -184.99426 -16.003991 33.000427 6.1348366 -87.147235 -184.99426 0 1044600 -184.99529 -184.99529 0.99384006 2.9649713 2.5487146 -2.5321657 -184.99529 0 1044700 -184.99533 -184.99533 1.3894619 0.84306966 0.74242848 2.5828876 -184.99533 0 1044800 -184.99535 -184.99535 1.2764352 0.84272115 0.85096049 2.1356239 -184.99535 0 1044900 -184.99535 -184.99535 0.05508316 0.057044402 0.025903122 0.082301957 -184.99535 0 1045000 -184.99535 -184.99535 0.11249183 0.068576922 0.46082136 -0.1919228 -184.99535 0 1045100 -184.99535 -184.99535 0.00070696256 -0.076281575 -0.0017307187 0.080133181 -184.99535 0 1045200 -184.99535 -184.99535 0.038369947 0.024775899 0.043094697 0.047239245 -184.99535 0 1045300 -184.99535 -184.99535 6.7219399e-05 0.00019984339 0.00024835646 -0.00024654166 -184.99535 0 1045400 -184.99535 -184.99535 -0.00031929952 -0.00039607711 -0.00037667328 -0.00018514816 -184.99535 0 1045500 -184.99535 -184.99535 5.1863977e-05 -1.8605275e-05 -4.1860481e-05 0.00021605769 -184.99535 0 1045596 -184.99535 -184.99535 7.8104292e-08 9.7405418e-06 -1.0197051e-05 6.908217e-07 -184.99535 0 Loop time of 14.8942 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.994264102 -184.995352472 -184.995352472 Force two-norm initial, final = 0.395892 3.52609e-07 Force max component initial, final = 0.364254 8.49292e-08 Final line search alpha, max atom move = 0.5 4.24646e-08 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.959 | 11.959 | 11.959 | 0.0 | 80.29 Neigh | 1.4441 | 1.4441 | 1.4441 | 0.0 | 9.70 Comm | 0.47565 | 0.47565 | 0.47565 | 0.0 | 3.19 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0021489 | 0.0021489 | 0.0021489 | 0.0 | 0.01 Other | | 1.013 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 332 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045596 -185.049 -185.049 -16.869739 42.620983 10.189178 -103.41938 -185.049 0 1045600 -185.04947 -185.04947 82.583647 54.00473 127.72276 66.023451 -185.04947 0 1045700 -185.05054 -185.05054 7.8054375 6.6062169 9.3442718 7.4658239 -185.05054 0 1045800 -185.05057 -185.05057 -0.1065993 -0.078334295 -0.12510356 -0.11636004 -185.05057 0 1045900 -185.05057 -185.05057 0.37999246 1.2632865 0.40434723 -0.5276564 -185.05057 0 1046000 -185.05057 -185.05057 -0.0072415001 -0.013235317 0.00022042421 -0.0087096079 -185.05057 0 1046100 -185.05057 -185.05057 -9.3860853e-06 -2.1468941e-05 -4.8128672e-05 4.1439357e-05 -185.05057 0 1046200 -185.05057 -185.05057 7.8632745e-06 1.3319542e-05 4.8279775e-07 9.7874841e-06 -185.05057 0 1046300 -185.05057 -185.05057 -8.7413885e-09 -1.3898844e-07 1.9182777e-07 -7.9063497e-08 -185.05057 0 1046315 -185.05057 -185.05057 1.8852751e-08 -2.1667236e-08 -2.1602638e-07 2.9425187e-07 -185.05057 0 Loop time of 9.77097 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.048999271 -185.050573185 -185.050573185 Force two-norm initial, final = 0.475983 1.53249e-09 Force max component initial, final = 0.432186 1.22985e-09 Final line search alpha, max atom move = 1 1.22985e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9721 | 7.9721 | 7.9721 | 0.0 | 81.59 Neigh | 0.91348 | 0.91348 | 0.91348 | 0.0 | 9.35 Comm | 0.32067 | 0.32067 | 0.32067 | 0.0 | 3.28 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0014946 | 0.0014946 | 0.0014946 | 0.0 | 0.02 Other | | 0.5629 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 163 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046315 -185.11206 -185.11206 -19.476169 46.63991 12.344154 -117.41257 -185.11206 0 1046400 -185.11416 -185.11416 3.1456386 -0.87029774 -0.61783467 10.925048 -185.11416 0 1046500 -185.11423 -185.11423 -1.8129159 -2.8468619 -3.4557403 0.86385453 -185.11423 0 1046600 -185.11427 -185.11427 -1.3938709 -2.920526 -2.2672693 1.0061827 -185.11427 0 1046700 -185.11428 -185.11428 -0.015687717 0.033712754 0.012474909 -0.093250813 -185.11428 0 1046800 -185.11428 -185.11428 0.18331146 0.092499196 0.12363279 0.33380241 -185.11428 0 1046900 -185.11428 -185.11428 -0.18419011 -0.18324898 -0.20849647 -0.16082487 -185.11428 0 1047000 -185.11428 -185.11428 -0.015770307 -0.13598163 -0.14110862 0.22977933 -185.11428 0 1047100 -185.11428 -185.11428 0.029738394 0.098838733 0.046568009 -0.05619156 -185.11428 0 1047200 -185.11428 -185.11428 0.014535899 -0.0089382823 -0.018251026 0.070797006 -185.11428 0 1047300 -185.11428 -185.11428 0.034918794 -0.0049456003 -0.00011946442 0.10982145 -185.11428 0 1047400 -185.11428 -185.11428 0.016932195 0.018872462 0.024312422 0.0076117016 -185.11428 0 1047500 -185.11428 -185.11428 0.03149269 0.046314172 0.042002278 0.0061616214 -185.11428 0 1047600 -185.11428 -185.11428 0.026056872 0.035587678 0.03897593 0.003607009 -185.11428 0 1047700 -185.11428 -185.11428 0.027424116 0.040079987 0.038262518 0.0039298431 -185.11428 0 1047800 -185.11429 -185.11429 -0.12772078 -0.14177005 -0.13594054 -0.10545176 -185.11429 0 1047900 -185.11429 -185.11429 0.16407146 0.15774455 0.25248895 0.081980889 -185.11429 0 1048000 -185.11429 -185.11429 -0.19820476 -0.21997947 -0.20102198 -0.17361283 -185.11429 0 1048100 -185.11429 -185.11429 -0.060339973 -0.038895191 -0.091262055 -0.050862674 -185.11429 0 1048200 -185.11429 -185.11429 0.00082281665 0.0014645774 0.00049564651 0.00050822607 -185.11429 0 1048300 -185.11429 -185.11429 -0.00028617206 -0.00021402117 -0.00019725744 -0.00044723756 -185.11429 0 1048364 -185.11429 -185.11429 -5.4559598e-07 1.6998803e-06 -2.0701056e-06 -1.2665626e-06 -185.11429 0 Loop time of 27.8723 on 1 procs for 2049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.112056095 -185.11428765 -185.11428765 Force two-norm initial, final = 0.538007 2.70762e-08 Force max component initial, final = 0.490564 8.64688e-09 Final line search alpha, max atom move = 0.5 4.32344e-09 Iterations, force evaluations = 2049 4097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.163 | 23.163 | 23.163 | 0.0 | 83.10 Neigh | 2.1115 | 2.1115 | 2.1115 | 0.0 | 7.58 Comm | 0.61724 | 0.61724 | 0.61724 | 0.0 | 2.21 Output | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.00 Modify | 0.061295 | 0.061295 | 0.061295 | 0.0 | 0.22 Other | | 1.918 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 472 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048364 -185.18261 -185.18261 -21.784233 50.372547 19.709379 -135.43463 -185.18261 0 1048400 -185.18499 -185.18499 4.7786133 0.59305166 23.705172 -9.9623835 -185.18499 0 1048500 -185.18521 -185.18521 -3.7616216 -2.4207402 -1.0786049 -7.7855198 -185.18521 0 1048600 -185.18524 -185.18524 -2.6209903 -1.5832587 -2.0373056 -4.2424067 -185.18524 0 1048700 -185.18525 -185.18525 -0.43911885 -0.27132534 -0.15671721 -0.889314 -185.18525 0 1048800 -185.18526 -185.18526 -0.57101509 -0.42436276 -1.3080626 0.019380065 -185.18526 0 1048900 -185.18526 -185.18526 0.22597926 0.46465025 0.32710749 -0.11381996 -185.18526 0 1049000 -185.18526 -185.18526 0.00017641035 -0.04776351 -0.044247646 0.092540387 -185.18526 0 1049100 -185.18526 -185.18526 0.087888484 0.0028266592 0.18052951 0.080309282 -185.18526 0 1049200 -185.18526 -185.18526 0.034774727 0.050899965 0.070431625 -0.01700741 -185.18526 0 1049300 -185.18526 -185.18526 0.026243437 0.057522189 0.043147776 -0.021939653 -185.18526 0 1049400 -185.18526 -185.18526 0.030203878 0.049022136 0.06562902 -0.024039524 -185.18526 0 1049500 -185.18526 -185.18526 -0.00058613971 0.012865543 -0.0035816623 -0.011042299 -185.18526 0 1049600 -185.18526 -185.18526 -0.00087732353 -0.00089285997 -0.0010713266 -0.00066778399 -185.18526 0 1049649 -185.18526 -185.18526 -0.0022028949 -0.0016893321 -0.0019599763 -0.0029593764 -185.18526 0 Loop time of 18.0423 on 1 procs for 1285 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.18261146 -185.185256675 -185.185256675 Force two-norm initial, final = 0.617224 1.79801e-05 Force max component initial, final = 0.565682 1.23637e-05 Final line search alpha, max atom move = 0.5 6.18186e-06 Iterations, force evaluations = 1285 2569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.803 | 14.803 | 14.803 | 0.0 | 82.05 Neigh | 1.6463 | 1.6463 | 1.6463 | 0.0 | 9.12 Comm | 0.37416 | 0.37416 | 0.37416 | 0.0 | 2.07 Output | 0.020867 | 0.020867 | 0.020867 | 0.0 | 0.12 Modify | 0.0026836 | 0.0026836 | 0.0026836 | 0.0 | 0.01 Other | | 1.195 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 398 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049649 -185.25819 -185.25819 -35.50068 37.968577 16.274921 -160.74554 -185.25819 0 1049700 -185.26156 -185.26156 20.005839 32.664313 18.230461 9.1227423 -185.26156 0 1049800 -185.2617 -185.2617 -1.5304355 -0.88242841 -0.67470416 -3.0341739 -185.2617 0 1049900 -185.26173 -185.26173 -1.3742734 -0.8416224 -1.0047526 -2.2764453 -185.26173 0 1050000 -185.26174 -185.26174 -0.026163399 -0.021428501 -0.043948317 -0.013113378 -185.26174 0 1050100 -185.26174 -185.26174 0.011172435 0.028110752 0.068327266 -0.062920713 -185.26174 0 1050200 -185.26174 -185.26174 0.050348179 -0.23174984 0.23145993 0.15133444 -185.26174 0 1050300 -185.26174 -185.26174 0.25865148 -0.17090741 0.77629295 0.1705689 -185.26174 0 1050400 -185.26174 -185.26174 -0.23894369 -0.2190684 -0.13118911 -0.36657356 -185.26174 0 1050500 -185.26174 -185.26174 -0.0021099876 0.0061204838 -0.016651874 0.0042014269 -185.26174 0 1050600 -185.26174 -185.26174 -0.0050809595 -0.0090889378 -0.0048455356 -0.001308405 -185.26174 0 1050632 -185.26174 -185.26174 -0.0005520414 -0.0018798945 -0.00073295841 0.00095672866 -185.26174 0 Loop time of 14.0158 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.258192878 -185.26174063 -185.26174063 Force two-norm initial, final = 0.701455 1.25651e-05 Force max component initial, final = 0.671232 7.84486e-06 Final line search alpha, max atom move = 1 7.84486e-06 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.02 | 11.02 | 11.02 | 0.0 | 78.63 Neigh | 1.9139 | 1.9139 | 1.9139 | 0.0 | 13.66 Comm | 0.36677 | 0.36677 | 0.36677 | 0.0 | 2.62 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 0.01 Other | | 0.7127 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 Neighbor list builds = 340 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050632 -185.33743 -185.33743 -32.371255 30.705341 16.343963 -144.16307 -185.33743 0 1050700 -185.34048 -185.34048 -5.6200613 -11.116528 -1.7225999 -4.0210565 -185.34048 0 1050800 -185.3406 -185.3406 1.1814242 2.3518251 3.2253805 -2.032933 -185.3406 0 1050900 -185.34067 -185.34067 2.9780135 4.2184547 3.8157885 0.89979737 -185.34067 0 1051000 -185.34067 -185.34067 -0.0011232039 0.029226082 0.077801399 -0.11039709 -185.34067 0 1051100 -185.34067 -185.34067 0.0013272973 -0.094659209 -0.023963345 0.12260445 -185.34067 0 1051200 -185.34067 -185.34067 0.0059020338 -0.022925935 -0.050903687 0.091535723 -185.34067 0 1051300 -185.34068 -185.34068 0.030230976 0.029447688 -0.0047138541 0.065959093 -185.34068 0 1051400 -185.34068 -185.34068 -0.003466257 -0.002908884 -0.0058715357 -0.0016183512 -185.34068 0 1051500 -185.34068 -185.34068 -0.00039349088 -0.00034618441 -0.0007326614 -0.00010162683 -185.34068 0 1051600 -185.34068 -185.34068 -0.0006413176 -0.00042987262 -0.00031599318 -0.001178087 -185.34068 0 1051700 -185.34068 -185.34068 -2.2484731e-08 1.8085341e-06 8.1322918e-07 -2.6892175e-06 -185.34068 0 1051800 -185.34068 -185.34068 -1.0987888e-07 -4.466347e-08 -4.9737727e-08 -2.3523544e-07 -185.34068 0 1051900 -185.34068 -185.34068 -1.9765898e-07 -1.3929616e-07 -9.1333875e-08 -3.6234692e-07 -185.34068 0 1052000 -185.34068 -185.34068 -7.8959991e-10 1.1080909e-09 -2.1374388e-09 -1.3394518e-09 -185.34068 0 1052100 -185.34068 -185.34068 2.0368502e-11 9.775635e-11 -2.8855068e-10 2.5189983e-10 -185.34068 0 1052200 -185.34068 -185.34068 1.8386982e-09 2.3017484e-09 3.2004289e-09 1.3917411e-11 -185.34068 0 1052276 -185.34068 -185.34068 1.2313175e-10 -1.2026758e-10 8.39967e-10 -3.5030415e-10 -185.34068 0 Loop time of 22.6374 on 1 procs for 1644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.337431121 -185.340675419 -185.340675419 Force two-norm initial, final = 0.6286 4.20841e-12 Force max component initial, final = 0.601735 3.50489e-12 Final line search alpha, max atom move = 1 3.50489e-12 Iterations, force evaluations = 1644 3287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.578 | 18.578 | 18.578 | 0.0 | 82.07 Neigh | 1.9328 | 1.9328 | 1.9328 | 0.0 | 8.54 Comm | 0.82084 | 0.82084 | 0.82084 | 0.0 | 3.63 Output | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.00 Modify | 0.02366 | 0.02366 | 0.02366 | 0.0 | 0.10 Other | | 1.281 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 415 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052276 -185.41515 -185.41515 -33.874685 18.557658 19.465743 -139.64746 -185.41515 0 1052300 -185.41785 -185.41785 -12.443313 -20.344739 -15.816235 -1.1689637 -185.41785 0 1052400 -185.41826 -185.41826 -1.281982 -1.6983556 -1.7263052 -0.42128532 -185.41826 0 1052500 -185.41828 -185.41828 0.033267746 0.080544566 0.26185536 -0.24259669 -185.41828 0 1052600 -185.41828 -185.41828 -0.10665616 -0.55941466 -0.22620153 0.46564771 -185.41828 0 1052700 -185.41828 -185.41828 -0.080214755 -0.19609443 0.02664858 -0.071198421 -185.41828 0 1052800 -185.41828 -185.41828 -0.0099643052 0.01069857 -0.028970104 -0.011621381 -185.41828 0 1052900 -185.41828 -185.41828 -0.00061214503 -0.00064696515 -0.00021606612 -0.00097340381 -185.41828 0 1053000 -185.41828 -185.41828 -1.8998018e-05 -0.00016506458 -0.00018653427 0.0002946048 -185.41828 0 1053032 -185.41828 -185.41828 0.00025049013 0.00048948155 1.5114564e-05 0.00024687428 -185.41828 0 Loop time of 10.2362 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 = -185.415147789 -185.418280098 -185.418280098 Force two-norm initial, final = 0.602979 2.40751e-06 Force max component initial, final = 0.582695 2.04139e-06 Final line search alpha, max atom move = 1 2.04139e-06 Iterations, force evaluations = 756 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5307 | 8.5307 | 8.5307 | 0.0 | 83.34 Neigh | 0.62605 | 0.62605 | 0.62605 | 0.0 | 6.12 Comm | 0.32603 | 0.32603 | 0.32603 | 0.0 | 3.19 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.017789 | 0.017789 | 0.017789 | 0.0 | 0.17 Other | | 0.7354 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 158 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053032 -185.48772 -185.48772 -25.902254 15.277854 30.298607 -123.28322 -185.48772 0 1053100 -185.49023 -185.49023 -4.936163 -9.4898012 4.968823 -10.287511 -185.49023 0 1053200 -185.49028 -185.49028 1.1727739 0.24985035 -0.26989532 3.5383666 -185.49028 0 1053300 -185.4903 -185.4903 0.69807993 -0.19066136 0.1578964 2.1270048 -185.4903 0 1053400 -185.49031 -185.49031 0.068101295 -0.22927469 0.82668627 -0.3931077 -185.49031 0 1053500 -185.49031 -185.49031 -0.0075290815 0.0092937644 0.042501773 -0.074382782 -185.49031 0 1053600 -185.49031 -185.49031 0.001187623 -0.0063323722 -0.001131813 0.011027054 -185.49031 0 1053700 -185.49031 -185.49031 0.00039623416 -0.00014174442 0.00085409504 0.00047635186 -185.49031 0 1053800 -185.49031 -185.49031 -6.0052221e-06 7.5064948e-06 -2.201844e-05 -3.5037209e-06 -185.49031 0 1053900 -185.49031 -185.49031 -1.1732855e-06 -4.2423095e-06 -1.355769e-07 8.5803e-07 -185.49031 0 1053927 -185.49031 -185.49031 1.5973544e-07 3.407169e-07 9.5908098e-07 -8.2059156e-07 -185.49031 0 Loop time of 13.3547 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 = -185.487717107 -185.490307178 -185.490307178 Force two-norm initial, final = 0.542262 7.02569e-09 Force max component initial, final = 0.514244 3.99915e-09 Final line search alpha, max atom move = 1 3.99915e-09 Iterations, force evaluations = 895 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.347 | 10.347 | 10.347 | 0.0 | 77.48 Neigh | 1.8669 | 1.8669 | 1.8669 | 0.0 | 13.98 Comm | 0.36432 | 0.36432 | 0.36432 | 0.0 | 2.73 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0018055 | 0.0018055 | 0.0018055 | 0.0 | 0.01 Other | | 0.7744 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 435 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053927 -185.55051 -185.55051 -20.491901 5.1583555 38.264445 -104.8985 -185.55051 0 1054000 -185.55234 -185.55234 -0.94132774 3.459807 4.3117167 -10.595507 -185.55234 0 1054100 -185.55241 -185.55241 2.4255281 -0.07255698 0.28577156 7.0633698 -185.55241 0 1054200 -185.55244 -185.55244 -0.015256923 -0.065925698 0.059253574 -0.039098644 -185.55244 0 1054300 -185.55244 -185.55244 -0.036955373 -0.051873751 -0.10066358 0.041671216 -185.55244 0 1054400 -185.55244 -185.55244 -0.00036113729 -0.00069208752 -0.00082767854 0.00043635421 -185.55244 0 1054417 -185.55244 -185.55244 0.0010074563 0.0015603737 0.001691719 -0.00022972384 -185.55244 0 Loop time of 7.79119 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 = -185.550507092 -185.552444448 -185.552444448 Force two-norm initial, final = 0.473686 1.97124e-05 Force max component initial, final = 0.437448 7.05224e-06 Final line search alpha, max atom move = 1 7.05224e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7149 | 5.7149 | 5.7149 | 0.0 | 73.35 Neigh | 1.4436 | 1.4436 | 1.4436 | 0.0 | 18.53 Comm | 0.24363 | 0.24363 | 0.24363 | 0.0 | 3.13 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.01 Other | | 0.3878 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 334 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054417 -185.60011 -185.60011 -16.06037 -10.348108 44.291925 -82.124926 -185.60011 0 1054500 -185.6013 -185.6013 0.51528567 0.4978288 0.46626425 0.58176398 -185.6013 0 1054600 -185.60134 -185.60134 -0.8111804 -1.1185398 -0.48345887 -0.83154252 -185.60134 0 1054700 -185.60135 -185.60135 -0.0025247018 -0.48497483 0.011884924 0.4655158 -185.60135 0 1054800 -185.60135 -185.60135 0.00031439696 0.001541028 0.015027555 -0.015625392 -185.60135 0 1054900 -185.60135 -185.60135 0.0040327057 0.0088404172 -0.012923114 0.016180814 -185.60135 0 1055000 -185.60135 -185.60135 0.00090279089 0.0016646945 0.00092107877 0.00012259942 -185.60135 0 1055053 -185.60135 -185.60135 -5.665355e-05 -5.4868727e-05 7.8641202e-05 -0.00019373313 -185.60135 0 Loop time of 8.73683 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.600114267 -185.601346295 -185.601346295 Force two-norm initial, final = 0.39707 1.08811e-06 Force max component initial, final = 0.342412 8.07918e-07 Final line search alpha, max atom move = 1 8.07918e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0955 | 7.0955 | 7.0955 | 0.0 | 81.21 Neigh | 0.78028 | 0.78028 | 0.78028 | 0.0 | 8.93 Comm | 0.19781 | 0.19781 | 0.19781 | 0.0 | 2.26 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.02 Other | | 0.6617 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 157 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 : 1055053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055053 -185.63436 -185.63436 -6.9637034 -24.251267 55.648776 -52.288618 -185.63436 0 1055100 -185.63491 -185.63491 1.3180819 0.92098698 7.2613746 -4.2281159 -185.63491 0 1055200 -185.63495 -185.63495 -0.54815186 -0.8517824 -0.88814488 0.095471676 -185.63495 0 1055300 -185.63495 -185.63495 -0.31638651 -0.18892724 -0.23073691 -0.5294954 -185.63495 0 1055400 -185.63496 -185.63496 0.26390116 0.41545217 0.32992846 0.046322858 -185.63496 0 1055500 -185.63496 -185.63496 -1.339315e-05 0.0007225632 0.001061118 -0.0018238606 -185.63496 0 1055600 -185.63496 -185.63496 4.7906539e-05 -0.00017333373 0.00031814866 -1.095314e-06 -185.63496 0 1055700 -185.63496 -185.63496 8.4764803e-07 6.8545631e-07 1.2261092e-06 6.3137861e-07 -185.63496 0 1055800 -185.63496 -185.63496 5.1699843e-08 5.2838158e-08 5.8070083e-08 4.4191288e-08 -185.63496 0 1055807 -185.63496 -185.63496 -1.0488719e-09 4.3163482e-08 -1.2882591e-08 -3.3427507e-08 -185.63496 0 Loop time of 10.209 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.634363443 -185.634955344 -185.634955344 Force two-norm initial, final = 0.337117 2.97044e-10 Force max component initial, final = 0.231989 1.79956e-10 Final line search alpha, max atom move = 1 1.79956e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6447 | 8.6447 | 8.6447 | 0.0 | 84.68 Neigh | 0.69756 | 0.69756 | 0.69756 | 0.0 | 6.83 Comm | 0.36709 | 0.36709 | 0.36709 | 0.0 | 3.60 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.02 Other | | 0.4977 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 162 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 : 1055807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055807 -185.65263 -185.65263 -1.7803602 -38.449423 59.102146 -25.993804 -185.65263 0 1055900 -185.65284 -185.65284 -0.042047998 -0.13119255 -0.05181656 0.056865114 -185.65284 0 1056000 -185.65284 -185.65284 -0.014528438 -0.012965688 0.0065403521 -0.037159979 -185.65284 0 1056100 -185.65285 -185.65285 -0.045011937 -0.10748033 -0.04106977 0.013514284 -185.65285 0 1056200 -185.65285 -185.65285 0.0053962537 0.001599552 0.0064291807 0.0081600285 -185.65285 0 1056300 -185.65285 -185.65285 -3.8370082e-05 -0.001383814 -0.00043371053 0.0017024143 -185.65285 0 1056385 -185.65285 -185.65285 1.8629624e-07 1.3207953e-06 6.2083333e-07 -1.38274e-06 -185.65285 0 Loop time of 7.46328 on 1 procs for 578 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.652633601 -185.652845135 -185.652845135 Force two-norm initial, final = 0.31421 2.326e-08 Force max component initial, final = 0.24637 5.76462e-09 Final line search alpha, max atom move = 1 5.76462e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6904 | 6.6904 | 6.6904 | 0.0 | 89.64 Neigh | 0.16806 | 0.16806 | 0.16806 | 0.0 | 2.25 Comm | 0.18751 | 0.18751 | 0.18751 | 0.0 | 2.51 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.02 Other | | 0.4159 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1056385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056385 -185.65649 -185.65649 -5.292266 -60.021744 54.300879 -10.155933 -185.65649 0 1056400 -185.65659 -185.65659 0.458712 0.42741279 0.31029606 0.63842715 -185.65659 0 1056500 -185.65659 -185.65659 -0.063840862 -0.335757 -0.16348635 0.30772076 -185.65659 0 1056600 -185.65659 -185.65659 0.1335111 0.021384265 0.10766742 0.27148162 -185.65659 0 1056700 -185.65659 -185.65659 0.15950519 0.15693839 0.21908721 0.10248996 -185.65659 0 1056800 -185.65659 -185.65659 0.001817125 0.083235278 0.02185891 -0.099642813 -185.65659 0 1056900 -185.65659 -185.65659 0.022953164 0.027068107 0.031261575 0.010529812 -185.65659 0 1057000 -185.65659 -185.65659 -0.00072815917 -0.0088151317 -0.0098829341 0.016513588 -185.65659 0 1057100 -185.65659 -185.65659 0.0008401748 0.0028272951 0.00060646916 -0.00091323984 -185.65659 0 1057200 -185.65659 -185.65659 0.00018263079 -0.00016640857 0.00052301812 0.00019128281 -185.65659 0 1057254 -185.65659 -185.65659 -8.595146e-07 3.8147223e-06 -4.9168741e-06 -1.476392e-06 -185.65659 0 Loop time of 10.9107 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 = -185.656488035 -185.656592317 -185.656592317 Force two-norm initial, final = 0.340121 8.02055e-08 Force max component initial, final = 0.250199 2.04875e-08 Final line search alpha, max atom move = 1 2.04875e-08 Iterations, force evaluations = 869 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7459 | 9.7459 | 9.7459 | 0.0 | 89.32 Neigh | 0.0279 | 0.0279 | 0.0279 | 0.0 | 0.26 Comm | 0.32208 | 0.32208 | 0.32208 | 0.0 | 2.95 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.02 Other | | 0.8127 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057254 -185.6485 -185.6485 2.6521083 -65.514275 59.731634 13.738965 -185.6485 0 1057300 -185.64865 -185.64865 -0.74197019 -0.92525532 -0.58957377 -0.71108148 -185.64865 0 1057400 -185.64866 -185.64866 0.0053550447 0.11068559 -0.104594 0.0099735536 -185.64866 0 1057500 -185.64866 -185.64866 0.13910993 0.12909002 0.13690683 0.15133293 -185.64866 0 1057600 -185.64866 -185.64866 -0.002195174 -0.0045140239 0.00015231186 -0.00222381 -185.64866 0 1057674 -185.64866 -185.64866 -8.1940655e-05 -7.4868464e-05 -0.00061600315 0.00044504965 -185.64866 0 Loop time of 5.4621 on 1 procs for 420 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.64850491 -185.648660616 -185.648660616 Force two-norm initial, final = 0.374179 3.22784e-06 Force max component initial, final = 0.273083 2.56676e-06 Final line search alpha, max atom move = 1 2.56676e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6655 | 4.6655 | 4.6655 | 0.0 | 85.42 Neigh | 0.15118 | 0.15118 | 0.15118 | 0.0 | 2.77 Comm | 0.1791 | 0.1791 | 0.1791 | 0.0 | 3.28 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.021307 | 0.021307 | 0.021307 | 0.0 | 0.39 Other | | 0.4449 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057674 -185.63204 -185.63204 9.6033521 -60.031069 56.724295 32.116831 -185.63204 0 1057700 -185.63227 -185.63227 0.14106158 1.0375114 -0.067109023 -0.5472176 -185.63227 0 1057800 -185.63229 -185.63229 0.20521951 0.18902847 0.12427263 0.30235744 -185.63229 0 1057900 -185.63229 -185.63229 -0.29680184 -0.43015772 -0.11509393 -0.34515387 -185.63229 0 1058000 -185.63229 -185.63229 0.10644893 0.089280125 0.019204089 0.21086258 -185.63229 0 1058100 -185.63229 -185.63229 0.14733555 0.11591569 0.21651414 0.10957682 -185.63229 0 1058200 -185.63229 -185.63229 0.0011868807 0.0035362173 0.00087346529 -0.00084904053 -185.63229 0 1058300 -185.63229 -185.63229 7.9599096e-05 3.0778409e-05 9.9987446e-05 0.00010803143 -185.63229 0 1058380 -185.63229 -185.63229 -1.0879969e-08 -2.4511712e-08 6.1351114e-08 -6.9479308e-08 -185.63229 0 Loop time of 9.2185 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.632039718 -185.632290342 -185.632290342 Force two-norm initial, final = 0.370164 1.07864e-08 Force max component initial, final = 0.250232 2.70695e-09 Final line search alpha, max atom move = 0.5 1.35347e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9446 | 7.9446 | 7.9446 | 0.0 | 86.18 Neigh | 0.28807 | 0.28807 | 0.28807 | 0.0 | 3.12 Comm | 0.31362 | 0.31362 | 0.31362 | 0.0 | 3.40 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.038108 | 0.038108 | 0.038108 | 0.0 | 0.41 Other | | 0.6339 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 68 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 : 1058380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058380 -185.6106 -185.6106 7.373792 -60.00416 45.721641 36.403895 -185.6106 0 1058400 -185.61086 -185.61086 -1.6636809 -1.9394256 -1.9275818 -1.1240354 -185.61086 0 1058500 -185.6109 -185.6109 -0.56187504 -0.74212288 -0.33055707 -0.61294518 -185.6109 0 1058600 -185.6109 -185.6109 0.34441064 0.13267806 0.46717099 0.43338288 -185.6109 0 1058700 -185.6109 -185.6109 0.05430623 0.15701203 -0.1221953 0.12810196 -185.6109 0 1058800 -185.6109 -185.6109 0.012412933 0.015684679 0.013111519 0.0084426012 -185.6109 0 1058900 -185.6109 -185.6109 -0.001461343 -0.00075525648 -0.00056475386 -0.0030640187 -185.6109 0 1059000 -185.6109 -185.6109 -7.5776467e-05 -0.00020526755 0.00038603494 -0.00040809679 -185.6109 0 1059100 -185.6109 -185.6109 -1.6727201e-05 -5.794668e-05 -0.00010371848 0.00011148355 -185.6109 0 1059135 -185.6109 -185.6109 -9.4294908e-08 3.4813456e-06 -4.3837518e-06 6.1952147e-07 -185.6109 0 Loop time of 9.8305 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.610598328 -185.610897895 -185.610897895 Force two-norm initial, final = 0.350438 6.37635e-08 Force max component initial, final = 0.25014 1.82707e-08 Final line search alpha, max atom move = 0.5 9.13535e-09 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5269 | 8.5269 | 8.5269 | 0.0 | 86.74 Neigh | 0.31551 | 0.31551 | 0.31551 | 0.0 | 3.21 Comm | 0.25555 | 0.25555 | 0.25555 | 0.0 | 2.60 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.017845 | 0.017845 | 0.017845 | 0.0 | 0.18 Other | | 0.7144 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059135 -185.58736 -185.58736 8.2297894 -53.744964 39.316235 39.118097 -185.58736 0 1059200 -185.58766 -185.58766 -1.9244814 -1.5861358 -4.4637036 0.27639518 -185.58766 0 1059300 -185.58767 -185.58767 0.093929615 0.36254873 0.2154446 -0.29620448 -185.58767 0 1059400 -185.58767 -185.58767 -0.066039694 -0.084300048 -0.22699453 0.1131755 -185.58767 0 1059500 -185.58767 -185.58767 -0.1628829 0.30703681 -0.78940291 -0.0062825933 -185.58767 0 1059600 -185.58767 -185.58767 0.034673756 0.030954329 0.010072307 0.06299463 -185.58767 0 1059700 -185.58767 -185.58767 4.5152461e-05 0.00010994745 -0.00024745184 0.00027296177 -185.58767 0 1059800 -185.58767 -185.58767 -2.2748157e-06 -1.4422376e-06 -4.9402449e-06 -4.4196454e-07 -185.58767 0 1059900 -185.58767 -185.58767 3.5338505e-08 5.4559808e-07 -8.6567327e-07 4.2609071e-07 -185.58767 0 1060000 -185.58767 -185.58767 1.1143436e-08 1.8997719e-08 1.2325601e-10 1.4309332e-08 -185.58767 0 1060100 -185.58767 -185.58767 2.5345606e-09 -1.2182644e-08 2.3527773e-08 -3.7414473e-09 -185.58767 0 1060146 -185.58767 -185.58767 -9.2416425e-10 -9.6114748e-10 -1.6796145e-09 -1.3173076e-10 -185.58767 0 Loop time of 13.0259 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.587362135 -185.587671967 -185.587671967 Force two-norm initial, final = 0.323494 1.20902e-11 Force max component initial, final = 0.224061 7.00117e-12 Final line search alpha, max atom move = 1 7.00117e-12 Iterations, force evaluations = 1011 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.355 | 11.355 | 11.355 | 0.0 | 87.18 Neigh | 0.40666 | 0.40666 | 0.40666 | 0.0 | 3.12 Comm | 0.33393 | 0.33393 | 0.33393 | 0.0 | 2.56 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.0020936 | 0.0020936 | 0.0020936 | 0.0 | 0.02 Other | | 0.9275 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060146 -185.56545 -185.56545 5.9657754 -49.951965 31.668072 36.181219 -185.56545 0 1060200 -185.56567 -185.56567 -0.59638864 -1.3781934 -2.7517284 2.3407559 -185.56567 0 1060300 -185.56569 -185.56569 -0.34157982 0.74219961 0.55660451 -2.3235436 -185.56569 0 1060400 -185.5657 -185.5657 0.052049937 0.67971101 0.025345666 -0.54890687 -185.5657 0 1060500 -185.5657 -185.5657 -0.010512809 -0.027361611 0.0078780965 -0.012054912 -185.5657 0 1060600 -185.5657 -185.5657 -0.021934123 -0.12331893 0.077768563 -0.020252001 -185.5657 0 1060700 -185.5657 -185.5657 -0.010019282 -0.051323554 0.028277643 -0.007011933 -185.5657 0 1060800 -185.5657 -185.5657 0.061971974 -0.00347469 0.12912011 0.060270501 -185.5657 0 1060900 -185.5657 -185.5657 -0.0012103599 0.020894713 -0.024419263 -0.00010652928 -185.5657 0 1061000 -185.5657 -185.5657 -1.1143656e-05 -0.00010405154 -0.00010651592 0.00017713648 -185.5657 0 1061100 -185.5657 -185.5657 -3.28121e-07 -5.4127694e-07 -6.0974373e-07 1.6665769e-07 -185.5657 0 1061200 -185.5657 -185.5657 -3.460497e-09 -6.0676743e-09 -2.331056e-09 -1.9827609e-09 -185.5657 0 1061300 -185.5657 -185.5657 -7.2922003e-09 -9.3268736e-09 -1.8454017e-09 -1.0704326e-08 -185.5657 0 1061313 -185.5657 -185.5657 1.7780462e-10 1.0925216e-10 1.066125e-10 3.1754919e-10 -185.5657 0 Loop time of 15.5051 on 1 procs for 1167 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.565445205 -185.565699352 -185.565699352 Force two-norm initial, final = 0.290471 3.91644e-12 Force max component initial, final = 0.208263 1.32382e-12 Final line search alpha, max atom move = 1 1.32382e-12 Iterations, force evaluations = 1167 2333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.414 | 13.414 | 13.414 | 0.0 | 86.51 Neigh | 0.70191 | 0.70191 | 0.70191 | 0.0 | 4.53 Comm | 0.46321 | 0.46321 | 0.46321 | 0.0 | 2.99 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.002419 | 0.002419 | 0.002419 | 0.0 | 0.02 Other | | 0.9232 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 184 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 : 1061313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061313 -185.5483 -185.5483 14.347182 -16.466075 24.64234 34.865282 -185.5483 0 1061400 -185.54847 -185.54847 -0.49551968 -1.0591248 -0.7159257 0.28849144 -185.54847 0 1061500 -185.54848 -185.54848 -0.019201255 0.069136372 -0.13123893 0.0044987926 -185.54848 0 1061600 -185.54848 -185.54848 0.018986254 0.10761092 -0.015343743 -0.035308411 -185.54848 0 1061700 -185.54848 -185.54848 -0.17789948 -0.077358532 0.089736163 -0.54607607 -185.54848 0 1061800 -185.54848 -185.54848 -0.031243041 0.094004554 -0.052985304 -0.13474837 -185.54848 0 1061900 -185.54848 -185.54848 -0.013607243 -0.066366592 -0.01002619 0.035571053 -185.54848 0 1062000 -185.54848 -185.54848 -0.0035181389 0.012549351 0.0045217467 -0.027625514 -185.54848 0 1062100 -185.54848 -185.54848 0.00027392864 -0.0024842979 0.00080439901 0.0025016848 -185.54848 0 1062200 -185.54848 -185.54848 3.3239806e-07 8.7223077e-07 -4.0378495e-08 1.653419e-07 -185.54848 0 1062287 -185.54848 -185.54848 -3.097071e-09 4.5042468e-08 1.1116759e-08 -6.545044e-08 -185.54848 0 Loop time of 12.5289 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.548300605 -185.548484634 -185.548484634 Force two-norm initial, final = 0.192379 3.36091e-10 Force max component initial, final = 0.14537 2.72893e-10 Final line search alpha, max atom move = 1 2.72893e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.129 | 11.129 | 11.129 | 0.0 | 88.83 Neigh | 0.26203 | 0.26203 | 0.26203 | 0.0 | 2.09 Comm | 0.38434 | 0.38434 | 0.38434 | 0.0 | 3.07 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0019436 | 0.0019436 | 0.0019436 | 0.0 | 0.02 Other | | 0.7511 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062287 -185.5385 -185.5385 1.2469391 -23.152938 11.571809 15.321946 -185.5385 0 1062300 -185.53855 -185.53855 1.5742687 -3.4155381 6.0270224 2.1113217 -185.53855 0 1062400 -185.53856 -185.53856 0.57667703 0.65922947 1.0324935 0.038308091 -185.53856 0 1062500 -185.53856 -185.53856 -0.18874454 -0.41541841 -0.32410297 0.17328776 -185.53856 0 1062600 -185.53856 -185.53856 -0.05008767 -0.25174611 -0.094102598 0.1955857 -185.53856 0 1062700 -185.53856 -185.53856 0.070489993 0.1851272 0.046652608 -0.020309828 -185.53856 0 1062800 -185.53856 -185.53856 0.0032731919 -0.0043385251 0.015395838 -0.0012377372 -185.53856 0 1062900 -185.53856 -185.53856 0.0041666999 -0.0018833655 -0.000776264 0.015159729 -185.53856 0 1063000 -185.53856 -185.53856 -0.0083326156 -0.0084168463 0.011218458 -0.027799459 -185.53856 0 1063100 -185.53856 -185.53856 -3.5176918e-05 0.0001783739 -0.00036859725 8.4692595e-05 -185.53856 0 1063183 -185.53856 -185.53856 9.8145114e-06 4.3784042e-05 2.5644908e-05 -3.9985416e-05 -185.53856 0 Loop time of 11.359 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 = -185.538502568 -185.538562832 -185.538562832 Force two-norm initial, final = 0.12628 4.48681e-07 Force max component initial, final = 0.0965475 1.82603e-07 Final line search alpha, max atom move = 1 1.82603e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.071 | 10.071 | 10.071 | 0.0 | 88.66 Neigh | 0.12769 | 0.12769 | 0.12769 | 0.0 | 1.12 Comm | 0.30066 | 0.30066 | 0.30066 | 0.0 | 2.65 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 0.02 Other | | 0.8579 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 1063183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063183 -185.53615 -185.53615 0.4921472 -8.0037747 2.6801521 6.8000642 -185.53615 0 1063200 -185.53616 -185.53616 -0.071556546 -0.17309765 -0.039777659 -0.00179433 -185.53616 0 1063300 -185.53616 -185.53616 -0.13626921 -0.30429256 -0.072420331 -0.032094756 -185.53616 0 1063400 -185.53616 -185.53616 0.12081008 0.18218644 0.12764724 0.05259656 -185.53616 0 1063500 -185.53616 -185.53616 -0.043927303 -0.06944749 -0.070403448 0.0080690287 -185.53616 0 1063600 -185.53616 -185.53616 0.0010794956 0.0013915498 -0.001671813 0.0035187499 -185.53616 0 1063700 -185.53616 -185.53616 0.0064832616 0.0085927946 0.0053244394 0.0055325507 -185.53616 0 1063769 -185.53616 -185.53616 -0.00011285656 -0.00061046022 0.00070616613 -0.0004342756 -185.53616 0 Loop time of 7.39604 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.536152099 -185.536161101 -185.536161101 Force two-norm initial, final = 0.0455406 4.30475e-06 Force max component initial, final = 0.033376 2.94471e-06 Final line search alpha, max atom move = 1 2.94471e-06 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7147 | 6.7147 | 6.7147 | 0.0 | 90.79 Neigh | 0.10724 | 0.10724 | 0.10724 | 0.0 | 1.45 Comm | 0.19357 | 0.19357 | 0.19357 | 0.0 | 2.62 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.02 Other | | 0.3791 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063769 -185.54039 -185.54039 -7.7097826 1.2387264 -5.3714416 -18.996633 -185.54039 0 1063800 -185.54042 -185.54042 0.18944831 -0.41241373 -0.068668309 1.049427 -185.54042 0 1063900 -185.54043 -185.54043 -0.21270194 -0.33469594 -0.29818222 -0.0052276612 -185.54043 0 1064000 -185.54043 -185.54043 -0.052957635 -0.093555325 0.054194037 -0.11951162 -185.54043 0 1064100 -185.54043 -185.54043 -0.066233711 -0.12353708 -0.014508756 -0.060655299 -185.54043 0 1064200 -185.54043 -185.54043 -0.060957176 -0.082298012 -0.053882898 -0.046690618 -185.54043 0 1064300 -185.54043 -185.54043 -0.04745536 -0.056717072 -0.055541405 -0.030107601 -185.54043 0 1064400 -185.54043 -185.54043 -0.003378513 0.00055756251 -0.0063562884 -0.0043368132 -185.54043 0 1064500 -185.54043 -185.54043 -0.00010651202 7.1987768e-06 -0.00026370885 -6.3025996e-05 -185.54043 0 1064600 -185.54043 -185.54043 -2.4566308e-05 -6.3451841e-06 -2.6838129e-05 -4.051561e-05 -185.54043 0 1064700 -185.54043 -185.54043 2.3658206e-09 -1.4969046e-09 -4.0752452e-09 1.2669612e-08 -185.54043 0 1064748 -185.54043 -185.54043 1.8899765e-09 9.5837664e-10 8.1314175e-10 3.898411e-09 -185.54043 0 Loop time of 12.5708 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 = -185.540388797 -185.540432923 -185.540432923 Force two-norm initial, final = 0.0828552 2.70282e-11 Force max component initial, final = 0.0792171 1.62567e-11 Final line search alpha, max atom move = 1 1.62567e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.138 | 11.138 | 11.138 | 0.0 | 88.60 Neigh | 0.33181 | 0.33181 | 0.33181 | 0.0 | 2.64 Comm | 0.24146 | 0.24146 | 0.24146 | 0.0 | 1.92 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 0.02 Other | | 0.8576 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 66 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 : 1064748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064748 -185.55102 -185.55102 -5.6782312 15.335467 -15.287738 -17.082423 -185.55102 0 1064800 -185.55108 -185.55108 0.19214864 0.36225228 0.011133564 0.20306006 -185.55108 0 1064900 -185.55109 -185.55109 -0.011682741 -0.021680095 -0.0083528196 -0.0050153069 -185.55109 0 1065000 -185.55109 -185.55109 -0.032535024 -0.026798535 -0.036728158 -0.034078381 -185.55109 0 1065100 -185.55109 -185.55109 -0.00088652038 -0.0015469313 -0.0011335621 2.0932242e-05 -185.55109 0 1065200 -185.55109 -185.55109 -3.9420525e-07 8.7400171e-06 -6.3285123e-06 -3.5941205e-06 -185.55109 0 1065300 -185.55109 -185.55109 -2.7514875e-09 -2.245041e-09 -3.1074241e-09 -2.9019975e-09 -185.55109 0 1065353 -185.55109 -185.55109 -3.155578e-09 1.1083054e-08 2.2040411e-09 -2.2753829e-08 -185.55109 0 Loop time of 7.67922 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.551023408 -185.551085905 -185.551085905 Force two-norm initial, final = 0.115986 1.06115e-10 Force max component initial, final = 0.07123 9.488e-11 Final line search alpha, max atom move = 1 9.488e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0676 | 7.0676 | 7.0676 | 0.0 | 92.04 Neigh | 0.03169 | 0.03169 | 0.03169 | 0.0 | 0.41 Comm | 0.15053 | 0.15053 | 0.15053 | 0.0 | 1.96 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.02 Other | | 0.428 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 1065353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065353 -185.56768 -185.56768 -9.8104336 23.419831 -25.272202 -27.57893 -185.56768 0 1065400 -185.56784 -185.56784 0.91658124 -1.4152119 0.042879848 4.1220757 -185.56784 0 1065500 -185.56785 -185.56785 1.6440192 1.0193874 1.0606963 2.8519738 -185.56785 0 1065600 -185.56787 -185.56787 -0.29826213 -0.55707299 -0.24985857 -0.087854846 -185.56787 0 1065700 -185.56787 -185.56787 -0.018276509 -0.030069137 -0.031423957 0.0066635684 -185.56787 0 1065800 -185.56787 -185.56787 -0.02140612 0.0064257988 -0.03754744 -0.033096719 -185.56787 0 1065900 -185.56787 -185.56787 -0.057388984 -0.066787913 -0.073140097 -0.032238943 -185.56787 0 1066000 -185.56787 -185.56787 0.0026020531 0.032546249 -0.010494409 -0.014245681 -185.56787 0 1066100 -185.56787 -185.56787 -0.0041335535 0.00093352945 -0.00058153415 -0.012752656 -185.56787 0 1066200 -185.56787 -185.56787 -0.021944497 -0.0066634375 -0.0053824007 -0.053787653 -185.56787 0 1066300 -185.56787 -185.56787 -0.0046699173 -0.0022163494 -0.0036498516 -0.0081435508 -185.56787 0 1066400 -185.56787 -185.56787 -0.012005621 -0.011152724 -0.0089923648 -0.015871775 -185.56787 0 1066500 -185.56787 -185.56787 -8.1050168e-06 -0.00018776357 6.3369836e-05 0.00010007868 -185.56787 0 1066600 -185.56787 -185.56787 -4.845682e-08 -1.6002906e-06 -1.3572496e-06 2.8121697e-06 -185.56787 0 1066686 -185.56787 -185.56787 -1.1443333e-08 -1.7362943e-07 7.811994e-08 6.1179486e-08 -185.56787 0 Loop time of 17.9794 on 1 procs for 1333 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.567681915 -185.567872395 -185.567872395 Force two-norm initial, final = 0.185514 1.49914e-09 Force max component initial, final = 0.114993 7.2377e-10 Final line search alpha, max atom move = 1 7.2377e-10 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.258 | 15.258 | 15.258 | 0.0 | 84.86 Neigh | 1.1237 | 1.1237 | 1.1237 | 0.0 | 6.25 Comm | 0.35438 | 0.35438 | 0.35438 | 0.0 | 1.97 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.018951 | 0.018951 | 0.018951 | 0.0 | 0.11 Other | | 1.224 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 263 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066686 -185.58936 -185.58936 6.6183709 56.842651 -30.963269 -6.0242689 -185.58936 0 1066700 -185.58952 -185.58952 -7.003756 -11.324494 -4.8088326 -4.8779412 -185.58952 0 1066800 -185.58955 -185.58955 0.084282626 0.10678428 -0.018584066 0.16464767 -185.58955 0 1066900 -185.58955 -185.58955 0.21197773 0.21952819 -0.054860939 0.47126592 -185.58955 0 1067000 -185.58955 -185.58955 0.13735024 0.16926893 0.14313006 0.099651745 -185.58955 0 1067100 -185.58955 -185.58955 -0.015979551 0.0040008786 -0.50351038 0.45157085 -185.58955 0 1067200 -185.58955 -185.58955 0.029026887 -0.066125797 0.033258972 0.11994749 -185.58955 0 1067300 -185.58955 -185.58955 0.023825685 0.11455098 0.0013658256 -0.044439748 -185.58955 0 1067400 -185.58955 -185.58955 -0.026592953 -0.35781156 0.18951089 0.088521814 -185.58955 0 1067500 -185.58955 -185.58955 -0.0076602034 -0.073169064 0.015833593 0.034354861 -185.58955 0 1067600 -185.58955 -185.58955 -0.00058675538 -0.0018468601 -0.011945416 0.01203201 -185.58955 0 1067699 -185.58955 -185.58955 3.2973902e-07 3.7521065e-05 1.7103837e-05 -5.3635685e-05 -185.58955 0 Loop time of 12.8706 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 = -185.589356719 -185.589550115 -185.589550115 Force two-norm initial, final = 0.27224 4.83271e-07 Force max component initial, final = 0.236978 2.23627e-07 Final line search alpha, max atom move = 1 2.23627e-07 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.64 | 11.64 | 11.64 | 0.0 | 90.44 Neigh | 0.049185 | 0.049185 | 0.049185 | 0.0 | 0.38 Comm | 0.25392 | 0.25392 | 0.25392 | 0.0 | 1.97 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 0.02 Other | | 0.9249 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 1067699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067699 -185.61257 -185.61257 -1.9720397 56.169818 -38.725705 -23.360232 -185.61257 0 1067700 -185.61264 -185.61264 2.3821843 1.5461403 -3.5656569 9.1660696 -185.61264 0 1067800 -185.61282 -185.61282 0.5781503 -0.20167576 1.0198706 0.91625605 -185.61282 0 1067900 -185.61282 -185.61282 -0.087686187 -0.046543157 0.33300641 -0.54952182 -185.61282 0 1068000 -185.61282 -185.61282 0.029032387 0.065611291 0.018047341 0.0034385285 -185.61282 0 1068100 -185.61282 -185.61282 0.00045302984 0.0070008125 -0.016211445 0.010569722 -185.61282 0 1068120 -185.61282 -185.61282 1.16369e-05 0.00038666482 -0.00051393763 0.00016218351 -185.61282 0 Loop time of 5.47334 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.612569529 -185.612822781 -185.612822781 Force two-norm initial, final = 0.302088 3.15292e-06 Force max component initial, final = 0.234185 2.14321e-06 Final line search alpha, max atom move = 1 2.14321e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8143 | 4.8143 | 4.8143 | 0.0 | 87.96 Neigh | 0.09405 | 0.09405 | 0.09405 | 0.0 | 1.72 Comm | 0.18352 | 0.18352 | 0.18352 | 0.0 | 3.35 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.02 Other | | 0.3805 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 Neighbor list builds = 43 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 : 1068120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068120 -185.63456 -185.63456 -1.4966793 62.377489 -45.120892 -21.746636 -185.63456 0 1068200 -185.63481 -185.63481 -0.33960035 1.7487458 0.41901902 -3.1865659 -185.63481 0 1068300 -185.63481 -185.63481 -0.19567177 -0.19734012 -0.24891775 -0.14075744 -185.63481 0 1068400 -185.63481 -185.63481 0.049882332 -0.25227401 -0.1722311 0.5741521 -185.63481 0 1068500 -185.63481 -185.63481 -0.059379517 -0.20094873 0.00044981534 0.022360362 -185.63481 0 1068600 -185.63481 -185.63481 -0.0053336541 0.031229985 -0.020845009 -0.026385939 -185.63481 0 1068645 -185.63481 -185.63481 9.761725e-05 8.7737262e-05 4.5400951e-05 0.00015971354 -185.63481 0 Loop time of 6.8296 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.634562097 -185.634809782 -185.634809782 Force two-norm initial, final = 0.334668 1.18625e-06 Force max component initial, final = 0.260061 6.65924e-07 Final line search alpha, max atom move = 1 6.65924e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1235 | 6.1235 | 6.1235 | 0.0 | 89.66 Neigh | 0.15249 | 0.15249 | 0.15249 | 0.0 | 2.23 Comm | 0.14822 | 0.14822 | 0.14822 | 0.0 | 2.17 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.32 Other | | 0.3837 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 1068645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068645 -185.65162 -185.65162 -5.8228443 60.616755 -50.387822 -27.697466 -185.65162 0 1068700 -185.65183 -185.65183 -0.45178611 0.32332798 0.31937354 -1.9980599 -185.65183 0 1068800 -185.65184 -185.65184 -0.49347739 -0.63509275 -0.3595725 -0.48576693 -185.65184 0 1068900 -185.65184 -185.65184 0.084845448 0.01325685 0.13759862 0.10368087 -185.65184 0 1069000 -185.65184 -185.65184 0.052125396 0.063253348 0.050848368 0.042274472 -185.65184 0 1069100 -185.65184 -185.65184 -0.0017177996 0.0039311089 -0.0091154176 3.0909944e-05 -185.65184 0 1069200 -185.65184 -185.65184 0.0006108881 0.00070346451 0.00033354596 0.00079565382 -185.65184 0 1069300 -185.65184 -185.65184 -2.0904447e-05 -3.4722019e-05 -3.36499e-05 5.6585791e-06 -185.65184 0 1069351 -185.65184 -185.65184 -6.0547795e-10 1.5965294e-08 -4.8411313e-08 3.0629585e-08 -185.65184 0 Loop time of 9.28746 on 1 procs for 706 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.651622439 -185.651842448 -185.651842448 Force two-norm initial, final = 0.349053 2.62619e-09 Force max component initial, final = 0.252717 5.69207e-10 Final line search alpha, max atom move = 0.5 2.84604e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1386 | 8.1386 | 8.1386 | 0.0 | 87.63 Neigh | 0.27111 | 0.27111 | 0.27111 | 0.0 | 2.92 Comm | 0.22493 | 0.22493 | 0.22493 | 0.0 | 2.42 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.02 Other | | 0.6511 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 78 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 : 1069351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069351 -185.65998 -185.65998 -2.7675778 58.724761 -53.518151 -13.509343 -185.65998 0 1069400 -185.6601 -185.6601 0.018755623 0.097543347 0.18080238 -0.22207886 -185.6601 0 1069500 -185.66011 -185.66011 -0.24510485 -0.27851688 -0.097152873 -0.35964478 -185.66011 0 1069600 -185.66011 -185.66011 0.01399012 0.021333062 0.013016836 0.0076204604 -185.66011 0 1069700 -185.66011 -185.66011 0.0043494987 -0.05840334 0.027585646 0.04386619 -185.66011 0 1069800 -185.66011 -185.66011 0.002014179 0.0021979901 0.001824175 0.0020203719 -185.66011 0 1069900 -185.66011 -185.66011 6.7280632e-05 -5.8396726e-05 0.0001285715 0.00013166713 -185.66011 0 1069988 -185.66011 -185.66011 3.6162482e-07 2.1995977e-07 8.3031146e-08 7.8188355e-07 -185.66011 0 Loop time of 8.07228 on 1 procs for 637 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 = -185.659983013 -185.660105301 -185.660105301 Force two-norm initial, final = 0.336189 3.9424e-09 Force max component initial, final = 0.244817 3.25969e-09 Final line search alpha, max atom move = 1 3.25969e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1353 | 7.1353 | 7.1353 | 0.0 | 88.39 Neigh | 0.1788 | 0.1788 | 0.1788 | 0.0 | 2.22 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 1.94 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.02 Other | | 0.6002 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 1069988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069988 -185.65619 -185.65619 1.3669428 52.333131 -54.624802 6.3924993 -185.65619 0 1070000 -185.65628 -185.65628 0.039061815 0.0062463455 -0.26972089 0.38065999 -185.65628 0 1070100 -185.65628 -185.65628 -0.034988396 -0.19425347 0.45375295 -0.36446466 -185.65628 0 1070200 -185.65628 -185.65628 0.042360214 0.1864536 -0.12816771 0.068794753 -185.65628 0 1070300 -185.65628 -185.65628 0.02240255 0.027673217 -0.018252604 0.057787038 -185.65628 0 1070400 -185.65628 -185.65628 -0.042663386 -0.045058589 -0.048018446 -0.034913124 -185.65628 0 1070500 -185.65628 -185.65628 4.8443384e-07 0.00021869792 -0.00016791343 -4.9331189e-05 -185.65628 0 1070600 -185.65628 -185.65628 -2.6893271e-05 -3.3131577e-05 -2.0946391e-05 -2.6601847e-05 -185.65628 0 1070613 -185.65628 -185.65628 -4.6170937e-07 -9.5351506e-07 -1.9981414e-07 -2.317989e-07 -185.65628 0 Loop time of 7.93537 on 1 procs for 625 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 = -185.656189471 -185.656280818 -185.656280818 Force two-norm initial, final = 0.316571 1.13607e-08 Force max component initial, final = 0.227719 3.97371e-09 Final line search alpha, max atom move = 1 3.97371e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2122 | 7.2122 | 7.2122 | 0.0 | 90.89 Neigh | 0.006108 | 0.006108 | 0.006108 | 0.0 | 0.08 Comm | 0.19135 | 0.19135 | 0.19135 | 0.0 | 2.41 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.02 Other | | 0.5241 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 1070613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070613 -185.63766 -185.63766 6.3445984 41.722059 -53.599322 30.911059 -185.63766 0 1070700 -185.63789 -185.63789 0.011822159 0.47997977 0.27969054 -0.72420383 -185.63789 0 1070800 -185.63789 -185.63789 0.037437548 -0.12675551 0.39987703 -0.16080887 -185.63789 0 1070900 -185.63789 -185.63789 0.091471387 0.0063697656 0.14078377 0.12726063 -185.63789 0 1071000 -185.63789 -185.63789 -0.00021824968 -0.0050606653 0.0042478393 0.00015807696 -185.63789 0 1071074 -185.63789 -185.63789 1.3843973e-06 -6.6322337e-06 -7.9849959e-06 1.8770421e-05 -185.63789 0 Loop time of 6.23572 on 1 procs for 461 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.637656026 -185.637893672 -185.637893672 Force two-norm initial, final = 0.312186 2.35044e-07 Force max component initial, final = 0.223447 7.82446e-08 Final line search alpha, max atom move = 0.5 3.91223e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2482 | 5.2482 | 5.2482 | 0.0 | 84.16 Neigh | 0.39086 | 0.39086 | 0.39086 | 0.0 | 6.27 Comm | 0.086224 | 0.086224 | 0.086224 | 0.0 | 1.38 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.02 Other | | 0.5093 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 80 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 : 1071074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071074 -185.6032 -185.6032 11.763725 27.758561 -50.563677 58.096292 -185.6032 0 1071100 -185.60377 -185.60377 -0.91067642 -1.160748 -1.7037002 0.13241887 -185.60377 0 1071200 -185.60382 -185.60382 -0.88567616 -0.63552321 -0.79252734 -1.2289779 -185.60382 0 1071300 -185.60383 -185.60383 -1.5316709 -0.92895114 -1.0707907 -2.5952708 -185.60383 0 1071400 -185.60383 -185.60383 -0.073126738 0.18076636 0.22997677 -0.63012335 -185.60383 0 1071500 -185.60383 -185.60383 0.0086355931 0.26609622 -0.12356225 -0.11662719 -185.60383 0 1071600 -185.60383 -185.60383 0.0043793309 -0.035910383 0.0075612322 0.041487144 -185.60383 0 1071700 -185.60383 -185.60383 0.0052496011 0.010681963 -0.0013013498 0.0063681899 -185.60383 0 1071780 -185.60383 -185.60383 -2.6373196e-08 -7.0943609e-07 -2.4170174e-07 8.7201824e-07 -185.60383 0 Loop time of 10.0306 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.603200041 -185.603834977 -185.603834977 Force two-norm initial, final = 0.34464 3.02033e-07 Force max component initial, final = 0.242207 7.05409e-08 Final line search alpha, max atom move = 0.5 3.52705e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8965 | 7.8965 | 7.8965 | 0.0 | 78.72 Neigh | 1.147 | 1.147 | 1.147 | 0.0 | 11.44 Comm | 0.37487 | 0.37487 | 0.37487 | 0.0 | 3.74 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.01 Other | | 0.6105 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 250 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071780 -185.55352 -185.55352 10.927675 9.581471 -48.071012 71.272566 -185.55352 0 1071800 -185.55448 -185.55448 1.300707 -13.134265 -3.4509441 20.48733 -185.55448 0 1071900 -185.55462 -185.55462 -0.50262212 -0.98296696 -0.81569361 0.2907942 -185.55462 0 1072000 -185.55464 -185.55464 0.58014858 0.65549119 1.5916926 -0.50673808 -185.55464 0 1072100 -185.55464 -185.55464 -0.075364464 -0.2435029 0.24258886 -0.22517935 -185.55464 0 1072200 -185.55464 -185.55464 -0.13355203 -0.10477612 -0.18382185 -0.11205811 -185.55464 0 1072300 -185.55464 -185.55464 -0.037961066 0.023147879 0.0042569044 -0.14128798 -185.55464 0 1072400 -185.55464 -185.55464 -0.054349456 -0.0078147095 0.00012219939 -0.15535586 -185.55464 0 1072500 -185.55464 -185.55464 -0.033842728 -0.0099139238 -0.041694809 -0.049919451 -185.55464 0 1072600 -185.55464 -185.55464 -0.0023654833 -0.026048893 -0.027861602 0.046814045 -185.55464 0 1072700 -185.55464 -185.55464 -0.0004264613 -0.0051031374 0.0035796992 0.0002440543 -185.55464 0 1072800 -185.55464 -185.55464 -4.0508718e-06 -3.9873463e-05 -3.0361147e-05 5.8081995e-05 -185.55464 0 1072900 -185.55464 -185.55464 -4.5852258e-07 2.0570907e-06 -3.1127145e-06 -3.1994398e-07 -185.55464 0 1072976 -185.55464 -185.55464 -6.4762923e-10 3.8501572e-10 1.2656285e-09 -3.593532e-09 -185.55464 0 Loop time of 15.8625 on 1 procs for 1196 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 = -185.553520832 -185.554638005 -185.554638005 Force two-norm initial, final = 0.36705 1.76579e-11 Force max component initial, final = 0.297168 1.49801e-11 Final line search alpha, max atom move = 1 1.49801e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.47 | 13.47 | 13.47 | 0.0 | 84.92 Neigh | 0.89275 | 0.89275 | 0.89275 | 0.0 | 5.63 Comm | 0.47635 | 0.47635 | 0.47635 | 0.0 | 3.00 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.02285 | 0.02285 | 0.02285 | 0.0 | 0.14 Other | | 0.9998 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 179 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 : 1072976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072976 -185.49057 -185.49057 19.678337 -4.9805409 -41.005509 105.02106 -185.49057 0 1073000 -185.49225 -185.49225 -5.1551264 3.311569 -1.7098925 -17.067056 -185.49225 0 1073100 -185.49248 -185.49248 0.64352527 2.6056665 2.2944386 -2.9695293 -185.49248 0 1073200 -185.4925 -185.4925 -0.032126 -0.080149108 -0.030877902 0.01464901 -185.4925 0 1073300 -185.4925 -185.4925 -0.014843116 -0.022848852 -0.047570575 0.025890078 -185.4925 0 1073400 -185.4925 -185.4925 0.055320305 0.082122125 -0.00078025719 0.084619046 -185.4925 0 1073500 -185.4925 -185.4925 0.00020271556 0.0011932906 0.00014655342 -0.00073169729 -185.4925 0 1073600 -185.4925 -185.4925 7.8227684e-06 7.1732957e-06 5.9414503e-06 1.0353559e-05 -185.4925 0 1073700 -185.4925 -185.4925 6.8618963e-09 -1.7573214e-09 2.0501671e-08 1.8413397e-09 -185.4925 0 1073800 -185.4925 -185.4925 -4.2517404e-08 1.2328019e-08 -7.6176119e-09 -1.3226262e-07 -185.4925 0 1073866 -185.4925 -185.4925 3.9291289e-09 7.2265374e-09 -1.180041e-09 5.7408901e-09 -185.4925 0 Loop time of 11.6954 on 1 procs for 890 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 = -185.490571352 -185.492502351 -185.492502351 Force two-norm initial, final = 0.478926 3.92232e-11 Force max component initial, final = 0.437931 3.01415e-11 Final line search alpha, max atom move = 1 3.01415e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9318 | 9.9318 | 9.9318 | 0.0 | 84.92 Neigh | 0.67024 | 0.67024 | 0.67024 | 0.0 | 5.73 Comm | 0.3402 | 0.3402 | 0.3402 | 0.0 | 2.91 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.001744 | 0.001744 | 0.001744 | 0.0 | 0.01 Other | | 0.7511 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 139 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073866 -185.41789 -185.41789 23.422762 -16.749994 -33.768668 120.78695 -185.41789 0 1073900 -185.42037 -185.42037 -1.1226456 -4.1805561 1.1645494 -0.35193009 -185.42037 0 1074000 -185.42056 -185.42056 0.30166499 -1.3043933 -0.95699159 3.1663799 -185.42056 0 1074100 -185.42057 -185.42057 0.072053104 0.59073843 -0.17160377 -0.20297535 -185.42057 0 1074200 -185.42057 -185.42057 0.0032230831 0.0059183142 -0.011311884 0.01506282 -185.42057 0 1074294 -185.42057 -185.42057 -9.9827447e-07 -3.2360722e-06 -5.9262567e-06 6.1675055e-06 -185.42057 0 Loop time of 5.87992 on 1 procs for 428 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.417887437 -185.420571477 -185.420571477 Force two-norm initial, final = 0.537729 1.6594e-07 Force max component initial, final = 0.503762 3.22176e-08 Final line search alpha, max atom move = 0.5 1.61088e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8212 | 4.8212 | 4.8212 | 0.0 | 81.99 Neigh | 0.46406 | 0.46406 | 0.46406 | 0.0 | 7.89 Comm | 0.27773 | 0.27773 | 0.27773 | 0.0 | 4.72 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.02 Other | | 0.3158 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 119 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 : 1074294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074294 -185.33989 -185.33989 25.637824 -25.872785 -26.921656 129.70791 -185.33989 0 1074300 -185.34186 -185.34186 4.7606527 8.8964874 5.4668153 -0.081344655 -185.34186 0 1074400 -185.34286 -185.34286 5.9330787 1.0891158 7.3621809 9.3479393 -185.34286 0 1074500 -185.34293 -185.34293 -2.5401121 -4.7895596 -4.2613754 1.4305987 -185.34293 0 1074600 -185.34303 -185.34303 -0.9126165 -1.732944 -2.0235658 1.0186603 -185.34303 0 1074700 -185.34304 -185.34304 -0.77503805 0.38799522 -0.073588639 -2.6395207 -185.34304 0 1074800 -185.34304 -185.34304 -0.078259066 -0.16319938 0.1482167 -0.21979452 -185.34304 0 1074900 -185.34304 -185.34304 0.0064522114 0.011719955 0.016669597 -0.0090329183 -185.34304 0 1075000 -185.34304 -185.34304 0.0021958744 -0.00045645439 0.001741514 0.0053025637 -185.34304 0 1075076 -185.34304 -185.34304 0.0048534441 0.0073960327 0.0057561436 0.001408156 -185.34304 0 Loop time of 12.033 on 1 procs for 782 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 = -185.339887443 -185.343040695 -185.343040695 Force two-norm initial, final = 0.574297 4.8035e-05 Force max component initial, final = 0.541103 3.08705e-05 Final line search alpha, max atom move = 1 3.08705e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1042 | 9.1042 | 9.1042 | 0.0 | 75.66 Neigh | 1.7607 | 1.7607 | 1.7607 | 0.0 | 14.63 Comm | 0.4579 | 0.4579 | 0.4579 | 0.0 | 3.81 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.022057 | 0.022057 | 0.022057 | 0.0 | 0.18 Other | | 0.688 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 462 Dangerous builds = 348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075076 -185.26088 -185.26088 24.280599 -38.24555 -23.193939 134.28129 -185.26088 0 1075100 -185.26373 -185.26373 4.3109969 10.504264 -5.5656686 7.9943956 -185.26373 0 1075200 -185.26417 -185.26417 -2.9607067 -5.9533002 -4.1570682 1.2282484 -185.26417 0 1075300 -185.26419 -185.26419 -1.0132869 -1.7982552 -2.2175397 0.97593416 -185.26419 0 1075400 -185.2642 -185.2642 -0.72460609 -1.5126184 -1.3224811 0.66128122 -185.2642 0 1075500 -185.2642 -185.2642 -0.74507756 -0.34998998 -0.83580134 -1.0494413 -185.2642 0 1075600 -185.2642 -185.2642 0.041733902 -0.067861444 -0.0014210791 0.19448423 -185.2642 0 1075700 -185.2642 -185.2642 -0.03626122 -0.014714779 -0.033693081 -0.060375801 -185.2642 0 1075738 -185.2642 -185.2642 -0.0022281964 -0.0010789146 0.00029123609 -0.0058969106 -185.2642 0 Loop time of 10.2273 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.260884658 -185.264204078 -185.264204078 Force two-norm initial, final = 0.601852 3.67412e-05 Force max component initial, final = 0.560377 2.46037e-05 Final line search alpha, max atom move = 1 2.46037e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7059 | 7.7059 | 7.7059 | 0.0 | 75.35 Neigh | 1.5791 | 1.5791 | 1.5791 | 0.0 | 15.44 Comm | 0.28127 | 0.28127 | 0.28127 | 0.0 | 2.75 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.042229 | 0.042229 | 0.042229 | 0.0 | 0.41 Other | | 0.6186 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 395 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075738 -185.18488 -185.18488 29.458777 -39.476126 -16.952377 144.80484 -185.18488 0 1075800 -185.18795 -185.18795 -0.13327841 0.18533825 -1.7884332 1.2032598 -185.18795 0 1075900 -185.1881 -185.1881 0.87777057 -0.17011435 -0.27172806 3.0751541 -185.1881 0 1076000 -185.18813 -185.18813 -0.44535022 -0.14654853 -0.64737725 -0.54212489 -185.18813 0 1076100 -185.18813 -185.18813 -0.066050932 -0.11945654 -0.01365849 -0.065037766 -185.18813 0 1076200 -185.18813 -185.18813 -0.012159894 0.018232727 0.019497142 -0.074209552 -185.18813 0 1076300 -185.18813 -185.18813 -0.003077385 -0.0083196633 -0.012339078 0.011426586 -185.18813 0 1076324 -185.18813 -185.18813 -0.0026188825 -0.0026608417 -0.0036943105 -0.0015014952 -185.18813 0 Loop time of 8.64863 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.184877259 -185.188129081 -185.188129081 Force two-norm initial, final = 0.640932 2.00695e-05 Force max component initial, final = 0.604535 1.54288e-05 Final line search alpha, max atom move = 1 1.54288e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7222 | 6.7222 | 6.7222 | 0.0 | 77.73 Neigh | 1.1526 | 1.1526 | 1.1526 | 0.0 | 13.33 Comm | 0.19131 | 0.19131 | 0.19131 | 0.0 | 2.21 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.01 Other | | 0.5811 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 272 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076324 -185.19429 -185.19429 -12.276995 -2.9942396 -1.970086 -31.86666 -185.19429 0 1076400 -185.19437 -185.19437 -0.079532459 -0.49470859 -0.10956417 0.36567538 -185.19437 0 1076500 -185.19437 -185.19437 -0.016328305 -0.071887041 0.24002758 -0.21712546 -185.19437 0 1076600 -185.19437 -185.19437 0.2000079 0.16084278 0.30097115 0.13820976 -185.19437 0 1076700 -185.19437 -185.19437 0.16008366 0.31080639 0.17698258 -0.007538007 -185.19437 0 1076800 -185.19437 -185.19437 0.18471775 0.062491988 0.27674404 0.21491721 -185.19437 0 1076900 -185.19437 -185.19437 0.069531971 0.075276946 0.091454717 0.041864251 -185.19437 0 1077000 -185.19437 -185.19437 0.008894184 0.025933823 0.033178869 -0.03243014 -185.19437 0 1077100 -185.19437 -185.19437 -0.0011435564 -0.0011315732 -0.0020273804 -0.00027171559 -185.19437 0 1077200 -185.19437 -185.19437 -1.7402055e-05 -4.1907841e-05 -5.7730521e-05 4.7432197e-05 -185.19437 0 1077300 -185.19437 -185.19437 6.6527009e-06 -3.7093008e-06 -1.0286009e-05 3.3953412e-05 -185.19437 0 1077386 -185.19437 -185.19437 5.9792224e-10 3.5937193e-07 -3.6252177e-07 4.9436021e-09 -185.19437 0 Loop time of 13.5445 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.194287319 -185.194374546 -185.194374546 Force two-norm initial, final = 0.134425 6.63906e-09 Force max component initial, final = 0.133091 1.54562e-09 Final line search alpha, max atom move = 0.5 7.7281e-10 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.158 | 12.158 | 12.158 | 0.0 | 89.76 Neigh | 0.2263 | 0.2263 | 0.2263 | 0.0 | 1.67 Comm | 0.34383 | 0.34383 | 0.34383 | 0.0 | 2.54 Output | 0.020808 | 0.020808 | 0.020808 | 0.0 | 0.15 Modify | 0.0021722 | 0.0021722 | 0.0021722 | 0.0 | 0.02 Other | | 0.7936 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 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 : 1077386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077386 -185.12083 -185.12083 33.668462 -39.527654 -14.353087 154.88613 -185.12083 0 1077400 -185.12307 -185.12307 -6.7698928 -6.5269294 -11.255016 -2.5277328 -185.12307 0 1077500 -185.12379 -185.12379 -3.8824289 -4.3908458 -5.059226 -2.197215 -185.12379 0 1077600 -185.12383 -185.12383 -0.058487573 -0.4732009 -0.26210516 0.55984334 -185.12383 0 1077700 -185.12384 -185.12384 -0.55212386 -0.041983236 -0.48952161 -1.1248667 -185.12384 0 1077800 -185.12384 -185.12384 -0.23460869 -0.33744602 -0.27192849 -0.094451572 -185.12384 0 1077900 -185.12384 -185.12384 0.011867055 0.027378257 0.016847596 -0.0086246895 -185.12384 0 1078000 -185.12384 -185.12384 0.027858482 0.059110548 -0.020107609 0.044572507 -185.12384 0 1078100 -185.12384 -185.12384 0.025059739 0.081210767 0.010144822 -0.016176371 -185.12384 0 1078200 -185.12384 -185.12384 -0.0039020849 0.001626511 -0.007607563 -0.0057252027 -185.12384 0 1078300 -185.12384 -185.12384 -9.5512313e-05 -0.00014707774 -6.8456349e-05 -7.1002846e-05 -185.12384 0 1078400 -185.12384 -185.12384 -4.7258599e-06 -1.952158e-05 2.7984211e-05 -2.264021e-05 -185.12384 0 1078500 -185.12384 -185.12384 -2.1317592e-07 -1.2839178e-07 -3.3486276e-07 -1.7627323e-07 -185.12384 0 1078600 -185.12384 -185.12384 1.0011178e-09 -9.0479572e-10 -1.1232464e-08 1.5140614e-08 -185.12384 0 1078608 -185.12384 -185.12384 -5.4167946e-10 2.1254481e-10 -2.8533453e-10 -1.5522487e-09 -185.12384 0 Loop time of 16.589 on 1 procs for 1222 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.120832544 -185.12383724 -185.12383724 Force two-norm initial, final = 0.678908 1.01941e-11 Force max component initial, final = 0.646809 6.48104e-12 Final line search alpha, max atom move = 1 6.48104e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.769 | 13.769 | 13.769 | 0.0 | 83.00 Neigh | 1.1957 | 1.1957 | 1.1957 | 0.0 | 7.21 Comm | 0.57117 | 0.57117 | 0.57117 | 0.0 | 3.44 Output | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.00 Modify | 0.022885 | 0.022885 | 0.022885 | 0.0 | 0.14 Other | | 1.029 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 281 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078608 -185.05778 -185.05778 19.069632 -52.5906 -10.127716 119.92721 -185.05778 0 1078700 -185.05976 -185.05976 2.9008067 3.0339662 3.0561103 2.6123436 -185.05976 0 1078800 -185.05986 -185.05986 2.2906396 1.179489 1.1462594 4.5461703 -185.05986 0 1078900 -185.05988 -185.05988 0.98464233 0.65128535 0.67462878 1.6280129 -185.05988 0 1079000 -185.05989 -185.05989 -0.044220795 0.02798179 0.00069819674 -0.16134237 -185.05989 0 1079100 -185.05989 -185.05989 0.0016296175 0.019229987 -0.0056870714 -0.0086540629 -185.05989 0 1079200 -185.05989 -185.05989 0.0035032179 0.054183461 -0.031667861 -0.012005946 -185.05989 0 1079300 -185.05989 -185.05989 0.00042845408 0.0011870696 -0.0006199478 0.00071824044 -185.05989 0 1079380 -185.05989 -185.05989 -1.5383235e-08 1.3150014e-07 1.3636458e-07 -3.1401442e-07 -185.05989 0 Loop time of 11.7642 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.057781865 -185.05988573 -185.05988573 Force two-norm initial, final = 0.556886 8.48717e-09 Force max component initial, final = 0.500988 1.95364e-09 Final line search alpha, max atom move = 0.5 9.76822e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9487 | 8.9487 | 8.9487 | 0.0 | 76.07 Neigh | 1.9317 | 1.9317 | 1.9317 | 0.0 | 16.42 Comm | 0.37862 | 0.37862 | 0.37862 | 0.0 | 3.22 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0015996 | 0.0015996 | 0.0015996 | 0.0 | 0.01 Other | | 0.5033 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 438 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079380 -185.00254 -185.00254 12.159231 -55.935251 -7.6232506 100.0362 -185.00254 0 1079400 -185.00383 -185.00383 -0.60193865 1.8222373 0.69219782 -4.3202511 -185.00383 0 1079500 -185.00404 -185.00404 3.287766 -0.21095041 3.8894789 6.1847696 -185.00404 0 1079600 -185.00405 -185.00405 -0.082293006 0.062547383 -0.018613315 -0.29081308 -185.00405 0 1079700 -185.00405 -185.00405 0.0022349483 -0.032495928 0.10677999 -0.067579214 -185.00405 0 1079800 -185.00405 -185.00405 0.0014329429 -0.0015095911 0.0027546444 0.0030537753 -185.00405 0 1079900 -185.00405 -185.00405 0.0029238994 0.0051317323 0.0036014375 3.8528343e-05 -185.00405 0 1080000 -185.00405 -185.00405 0.00010937354 0.0001686699 7.1736749e-05 8.7713983e-05 -185.00405 0 1080057 -185.00405 -185.00405 -2.7509945e-05 -8.3838605e-06 -1.5422112e-05 -5.8723861e-05 -185.00405 0 Loop time of 9.20386 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.002536554 -185.004048013 -185.004048013 Force two-norm initial, final = 0.486874 2.58556e-07 Force max component initial, final = 0.417984 2.45324e-07 Final line search alpha, max atom move = 1 2.45324e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.787 | 7.787 | 7.787 | 0.0 | 84.61 Neigh | 0.79183 | 0.79183 | 0.79183 | 0.0 | 8.60 Comm | 0.17964 | 0.17964 | 0.17964 | 0.0 | 1.95 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.02 Other | | 0.4437 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 157 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 : 1080057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080057 -184.95676 -184.95676 10.773336 -45.221659 -7.7789462 85.320614 -184.95676 0 1080100 -184.95771 -184.95771 -7.0729516 -8.7340066 -13.875714 1.3908654 -184.95771 0 1080200 -184.9578 -184.9578 0.081835683 -0.34925972 -0.15810933 0.75287609 -184.9578 0 1080300 -184.95781 -184.95781 -0.015925747 -0.0055415285 -0.010111399 -0.032124315 -184.95781 0 1080400 -184.95781 -184.95781 0.03276249 0.021362369 0.066129947 0.010795154 -184.95781 0 1080500 -184.95781 -184.95781 0.0045269841 0.0030311004 0.0049369096 0.0056129423 -184.95781 0 1080564 -184.95781 -184.95781 -6.4918071e-07 6.0279699e-05 5.056131e-05 -0.00011278855 -184.95781 0 Loop time of 7.16103 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.956763098 -184.95781106 -184.95781106 Force two-norm initial, final = 0.410458 1.18433e-06 Force max component initial, final = 0.356552 4.71273e-07 Final line search alpha, max atom move = 1 4.71273e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5922 | 5.5922 | 5.5922 | 0.0 | 78.09 Neigh | 0.82722 | 0.82722 | 0.82722 | 0.0 | 11.55 Comm | 0.2329 | 0.2329 | 0.2329 | 0.0 | 3.25 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.01 Other | | 0.5075 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 170 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 : 1080564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080564 -184.9214 -184.9214 7.0675721 -30.774311 -7.2629361 59.239963 -184.9214 0 1080600 -184.92197 -184.92197 0.22893122 -2.3837555 0.67945654 2.3910926 -184.92197 0 1080700 -184.92203 -184.92203 0.023967033 0.30087501 0.43755517 -0.66652908 -184.92203 0 1080800 -184.92203 -184.92203 0.34030802 0.4938771 0.091309922 0.43573704 -184.92203 0 1080900 -184.92203 -184.92203 0.013556465 0.046474877 0.14048167 -0.14628715 -184.92203 0 1081000 -184.92203 -184.92203 -0.028283882 -0.034312797 0.04095479 -0.09149364 -184.92203 0 1081100 -184.92203 -184.92203 0.0018378684 -0.00073087177 0.00070652598 0.0055379511 -184.92203 0 1081179 -184.92203 -184.92203 4.7367659e-05 3.5119361e-05 0.00017003896 -6.3055342e-05 -184.92203 0 Loop time of 7.97139 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.921402734 -184.922034934 -184.922034934 Force two-norm initial, final = 0.285299 1.36206e-06 Force max component initial, final = 0.247595 7.10785e-07 Final line search alpha, max atom move = 1 7.10785e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.97 | 6.97 | 6.97 | 0.0 | 87.44 Neigh | 0.27488 | 0.27488 | 0.27488 | 0.0 | 3.45 Comm | 0.15814 | 0.15814 | 0.15814 | 0.0 | 1.98 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.02 Other | | 0.5669 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 1081179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081179 -184.89727 -184.89727 3.0028533 -24.672368 -2.8830023 36.56393 -184.89727 0 1081200 -184.8975 -184.8975 -0.80215302 -0.50993615 -1.8011229 -0.095400008 -184.8975 0 1081300 -184.89753 -184.89753 -0.37738801 -0.15474352 -0.31877447 -0.65864603 -184.89753 0 1081400 -184.89754 -184.89754 0.014986438 -0.087108066 -0.052836876 0.18490426 -184.89754 0 1081500 -184.89754 -184.89754 -0.034211597 -0.10126243 0.050354626 -0.051726987 -184.89754 0 1081600 -184.89754 -184.89754 0.13750212 0.16301938 0.19187747 0.05760951 -184.89754 0 1081700 -184.89754 -184.89754 0.0055651735 -0.017244115 0.010662857 0.023276778 -184.89754 0 1081800 -184.89754 -184.89754 -0.02242165 -0.016053688 -0.031708638 -0.019502625 -184.89754 0 1081900 -184.89754 -184.89754 -0.030352045 -0.034386928 -0.02169271 -0.034976498 -184.89754 0 1082000 -184.89754 -184.89754 -0.00027873304 4.5844679e-05 -0.00099695787 0.00011491406 -184.89754 0 1082100 -184.89754 -184.89754 -4.8074015e-07 -5.9327068e-07 -3.5088286e-07 -4.980669e-07 -184.89754 0 1082200 -184.89754 -184.89754 -6.732574e-09 -2.6876695e-08 3.3556508e-09 3.323322e-09 -184.89754 0 1082300 -184.89754 -184.89754 -2.7969313e-09 -5.426282e-09 3.010587e-09 -5.9750988e-09 -184.89754 0 1082304 -184.89754 -184.89754 -3.8921813e-09 3.0247609e-10 -6.503808e-09 -5.475212e-09 -184.89754 0 Loop time of 14.689 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.89727035 -184.897537543 -184.897537543 Force two-norm initial, final = 0.187956 3.59195e-11 Force max component initial, final = 0.152846 2.71878e-11 Final line search alpha, max atom move = 1 2.71878e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.746 | 12.746 | 12.746 | 0.0 | 86.77 Neigh | 0.77683 | 0.77683 | 0.77683 | 0.0 | 5.29 Comm | 0.26461 | 0.26461 | 0.26461 | 0.0 | 1.80 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.002239 | 0.002239 | 0.002239 | 0.0 | 0.02 Other | | 0.8993 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 124 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082304 -184.88516 -184.88516 0.50079603 -18.160145 7.0215078 12.641025 -184.88516 0 1082400 -184.88524 -184.88524 1.1021503 0.49338656 -0.26076987 3.0738342 -184.88524 0 1082500 -184.88525 -184.88525 0.094912607 -0.049286795 0.022268059 0.31175656 -184.88525 0 1082600 -184.88525 -184.88525 -0.017928926 -0.11606283 0.29345069 -0.23117463 -184.88525 0 1082700 -184.88525 -184.88525 -0.083886471 -0.001833807 -0.13970641 -0.11011919 -184.88525 0 1082800 -184.88525 -184.88525 -0.00010540402 -0.00320323 0.0016502659 0.0012367521 -184.88525 0 1082900 -184.88525 -184.88525 0.0014569588 0.00013899191 0.0019695369 0.0022623477 -184.88525 0 1083000 -184.88525 -184.88525 0.00025014686 0.00077678369 0.00010793633 -0.00013427942 -184.88525 0 1083100 -184.88525 -184.88525 -6.0958786e-05 -0.0001260977 -1.8550639e-05 -3.8228016e-05 -184.88525 0 1083200 -184.88525 -184.88525 -1.4907982e-07 5.4260299e-07 -1.7013781e-06 7.1153566e-07 -184.88525 0 1083293 -184.88525 -184.88525 -6.2833755e-07 2.5965334e-09 -1.398448e-06 -4.8916124e-07 -184.88525 0 Loop time of 12.5696 on 1 procs for 989 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.885160172 -184.885248336 -184.885248336 Force two-norm initial, final = 0.0986238 9.75496e-09 Force max component initial, final = 0.0759175 5.84599e-09 Final line search alpha, max atom move = 1 5.84599e-09 Iterations, force evaluations = 989 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.079 | 11.079 | 11.079 | 0.0 | 88.14 Neigh | 0.23907 | 0.23907 | 0.23907 | 0.0 | 1.90 Comm | 0.39527 | 0.39527 | 0.39527 | 0.0 | 3.14 Output | 0.016687 | 0.016687 | 0.016687 | 0.0 | 0.13 Modify | 0.038691 | 0.038691 | 0.038691 | 0.0 | 0.31 Other | | 0.801 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083293 -184.88527 -184.88527 -2.0035653 -0.37246649 -0.66332608 -4.9749032 -184.88527 0 1083300 -184.88527 -184.88527 -0.073621722 0.21205802 -0.073801399 -0.35912178 -184.88527 0 1083400 -184.88528 -184.88528 0.30718252 0.87871735 0.67727113 -0.63444093 -184.88528 0 1083500 -184.88528 -184.88528 0.022428545 0.063315225 -0.036664678 0.040635088 -184.88528 0 1083600 -184.88528 -184.88528 0.015309105 0.051622104 -0.056495425 0.050800635 -184.88528 0 1083700 -184.88528 -184.88528 0.027749779 -0.012224161 0.019533762 0.075939737 -184.88528 0 1083800 -184.88528 -184.88528 0.0056162499 0.0022819834 0.022931906 -0.0083651391 -184.88528 0 1083900 -184.88528 -184.88528 -0.0052582309 -0.0054048561 -0.0065174033 -0.0038524332 -184.88528 0 1084000 -184.88528 -184.88528 -1.7805569e-06 9.8037957e-07 -1.9468286e-06 -4.3752217e-06 -184.88528 0 1084100 -184.88528 -184.88528 2.1982156e-09 7.6501214e-08 -1.225543e-07 5.2647733e-08 -184.88528 0 1084116 -184.88528 -184.88528 8.6893892e-08 -6.9058718e-09 1.7201996e-07 9.5567589e-08 -184.88528 0 Loop time of 10.2895 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.885270947 -184.885277732 -184.885277732 Force two-norm initial, final = 0.021579 8.25972e-10 Force max component initial, final = 0.0207984 7.19146e-10 Final line search alpha, max atom move = 1 7.19146e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3595 | 9.3595 | 9.3595 | 0.0 | 90.96 Neigh | 0.027946 | 0.027946 | 0.027946 | 0.0 | 0.27 Comm | 0.20105 | 0.20105 | 0.20105 | 0.0 | 1.95 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.018004 | 0.018004 | 0.018004 | 0.0 | 0.17 Other | | 0.6827 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084116 -184.89789 -184.89789 -4.684967 23.153292 -14.216532 -22.991661 -184.89789 0 1084200 -184.89798 -184.89798 -1.1551918 -1.6390955 -1.6514687 -0.17501109 -184.89798 0 1084300 -184.89799 -184.89799 -0.1742744 -0.28723612 -0.20636767 -0.029219405 -184.89799 0 1084400 -184.89799 -184.89799 0.055025747 -0.034388945 0.003310062 0.19615613 -184.89799 0 1084500 -184.89799 -184.89799 0.0003231244 0.0003227607 -0.0027986481 0.0034452606 -184.89799 0 1084518 -184.89799 -184.89799 0.00015476032 -9.0660691e-05 0.0010595539 -0.00050461227 -184.89799 0 Loop time of 5.22936 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.897892926 -184.897985652 -184.897985652 Force two-norm initial, final = 0.149847 1.17744e-05 Force max component initial, final = 0.0967944 4.42981e-06 Final line search alpha, max atom move = 1 4.42981e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.594 | 4.594 | 4.594 | 0.0 | 87.85 Neigh | 0.23083 | 0.23083 | 0.23083 | 0.0 | 4.41 Comm | 0.11694 | 0.11694 | 0.11694 | 0.0 | 2.24 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.02 Other | | 0.2866 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084518 -184.9224 -184.9224 -8.9728861 21.647865 -2.918183 -45.64834 -184.9224 0 1084600 -184.9227 -184.9227 0.37880546 0.27636358 -0.53923395 1.3992868 -184.9227 0 1084700 -184.92271 -184.92271 -0.32048819 -0.24902669 -0.15366291 -0.55877495 -184.92271 0 1084800 -184.92271 -184.92271 0.092564166 0.24033111 0.31767065 -0.28030926 -184.92271 0 1084900 -184.92271 -184.92271 -0.02569171 -0.029758909 0.0070246343 -0.054340855 -184.92271 0 1085000 -184.92271 -184.92271 -0.011012318 -0.034074416 0.0034847236 -0.0024472613 -184.92271 0 1085100 -184.92271 -184.92271 -0.0039360714 -0.00068788246 -0.0056597359 -0.0054605957 -184.92271 0 1085158 -184.92271 -184.92271 -0.004038128 -0.010104529 -0.0052369987 0.0032271435 -184.92271 0 Loop time of 8.28879 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.922402889 -184.922709638 -184.922709638 Force two-norm initial, final = 0.21454 5.03567e-05 Force max component initial, final = 0.190826 4.22319e-05 Final line search alpha, max atom move = 1 4.22319e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3368 | 7.3368 | 7.3368 | 0.0 | 88.52 Neigh | 0.24938 | 0.24938 | 0.24938 | 0.0 | 3.01 Comm | 0.21544 | 0.21544 | 0.21544 | 0.0 | 2.60 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.021704 | 0.021704 | 0.021704 | 0.0 | 0.26 Other | | 0.4652 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085158 -184.95787 -184.95787 -4.6100913 33.308204 9.8796778 -57.018156 -184.95787 0 1085200 -184.95843 -184.95843 0.82689699 0.73258754 0.97003812 0.77806532 -184.95843 0 1085300 -184.95845 -184.95845 0.16016124 0.20928351 0.057037024 0.2141632 -184.95845 0 1085400 -184.95846 -184.95846 -0.074409296 0.098243689 0.11360984 -0.43508142 -184.95846 0 1085500 -184.95846 -184.95846 0.12122606 0.099946152 0.11915915 0.14457289 -184.95846 0 1085600 -184.95846 -184.95846 -0.00027378895 -0.0058131127 -0.00069934434 0.0056910902 -184.95846 0 1085700 -184.95846 -184.95846 0.00064144685 -0.00072933228 -0.012367333 0.015021006 -184.95846 0 1085800 -184.95846 -184.95846 5.4421012e-06 -5.0737464e-06 4.6611063e-06 1.6738944e-05 -184.95846 0 1085869 -184.95846 -184.95846 1.0019387e-08 -1.0630801e-06 1.4254296e-06 -3.3229137e-07 -184.95846 0 Loop time of 9.33732 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.957874124 -184.958456257 -184.958456257 Force two-norm initial, final = 0.28341 2.01294e-08 Force max component initial, final = 0.238331 5.95782e-09 Final line search alpha, max atom move = 0.5 2.97891e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1305 | 8.1305 | 8.1305 | 0.0 | 87.08 Neigh | 0.27086 | 0.27086 | 0.27086 | 0.0 | 2.90 Comm | 0.19741 | 0.19741 | 0.19741 | 0.0 | 2.11 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.02 Other | | 0.7369 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 98 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 : 1085869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085869 -185.00334 -185.00334 -13.968239 35.911119 8.672019 -86.487855 -185.00334 0 1085900 -185.00429 -185.00429 -4.5900395 10.769514 -10.065999 -14.473634 -185.00429 0 1086000 -185.00438 -185.00438 1.6818363 1.199129 0.42592252 3.4204572 -185.00438 0 1086100 -185.0044 -185.0044 1.1284955 -0.61870228 0.094751899 3.9094368 -185.0044 0 1086200 -185.00441 -185.00441 0.58597569 0.23683961 0.15854068 1.3625468 -185.00441 0 1086300 -185.00441 -185.00441 -0.02617138 -0.029744111 -0.032998022 -0.015772008 -185.00441 0 1086400 -185.00441 -185.00441 -0.030925828 0.073575071 -0.18633456 0.01998201 -185.00441 0 1086500 -185.00441 -185.00441 -0.057505852 -0.1072195 -0.027158101 -0.038139958 -185.00441 0 1086600 -185.00441 -185.00441 0.00067704822 0.0045708516 0.0056825782 -0.0082222851 -185.00441 0 1086700 -185.00441 -185.00441 0.002046058 0.0001308769 0.0012666598 0.0047406371 -185.00441 0 1086800 -185.00441 -185.00441 -0.0049024139 -0.006201214 -0.0057007336 -0.002805294 -185.00441 0 1086900 -185.00441 -185.00441 0.00026176158 0.0013169155 0.0014999803 -0.0020316111 -185.00441 0 1087000 -185.00441 -185.00441 6.3891109e-08 -1.5569498e-07 -1.481985e-07 4.955668e-07 -185.00441 0 1087004 -185.00441 -185.00441 -3.3404937e-09 2.2241935e-07 -2.3627899e-07 3.8381651e-09 -185.00441 0 Loop time of 16.5152 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.003335835 -185.004413198 -185.004413198 Force two-norm initial, final = 0.398524 3.03297e-09 Force max component initial, final = 0.361478 9.87404e-10 Final line search alpha, max atom move = 0.5 4.93702e-10 Iterations, force evaluations = 1135 2269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.991 | 12.991 | 12.991 | 0.0 | 78.66 Neigh | 2.0065 | 2.0065 | 2.0065 | 0.0 | 12.15 Comm | 0.71321 | 0.71321 | 0.71321 | 0.0 | 4.32 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.018614 | 0.018614 | 0.018614 | 0.0 | 0.11 Other | | 0.7849 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 476 Dangerous builds = 413 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087004 -185.05797 -185.05797 -14.784791 43.284084 11.59666 -99.235116 -185.05797 0 1087100 -185.05939 -185.05939 0.98524405 2.8512412 2.3376913 -2.2332003 -185.05939 0 1087200 -185.05944 -185.05944 3.0890561 3.7549429 4.0903675 1.4218581 -185.05944 0 1087300 -185.05947 -185.05947 1.602024 2.2832466 2.2007492 0.32207617 -185.05947 0 1087400 -185.05948 -185.05948 -0.011027263 -0.023356018 0.042637886 -0.052363656 -185.05948 0 1087500 -185.05948 -185.05948 -0.065002231 -0.29569074 -0.1434448 0.24412884 -185.05948 0 1087600 -185.05948 -185.05948 -0.047270072 -0.12241038 -0.12748336 0.10808353 -185.05948 0 1087700 -185.05948 -185.05948 -0.014610362 -0.00091229004 0.036649001 -0.079567796 -185.05948 0 1087800 -185.05948 -185.05948 0.096079022 0.11784644 0.12570362 0.044687006 -185.05948 0 1087900 -185.05948 -185.05948 0.00090165286 -0.016031016 0.0031408021 0.015595173 -185.05948 0 1088000 -185.05948 -185.05948 -0.01011969 -0.015832953 -0.014567134 4.1017411e-05 -185.05948 0 1088100 -185.05948 -185.05948 -0.0012394615 0.0057962825 0.0034144548 -0.012929122 -185.05948 0 1088152 -185.05948 -185.05948 -3.9152808e-06 -2.0870222e-05 7.7191327e-06 1.405247e-06 -185.05948 0 Loop time of 16.9318 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.057966941 -185.059477715 -185.059477715 Force two-norm initial, final = 0.461708 6.77586e-07 Force max component initial, final = 0.414685 1.78104e-07 Final line search alpha, max atom move = 1 1.78104e-07 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.282 | 13.282 | 13.282 | 0.0 | 78.44 Neigh | 2.0542 | 2.0542 | 2.0542 | 0.0 | 12.13 Comm | 0.52111 | 0.52111 | 0.52111 | 0.0 | 3.08 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.039073 | 0.039073 | 0.039073 | 0.0 | 0.23 Other | | 1.035 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 524 Dangerous builds = 436 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088152 -185.12047 -185.12047 -25.308396 43.749104 7.2948251 -126.96912 -185.12047 0 1088200 -185.12256 -185.12256 0.9079448 -6.1040051 3.7050165 5.122823 -185.12256 0 1088300 -185.12273 -185.12273 -2.0270326 -0.44325634 -4.4668019 -1.1710397 -185.12273 0 1088400 -185.12276 -185.12276 -0.86064582 -0.99120264 -1.2925603 -0.29817448 -185.12276 0 1088500 -185.12277 -185.12277 -0.30412447 -0.023266148 -0.23200131 -0.65710595 -185.12277 0 1088600 -185.12278 -185.12278 0.19062784 0.25319612 0.52144681 -0.20275939 -185.12278 0 1088700 -185.12278 -185.12278 0.017031187 -0.021105989 0.023158302 0.049041247 -185.12278 0 1088800 -185.12278 -185.12278 -0.0092624235 0.030375242 0.0047878619 -0.062950374 -185.12278 0 1088900 -185.12278 -185.12278 0.014411307 0.0098672377 0.011464782 0.0219019 -185.12278 0 1089000 -185.12278 -185.12278 0.0071883435 0.0066323213 0.01499393 -6.1221037e-05 -185.12278 0 1089100 -185.12278 -185.12278 0.0056810113 0.010712983 -0.0014764495 0.0078065007 -185.12278 0 1089126 -185.12278 -185.12278 0.0080591914 0.003928832 0.0091730931 0.011075649 -185.12278 0 Loop time of 13.5939 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.120470681 -185.122777207 -185.122777207 Force two-norm initial, final = 0.569364 8.53442e-05 Force max component initial, final = 0.530483 4.6281e-05 Final line search alpha, max atom move = 1 4.6281e-05 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.055 | 11.055 | 11.055 | 0.0 | 81.32 Neigh | 1.2308 | 1.2308 | 1.2308 | 0.0 | 9.05 Comm | 0.44818 | 0.44818 | 0.44818 | 0.0 | 3.30 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 0.01 Other | | 0.8579 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 283 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089126 -185.19039 -185.19039 -29.540554 39.198099 18.404269 -146.22403 -185.19039 0 1089200 -185.19316 -185.19316 -1.6611551 -1.3284427 -2.0907394 -1.5642832 -185.19316 0 1089300 -185.19329 -185.19329 -3.7858637 -2.7607853 -1.4618415 -7.1349643 -185.19329 0 1089400 -185.19331 -185.19331 0.021130582 -0.18750686 -0.11258703 0.36348564 -185.19331 0 1089500 -185.19331 -185.19331 -0.0070298491 -0.022198527 0.03157846 -0.03046948 -185.19331 0 1089600 -185.19331 -185.19331 0.16011947 0.11575314 0.16525754 0.19934774 -185.19331 0 1089700 -185.19331 -185.19331 -0.14869245 -0.1396865 -0.21177551 -0.094615335 -185.19331 0 1089800 -185.19331 -185.19331 -0.00033539707 -0.0063378813 0.043531042 -0.038199352 -185.19331 0 1089900 -185.19331 -185.19331 0.038075381 0.06223221 0.057214701 -0.0052207681 -185.19331 0 1090000 -185.19331 -185.19331 -0.0028210523 -0.00071147985 -0.0012145242 -0.0065371528 -185.19331 0 1090100 -185.19331 -185.19331 0.00057071252 0.00028756202 0.00099304754 0.00043152801 -185.19331 0 1090200 -185.19331 -185.19331 -0.00056105429 -0.00069206022 -0.00044130467 -0.00054979797 -185.19331 0 1090300 -185.19331 -185.19331 -2.7709075e-05 -5.3121645e-06 -5.3679927e-06 -7.2447067e-05 -185.19331 0 1090400 -185.19331 -185.19331 -9.6387048e-06 -7.6235873e-07 -3.0248659e-07 -2.7851269e-05 -185.19331 0 1090500 -185.19331 -185.19331 -2.7867072e-05 -1.0971483e-05 -8.0470624e-06 -6.458267e-05 -185.19331 0 1090570 -185.19331 -185.19331 -4.5617096e-06 -6.6112513e-06 -6.3261554e-06 -7.4772213e-07 -185.19331 0 Loop time of 19.5557 on 1 procs for 1444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.190385049 -185.193308241 -185.193308241 Force two-norm initial, final = 0.644855 4.51166e-08 Force max component initial, final = 0.610728 2.75968e-08 Final line search alpha, max atom move = 1 2.75968e-08 Iterations, force evaluations = 1444 2886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.281 | 16.281 | 16.281 | 0.0 | 83.26 Neigh | 1.4431 | 1.4431 | 1.4431 | 0.0 | 7.38 Comm | 0.53296 | 0.53296 | 0.53296 | 0.0 | 2.73 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.00 Modify | 0.019228 | 0.019228 | 0.019228 | 0.0 | 0.10 Other | | 1.279 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 287 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090570 -185.26588 -185.26588 -29.219714 41.513387 20.584591 -149.75712 -185.26588 0 1090600 -185.26868 -185.26868 -4.3117099 -9.7100418 8.7481624 -11.97325 -185.26868 0 1090700 -185.26907 -185.26907 0.29798971 -0.18213683 -0.33626484 1.4123708 -185.26907 0 1090800 -185.26909 -185.26909 0.1560669 0.22004834 0.22021065 0.027941694 -185.26909 0 1090900 -185.26909 -185.26909 -0.15604537 -0.20238904 -0.27309585 0.0073487829 -185.26909 0 1091000 -185.26909 -185.26909 0.054618676 0.096397801 0.14374123 -0.076283007 -185.26909 0 1091100 -185.26909 -185.26909 0.00018336243 0.0003150783 -0.00029547052 0.00053047951 -185.26909 0 1091200 -185.26909 -185.26909 9.4407042e-05 -0.00026986117 0.0002999005 0.00025318179 -185.26909 0 1091259 -185.26909 -185.26909 -6.3630231e-05 -0.00013138145 -0.00021756051 0.00015805127 -185.26909 0 Loop time of 9.36785 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.265877926 -185.269093034 -185.269093034 Force two-norm initial, final = 0.663036 1.27001e-06 Force max component initial, final = 0.625252 9.08042e-07 Final line search alpha, max atom move = 1 9.08042e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6818 | 7.6818 | 7.6818 | 0.0 | 82.00 Neigh | 0.82849 | 0.82849 | 0.82849 | 0.0 | 8.84 Comm | 0.18765 | 0.18765 | 0.18765 | 0.0 | 2.00 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.01 Other | | 0.6682 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22485 ave 22485 max 22485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22485 Ave neighs/atom = 193.836 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 : 1091259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091259 -185.34377 -185.34377 -29.913886 31.463256 17.215776 -138.42069 -185.34377 0 1091300 -185.34664 -185.34664 -17.155498 -15.889163 -6.989595 -28.587736 -185.34664 0 1091400 -185.34681 -185.34681 3.6042546 5.3252449 5.7736543 -0.2861355 -185.34681 0 1091500 -185.34686 -185.34686 0.35382595 0.20241556 0.9609017 -0.10183942 -185.34686 0 1091600 -185.34686 -185.34686 0.35777695 0.416764 0.22487141 0.43169545 -185.34686 0 1091700 -185.34686 -185.34686 -0.017520593 -0.023905395 -0.00082597484 -0.027830408 -185.34686 0 1091800 -185.34686 -185.34686 0.00032153017 5.0912705e-05 0.00011340158 0.00080027624 -185.34686 0 1091900 -185.34686 -185.34686 -0.00019720586 -6.1846406e-05 -0.00043246361 -9.7307558e-05 -185.34686 0 1091980 -185.34686 -185.34686 -4.8012756e-08 -1.8742946e-07 9.6705495e-08 -5.3314307e-08 -185.34686 0 Loop time of 10.5196 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.343770177 -185.346859664 -185.346859664 Force two-norm initial, final = 0.60645 1.78351e-09 Force max component initial, final = 0.577732 7.81854e-10 Final line search alpha, max atom move = 0.5 3.90927e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1598 | 8.1598 | 8.1598 | 0.0 | 77.57 Neigh | 1.3978 | 1.3978 | 1.3978 | 0.0 | 13.29 Comm | 0.36262 | 0.36262 | 0.36262 | 0.0 | 3.45 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 0.01 Other | | 0.5976 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 296 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091980 -185.42004 -185.42004 -25.25196 30.88343 25.191628 -131.83094 -185.42004 0 1092000 -185.42246 -185.42246 -6.7736317 -5.0356442 -10.522781 -4.7624696 -185.42246 0 1092100 -185.42288 -185.42288 -3.9447795 -4.8275157 -5.6028075 -1.4040153 -185.42288 0 1092200 -185.42291 -185.42291 -0.81160303 -1.5719359 -1.6613079 0.79843471 -185.42291 0 1092300 -185.42292 -185.42292 -0.65596483 -1.2795303 -1.2361177 0.54775348 -185.42292 0 1092400 -185.42292 -185.42292 0.13898518 0.063045388 0.29559945 0.058310693 -185.42292 0 1092500 -185.42292 -185.42292 -0.078223297 -0.14427314 0.0534479 -0.14384465 -185.42292 0 1092600 -185.42292 -185.42292 -0.10240711 0.038622851 -0.47848007 0.13263589 -185.42292 0 1092700 -185.42292 -185.42292 -0.02782735 -0.0193038 -0.03047684 -0.03370141 -185.42292 0 1092800 -185.42292 -185.42292 -0.028036838 -0.045610819 -0.01728081 -0.021218884 -185.42292 0 1092900 -185.42292 -185.42292 -4.4943617e-05 -0.00028528502 0.0004382666 -0.00028781243 -185.42292 0 1092924 -185.42292 -185.42292 -0.0013763536 -0.0030958601 -0.0014286146 0.00039541399 -185.42292 0 Loop time of 13.9097 on 1 procs for 944 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.420040278 -185.422921472 -185.422921472 Force two-norm initial, final = 0.583877 1.43658e-05 Force max component initial, final = 0.55004 1.29107e-05 Final line search alpha, max atom move = 1 1.29107e-05 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 75.81 Neigh | 2.0948 | 2.0948 | 2.0948 | 0.0 | 15.06 Comm | 0.4558 | 0.4558 | 0.4558 | 0.0 | 3.28 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.01 Other | | 0.8122 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 435 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092924 -185.49059 -185.49059 -27.295495 11.381086 27.456479 -120.72405 -185.49059 0 1093000 -185.49291 -185.49291 6.9768748 5.1602372 12.132156 3.6382317 -185.49291 0 1093100 -185.493 -185.493 4.6188859 2.2337915 3.0638145 8.5590516 -185.493 0 1093200 -185.49306 -185.49306 1.8728208 1.0354399 1.0595091 3.5235134 -185.49306 0 1093300 -185.49307 -185.49307 0.10659083 0.12174322 0.11238635 0.085642926 -185.49307 0 1093400 -185.49308 -185.49308 -0.10466338 -0.055883186 -0.12069768 -0.13740929 -185.49308 0 1093500 -185.49308 -185.49308 0.0020578962 -0.015136573 -0.007045399 0.02835566 -185.49308 0 1093600 -185.49308 -185.49308 -0.018890742 0.003670146 0.051364022 -0.11170639 -185.49308 0 1093700 -185.49308 -185.49308 0.0030047818 0.0044057346 0.001172608 0.0034360028 -185.49308 0 1093800 -185.49308 -185.49308 -0.0021523033 -0.0022794241 -0.0042559181 7.84322e-05 -185.49308 0 1093876 -185.49308 -185.49308 1.1281998e-05 7.4591826e-05 -6.47664e-05 2.4020568e-05 -185.49308 0 Loop time of 14.1877 on 1 procs for 952 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 = -185.490592994 -185.493075959 -185.493075959 Force two-norm initial, final = 0.527384 5.43582e-07 Force max component initial, final = 0.50357 3.11021e-07 Final line search alpha, max atom move = 1 3.11021e-07 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.227 | 11.227 | 11.227 | 0.0 | 79.13 Neigh | 1.9225 | 1.9225 | 1.9225 | 0.0 | 13.55 Comm | 0.36813 | 0.36813 | 0.36813 | 0.0 | 2.59 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.01 Other | | 0.6682 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 452 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093876 -185.55131 -185.55131 -15.774455 6.3985539 43.471235 -97.193153 -185.55131 0 1093900 -185.55285 -185.55285 2.175886 -5.1070442 -20.297442 31.932144 -185.55285 0 1094000 -185.55305 -185.55305 2.1951653 2.8389703 3.065302 0.68122346 -185.55305 0 1094100 -185.55309 -185.55309 1.8070553 2.5092881 2.6339649 0.27791285 -185.55309 0 1094200 -185.5531 -185.5531 -0.3561126 0.045207717 -0.0045052698 -1.1090403 -185.5531 0 1094300 -185.5531 -185.5531 0.022683909 0.037179504 0.0098215227 0.021050701 -185.5531 0 1094400 -185.5531 -185.5531 0.0027629405 0.014293284 -0.0057937093 -0.00021075371 -185.5531 0 1094500 -185.5531 -185.5531 -7.4063524e-05 0.00015086414 -0.00030891668 -6.4138032e-05 -185.5531 0 1094600 -185.5531 -185.5531 -4.7627753e-05 -0.0009667013 -0.00036389385 0.0011877119 -185.5531 0 1094688 -185.5531 -185.5531 -2.2686705e-07 -1.1519902e-06 -1.5742881e-06 2.0456771e-06 -185.5531 0 Loop time of 12.3401 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.55130757 -185.553101501 -185.553101501 Force two-norm initial, final = 0.452047 1.18033e-08 Force max component initial, final = 0.405312 8.53286e-09 Final line search alpha, max atom move = 1 8.53286e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3366 | 9.3366 | 9.3366 | 0.0 | 75.66 Neigh | 1.8595 | 1.8595 | 1.8595 | 0.0 | 15.07 Comm | 0.36054 | 0.36054 | 0.36054 | 0.0 | 2.92 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0016382 | 0.0016382 | 0.0016382 | 0.0 | 0.01 Other | | 0.7816 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 448 Dangerous builds = 398 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094688 -185.59868 -185.59868 -11.365856 -9.0707782 49.161202 -74.187992 -185.59868 0 1094700 -185.59949 -185.59949 -11.318614 -7.8222533 -40.574515 14.440928 -185.59949 0 1094800 -185.59974 -185.59974 -1.2975097 -6.3815269 1.4676343 1.0213635 -185.59974 0 1094900 -185.59975 -185.59975 0.39001476 0.60324407 0.04407174 0.52272848 -185.59975 0 1095000 -185.59975 -185.59975 -0.0069219115 -0.0082052843 -0.0094857131 -0.003074737 -185.59975 0 1095100 -185.59975 -185.59975 0.00097397922 0.0018965313 0.0018428734 -0.00081746704 -185.59975 0 1095125 -185.59975 -185.59975 1.4522461e-05 2.3933906e-05 -2.5940373e-05 4.5573849e-05 -185.59975 0 Loop time of 6.0591 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.598683827 -185.599751951 -185.599751951 Force two-norm initial, final = 0.378241 4.47068e-06 Force max component initial, final = 0.309319 9.07146e-07 Final line search alpha, max atom move = 0.5 4.53573e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6965 | 4.6965 | 4.6965 | 0.0 | 77.51 Neigh | 0.63823 | 0.63823 | 0.63823 | 0.0 | 10.53 Comm | 0.28312 | 0.28312 | 0.28312 | 0.0 | 4.67 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.01 Other | | 0.4402 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 115 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095125 -185.63057 -185.63057 -6.3322699 -24.673562 53.944616 -48.267864 -185.63057 0 1095200 -185.63104 -185.63104 0.47506129 2.3853485 1.3480533 -2.3082179 -185.63104 0 1095300 -185.63106 -185.63106 -0.86954842 0.11255787 -0.23602039 -2.4851828 -185.63106 0 1095400 -185.63107 -185.63107 -0.60333228 -0.094865352 -0.03431048 -1.680821 -185.63107 0 1095500 -185.63107 -185.63107 0.20459789 0.06543576 0.34862474 0.19973316 -185.63107 0 1095600 -185.63107 -185.63107 0.037087288 -0.043212986 0.15999085 -0.0055159954 -185.63107 0 1095700 -185.63107 -185.63107 0.0058467229 0.0030311336 0.007034648 0.0074743871 -185.63107 0 1095800 -185.63107 -185.63107 0.00028335166 0.0043000155 -0.0051885535 0.0017385929 -185.63107 0 1095900 -185.63107 -185.63107 -3.5650812e-05 -1.9015203e-05 -5.4335387e-05 -3.3601847e-05 -185.63107 0 1096000 -185.63107 -185.63107 6.1565627e-08 8.284339e-07 -1.2614243e-06 6.1768732e-07 -185.63107 0 1096100 -185.63107 -185.63107 -1.8306512e-08 -1.0845133e-08 -3.2531691e-08 -1.1542713e-08 -185.63107 0 1096156 -185.63107 -185.63107 -1.0396536e-09 -8.0073535e-10 -1.2286149e-09 -1.0896107e-09 -185.63107 0 Loop time of 14.916 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 = -185.630573002 -185.631072126 -185.631072126 Force two-norm initial, final = 0.321594 1.04061e-11 Force max component initial, final = 0.224893 5.12015e-12 Final line search alpha, max atom move = 1 5.12015e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.581 | 11.581 | 11.581 | 0.0 | 77.64 Neigh | 1.8298 | 1.8298 | 1.8298 | 0.0 | 12.27 Comm | 0.49992 | 0.49992 | 0.49992 | 0.0 | 3.35 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.002105 | 0.002105 | 0.002105 | 0.0 | 0.01 Other | | 1.003 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 404 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096156 -185.64648 -185.64648 -5.1660851 -40.4262 50.96463 -26.036685 -185.64648 0 1096200 -185.64666 -185.64666 -0.037992609 0.83461515 -0.38700628 -0.5615867 -185.64666 0 1096300 -185.64666 -185.64666 -0.142338 -0.14101279 -0.10969457 -0.17630664 -185.64666 0 1096400 -185.64666 -185.64666 0.034118961 0.041063983 0.35551012 -0.29421722 -185.64666 0 1096500 -185.64666 -185.64666 0.070197349 0.014423099 0.25992795 -0.063759001 -185.64666 0 1096600 -185.64666 -185.64666 -2.4907162e-05 -8.4532403e-05 -0.00013465607 0.00014446698 -185.64666 0 1096700 -185.64666 -185.64666 -1.9036537e-05 -2.1668915e-05 -0.00035633091 0.00032089021 -185.64666 0 1096800 -185.64666 -185.64666 -2.740574e-07 1.0417838e-06 -2.6340343e-06 7.7007835e-07 -185.64666 0 1096900 -185.64666 -185.64666 -2.0258729e-08 -2.3687047e-08 -2.5456064e-08 -1.1633076e-08 -185.64666 0 1097000 -185.64666 -185.64666 4.4953126e-09 1.440265e-08 -1.0067985e-08 9.1512725e-09 -185.64666 0 1097020 -185.64666 -185.64666 -1.03115e-09 -8.3525361e-09 7.3935222e-09 -2.1344361e-09 -185.64666 0 Loop time of 11.0533 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.646476971 -185.646664997 -185.646664997 Force two-norm initial, final = 0.292934 4.78181e-11 Force max component initial, final = 0.212458 3.48268e-11 Final line search alpha, max atom move = 1 3.48268e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.001 | 10.001 | 10.001 | 0.0 | 90.48 Neigh | 0.096654 | 0.096654 | 0.096654 | 0.0 | 0.87 Comm | 0.33275 | 0.33275 | 0.33275 | 0.0 | 3.01 Output | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.19 Modify | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.02 Other | | 0.6002 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097020 -185.64801 -185.64801 -4.5447146 -60.025332 52.634507 -6.2433187 -185.64801 0 1097100 -185.6481 -185.6481 0.46441756 0.49961604 0.61936849 0.27426816 -185.6481 0 1097200 -185.6481 -185.6481 0.17441602 0.39904281 0.13796757 -0.01376233 -185.6481 0 1097300 -185.6481 -185.6481 0.073422239 0.13494821 -0.029215699 0.11453421 -185.6481 0 1097400 -185.6481 -185.6481 -0.0014557177 -0.0029338752 -0.0018804232 0.00044714546 -185.6481 0 1097500 -185.6481 -185.6481 -0.00019271815 0.0011680739 0.00054272477 -0.0022889531 -185.6481 0 1097600 -185.6481 -185.6481 -1.2212892e-06 1.019313e-05 -1.2102439e-05 -1.754559e-06 -185.6481 0 1097700 -185.6481 -185.6481 -2.3305219e-08 -1.4586501e-07 3.2546473e-08 4.3402885e-08 -185.6481 0 1097800 -185.6481 -185.6481 -2.665415e-09 -2.9689388e-08 -6.871611e-09 2.8564754e-08 -185.6481 0 1097900 -185.6481 -185.6481 -2.8742714e-09 -7.6046457e-09 -2.5781795e-09 1.560011e-09 -185.6481 0 1097906 -185.6481 -185.6481 -3.6556675e-09 -1.3730784e-09 -6.8936078e-09 -2.7003163e-09 -185.6481 0 Loop time of 11.1213 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 = -185.648010187 -185.648102634 -185.648102634 Force two-norm initial, final = 0.333847 3.67992e-11 Force max component initial, final = 0.250218 2.8725e-11 Final line search alpha, max atom move = 1 2.8725e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.021 | 10.021 | 10.021 | 0.0 | 90.11 Neigh | 0.058962 | 0.058962 | 0.058962 | 0.0 | 0.53 Comm | 0.24075 | 0.24075 | 0.24075 | 0.0 | 2.16 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0018156 | 0.0018156 | 0.0018156 | 0.0 | 0.02 Other | | 0.7981 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1097906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097906 -185.63793 -185.63793 -0.710105 -67.508974 52.168903 13.209756 -185.63793 0 1098000 -185.63807 -185.63807 -0.073476723 -0.096015677 0.017279659 -0.14169415 -185.63807 0 1098100 -185.63807 -185.63807 -0.21562124 -0.16242649 -0.22139139 -0.26304582 -185.63807 0 1098200 -185.63807 -185.63807 -0.12212129 -0.042809935 -0.11387423 -0.20967971 -185.63807 0 1098300 -185.63807 -185.63807 -0.0062721568 -0.0098879508 -0.015173099 0.0062445797 -185.63807 0 1098400 -185.63808 -185.63808 -0.015041766 -0.015778361 -0.018017253 -0.011329684 -185.63808 0 1098500 -185.63808 -185.63808 0.00015369632 0.00024072234 0.000168499 5.1867615e-05 -185.63808 0 1098600 -185.63808 -185.63808 -2.8563965e-06 -6.1713834e-06 -5.5881167e-06 3.1903106e-06 -185.63808 0 1098629 -185.63808 -185.63808 -1.0060898e-07 -7.7049895e-08 -7.3509591e-08 -1.5126746e-07 -185.63808 0 Loop time of 9.14827 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.637929094 -185.63807504 -185.63807504 Force two-norm initial, final = 0.360157 1.25719e-08 Force max component initial, final = 0.281404 2.62367e-09 Final line search alpha, max atom move = 0.5 1.31183e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3465 | 8.3465 | 8.3465 | 0.0 | 91.24 Neigh | 0.052007 | 0.052007 | 0.052007 | 0.0 | 0.57 Comm | 0.20948 | 0.20948 | 0.20948 | 0.0 | 2.29 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0014608 | 0.0014608 | 0.0014608 | 0.0 | 0.02 Other | | 0.5385 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098629 -185.61959 -185.61959 10.270154 -59.587906 55.152148 35.246219 -185.61959 0 1098700 -185.61986 -185.61986 0.024397354 0.62932406 2.3412787 -2.8974107 -185.61986 0 1098800 -185.61987 -185.61987 -0.13881732 -0.14620302 -1.0296209 0.75937197 -185.61987 0 1098900 -185.61987 -185.61987 0.13655339 -0.045458394 0.1869702 0.26814837 -185.61987 0 1099000 -185.61987 -185.61987 -0.086754965 -0.12182188 -0.048773108 -0.089669906 -185.61987 0 1099100 -185.61987 -185.61987 -0.0011698611 -0.045774277 0.0069202736 0.03534442 -185.61987 0 1099200 -185.61987 -185.61987 0.00050423449 0.00087061261 -1.9978857e-05 0.00066206973 -185.61987 0 1099266 -185.61987 -185.61987 3.9407235e-05 1.2027124e-05 6.5260944e-05 4.0933636e-05 -185.61987 0 Loop time of 8.28945 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.619585277 -185.619870832 -185.619870832 Force two-norm initial, final = 0.369915 3.8533e-07 Force max component initial, final = 0.248384 2.71965e-07 Final line search alpha, max atom move = 1 2.71965e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1535 | 7.1535 | 7.1535 | 0.0 | 86.30 Neigh | 0.40778 | 0.40778 | 0.40778 | 0.0 | 4.92 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 1.33 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.02 Other | | 0.6164 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1099266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099266 -185.59671 -185.59671 11.967818 -57.198874 50.124981 42.977346 -185.59671 0 1099300 -185.59703 -185.59703 0.28723849 0.47559873 1.8867067 -1.50059 -185.59703 0 1099400 -185.59707 -185.59707 -0.0017723901 -0.75238947 -0.33263317 1.0797055 -185.59707 0 1099500 -185.59708 -185.59708 -0.19733927 -0.054710717 -0.022989329 -0.51431777 -185.59708 0 1099600 -185.59708 -185.59708 -0.022764367 0.0020027984 0.0021045297 -0.072400428 -185.59708 0 1099700 -185.59708 -185.59708 -3.8357487e-05 -0.004102242 0.00058286854 0.003404301 -185.59708 0 1099800 -185.59708 -185.59708 -0.00015588261 -8.5347908e-05 0.001414624 -0.0017969239 -185.59708 0 1099822 -185.59708 -185.59708 -0.00070796228 -0.001035922 0.00052942103 -0.0016173859 -185.59708 0 Loop time of 7.44469 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.596713791 -185.597076365 -185.597076365 Force two-norm initial, final = 0.365607 8.3284e-06 Force max component initial, final = 0.238446 6.74196e-06 Final line search alpha, max atom move = 1 6.74196e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3643 | 6.3643 | 6.3643 | 0.0 | 85.49 Neigh | 0.34953 | 0.34953 | 0.34953 | 0.0 | 4.70 Comm | 0.28811 | 0.28811 | 0.28811 | 0.0 | 3.87 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.02 Other | | 0.4413 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099822 -185.57264 -185.57264 8.5238588 -53.081648 37.826749 40.826475 -185.57264 0 1099900 -185.57296 -185.57296 -0.15371171 -0.5811365 -0.03600664 0.156008 -185.57296 0 1100000 -185.57297 -185.57297 -0.17269078 -0.19055355 -0.50391273 0.17639396 -185.57297 0 1100100 -185.57297 -185.57297 -0.26081755 -0.34020214 -0.58490191 0.1426514 -185.57297 0 1100200 -185.57297 -185.57297 -0.69786799 -0.45926713 -0.58531312 -1.0490237 -185.57297 0 1100300 -185.57297 -185.57297 -0.0010857052 -0.0015293729 -0.0031209042 0.0013931614 -185.57297 0 1100366 -185.57297 -185.57297 -0.00027086224 -0.0022359425 0.00040555502 0.0010178007 -185.57297 0 Loop time of 7.15431 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.572642946 -185.572971911 -185.572971911 Force two-norm initial, final = 0.322318 1.03998e-05 Force max component initial, final = 0.221305 9.32553e-06 Final line search alpha, max atom move = 1 9.32553e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1236 | 6.1236 | 6.1236 | 0.0 | 85.59 Neigh | 0.39908 | 0.39908 | 0.39908 | 0.0 | 5.58 Comm | 0.22382 | 0.22382 | 0.22382 | 0.0 | 3.13 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.02 Other | | 0.4065 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 68 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 : 1100366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100366 -185.5502 -185.5502 8.16481 -44.592092 31.230332 37.85619 -185.5502 0 1100400 -185.55044 -185.55044 -4.4201358 -6.7455674 -1.6547541 -4.8600859 -185.55044 0 1100500 -185.55047 -185.55047 0.16627904 0.29444524 0.69973161 -0.49533973 -185.55047 0 1100600 -185.55047 -185.55047 -0.04612046 -0.021136896 0.0089821799 -0.12620666 -185.55047 0 1100700 -185.55047 -185.55047 -0.11064782 -0.079917509 -0.25841889 0.0063929449 -185.55047 0 1100800 -185.55047 -185.55047 0.0019650797 0.021742348 -0.014568052 -0.0012790567 -185.55047 0 1100900 -185.55047 -185.55047 3.5738037e-05 3.6475778e-05 2.6922203e-05 4.3816131e-05 -185.55047 0 1100961 -185.55047 -185.55047 -5.7042852e-07 1.2096502e-07 -9.4909355e-08 -1.7373412e-06 -185.55047 0 Loop time of 7.84037 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.550201029 -185.550467748 -185.550467748 Force two-norm initial, final = 0.278072 8.66424e-09 Force max component initial, final = 0.185924 7.24316e-09 Final line search alpha, max atom move = 1 7.24316e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1189 | 7.1189 | 7.1189 | 0.0 | 90.80 Neigh | 0.15615 | 0.15615 | 0.15615 | 0.0 | 1.99 Comm | 0.1373 | 0.1373 | 0.1373 | 0.0 | 1.75 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.02 Other | | 0.4266 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100961 -185.53302 -185.53302 6.1561768 -33.54753 21.830916 30.185145 -185.53302 0 1101000 -185.53318 -185.53318 -0.14467427 -0.073943901 0.14384344 -0.50392233 -185.53318 0 1101100 -185.53319 -185.53319 1.0667772 2.4331188 1.9995121 -1.2322994 -185.53319 0 1101200 -185.5332 -185.5332 0.032197682 -0.25441549 0.2419732 0.10903533 -185.5332 0 1101300 -185.5332 -185.5332 0.021195188 0.12116562 -0.075317481 0.017737419 -185.5332 0 1101400 -185.5332 -185.5332 -0.055104495 -0.03098694 -0.067958342 -0.066368202 -185.5332 0 1101500 -185.5332 -185.5332 -0.037841616 -0.10344626 -0.037073858 0.02699527 -185.5332 0 1101600 -185.5332 -185.5332 -0.030723086 -0.02043639 -0.032668206 -0.039064662 -185.5332 0 1101700 -185.5332 -185.5332 -0.0010493088 -0.0015419039 -0.00056893875 -0.0010370836 -185.5332 0 1101800 -185.5332 -185.5332 -0.0010660275 -0.0015597582 -0.00097049472 -0.00066782956 -185.5332 0 1101900 -185.5332 -185.5332 -0.0001103414 0.00060271024 3.5821687e-05 -0.00096955611 -185.5332 0 1102000 -185.5332 -185.5332 0.00032201282 0.00012886084 0.00050211123 0.00033506638 -185.5332 0 1102100 -185.5332 -185.5332 -3.97586e-06 -4.7752354e-06 -2.8590732e-06 -4.2932713e-06 -185.5332 0 1102193 -185.5332 -185.5332 1.1213749e-08 1.3840952e-08 1.0895062e-08 8.9052329e-09 -185.5332 0 Loop time of 16.6668 on 1 procs for 1232 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 = -185.533023444 -185.533197857 -185.533197857 Force two-norm initial, final = 0.210348 9.20187e-11 Force max component initial, final = 0.139884 5.77268e-11 Final line search alpha, max atom move = 1 5.77268e-11 Iterations, force evaluations = 1232 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.38 | 14.38 | 14.38 | 0.0 | 86.28 Neigh | 0.64927 | 0.64927 | 0.64927 | 0.0 | 3.90 Comm | 0.60326 | 0.60326 | 0.60326 | 0.0 | 3.62 Output | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.00 Modify | 0.0025957 | 0.0025957 | 0.0025957 | 0.0 | 0.02 Other | | 1.031 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1102193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102193 -185.52314 -185.52314 3.2970295 -17.72715 11.587512 16.030727 -185.52314 0 1102200 -185.52318 -185.52318 -0.812067 1.4690307 -4.0903223 0.18509061 -185.52318 0 1102300 -185.5232 -185.5232 0.033309733 0.060971095 -0.20111023 0.24006834 -185.5232 0 1102400 -185.5232 -185.5232 0.12334501 0.036636096 0.049476249 0.28392268 -185.5232 0 1102500 -185.5232 -185.5232 -0.16179485 -0.20905533 -0.12303343 -0.15329579 -185.5232 0 1102600 -185.5232 -185.5232 -0.039406827 0.048264936 -0.10747401 -0.059011409 -185.5232 0 1102700 -185.5232 -185.5232 0.001215773 0.0010721423 0.0041923552 -0.0016171785 -185.5232 0 1102800 -185.5232 -185.5232 0.0023448015 -0.00067802837 0.0025973225 0.0051151103 -185.5232 0 1102900 -185.5232 -185.5232 -4.572748e-05 -0.000268991 0.00020536199 -7.3553424e-05 -185.5232 0 1102932 -185.5232 -185.5232 -0.00010035879 0.00034912651 0.00029879065 -0.00094899354 -185.5232 0 Loop time of 9.98547 on 1 procs for 739 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 = -185.523139435 -185.523199815 -185.523199815 Force two-norm initial, final = 0.111791 4.40346e-06 Force max component initial, final = 0.0739241 3.95727e-06 Final line search alpha, max atom move = 1 3.95727e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.84 | 8.84 | 8.84 | 0.0 | 88.53 Neigh | 0.21131 | 0.21131 | 0.21131 | 0.0 | 2.12 Comm | 0.32177 | 0.32177 | 0.32177 | 0.0 | 3.22 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.02 Other | | 0.6106 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102932 -185.5207 -185.5207 0.57600983 -7.3318062 2.2599176 6.7999182 -185.5207 0 1103000 -185.52071 -185.52071 0.089124794 0.13995483 0.0084661919 0.11895337 -185.52071 0 1103100 -185.52071 -185.52071 0.013318846 -0.012586684 -0.0094345657 0.061977786 -185.52071 0 1103200 -185.52071 -185.52071 -0.0023637015 -0.0053385574 0.0056251118 -0.0073776589 -185.52071 0 1103250 -185.52071 -185.52071 0.0040233432 0.0044838207 0.0028629668 0.0047232423 -185.52071 0 Loop time of 4.2965 on 1 procs for 318 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 = -185.520700589 -185.520709493 -185.520709493 Force two-norm initial, final = 0.0431108 2.97034e-05 Force max component initial, final = 0.0305753 1.96965e-05 Final line search alpha, max atom move = 1 1.96965e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8494 | 3.8494 | 3.8494 | 0.0 | 89.59 Neigh | 0.029675 | 0.029675 | 0.029675 | 0.0 | 0.69 Comm | 0.15457 | 0.15457 | 0.15457 | 0.0 | 3.60 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.02 Other | | 0.2621 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103250 -185.52513 -185.52513 -7.7511159 1.5745442 -5.4253008 -19.402591 -185.52513 0 1103300 -185.52516 -185.52516 -2.2603261 -3.2177788 -2.6393616 -0.92383803 -185.52516 0 1103400 -185.52517 -185.52517 0.20169203 0.47376646 -0.1421567 0.27346633 -185.52517 0 1103500 -185.52517 -185.52517 0.32819259 0.13469492 0.55513211 0.29475073 -185.52517 0 1103600 -185.52517 -185.52517 0.25249883 0.24768711 0.3490239 0.16078549 -185.52517 0 1103700 -185.52517 -185.52517 -0.0017414367 -0.003653561 -0.0023322305 0.00076148139 -185.52517 0 1103800 -185.52517 -185.52517 -0.0024345153 -0.00051195779 -0.0014327577 -0.0053588305 -185.52517 0 1103900 -185.52517 -185.52517 4.3633108e-06 3.2279341e-05 6.9050681e-05 -8.8240089e-05 -185.52517 0 1104000 -185.52517 -185.52517 -7.8447088e-05 -7.7067619e-05 -8.1418589e-05 -7.6855058e-05 -185.52517 0 1104093 -185.52517 -185.52517 -4.3385598e-07 -8.2887953e-07 -2.4101219e-07 -2.3167623e-07 -185.52517 0 Loop time of 11.5641 on 1 procs for 843 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 = -185.52512769 -185.525173488 -185.525173488 Force two-norm initial, final = 0.0846663 4.10968e-09 Force max component initial, final = 0.0809137 3.45636e-09 Final line search alpha, max atom move = 1 3.45636e-09 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.318 | 10.318 | 10.318 | 0.0 | 89.22 Neigh | 0.248 | 0.248 | 0.248 | 0.0 | 2.14 Comm | 0.3696 | 0.3696 | 0.3696 | 0.0 | 3.20 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.042652 | 0.042652 | 0.042652 | 0.0 | 0.37 Other | | 0.5856 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 68 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 : 1104093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104093 -185.53624 -185.53624 -7.8878585 10.451187 -15.692343 -18.422419 -185.53624 0 1104100 -185.53628 -185.53628 0.60390683 1.1654494 0.25852409 0.38774695 -185.53628 0 1104200 -185.5363 -185.5363 -0.20441682 -0.14730308 -0.1856244 -0.28032297 -185.5363 0 1104300 -185.5363 -185.5363 -0.027246292 0.0085595679 0.0035750603 -0.093873503 -185.5363 0 1104400 -185.5363 -185.5363 -0.16161118 -0.3002565 -0.2206914 0.036114349 -185.5363 0 1104500 -185.5363 -185.5363 -0.00038978682 0.028870846 -0.039502668 0.0094624614 -185.5363 0 1104600 -185.5363 -185.5363 -1.2846175e-05 3.2690979e-05 3.7963844e-05 -0.00010919335 -185.5363 0 1104700 -185.5363 -185.5363 -8.8769868e-07 -6.5542823e-07 -8.41884e-07 -1.1657838e-06 -185.5363 0 1104720 -185.5363 -185.5363 6.0813316e-08 4.1686577e-08 6.3633211e-08 7.712016e-08 -185.5363 0 Loop time of 8.50473 on 1 procs for 627 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 = -185.536235686 -185.536304272 -185.536304272 Force two-norm initial, final = 0.111083 1.27417e-09 Force max component initial, final = 0.0768211 3.21588e-10 Final line search alpha, max atom move = 1 3.21588e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3475 | 7.3475 | 7.3475 | 0.0 | 86.39 Neigh | 0.26685 | 0.26685 | 0.26685 | 0.0 | 3.14 Comm | 0.24413 | 0.24413 | 0.24413 | 0.0 | 2.87 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.02 Other | | 0.6447 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 1104720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104720 -185.55353 -185.55353 -5.9821652 33.027574 -23.136458 -27.837611 -185.55353 0 1104800 -185.55369 -185.55369 -1.3634081 -2.3929025 -2.3308275 0.63350557 -185.55369 0 1104900 -185.55371 -185.55371 -0.64164582 -1.4367893 -1.1754995 0.68735136 -185.55371 0 1105000 -185.55371 -185.55371 -2.9873135 -3.5008671 -3.5175263 -1.9435472 -185.55371 0 1105100 -185.55372 -185.55372 -0.1278886 0.56137745 -1.1193372 0.17429392 -185.55372 0 1105200 -185.55372 -185.55372 0.03380536 -0.1000696 0.034836449 0.16664924 -185.55372 0 1105300 -185.55372 -185.55372 0.001836984 0.0071895406 0.0027594409 -0.0044380294 -185.55372 0 1105400 -185.55372 -185.55372 -0.00032128683 -0.0018153326 0.0014732721 -0.00062179995 -185.55372 0 1105473 -185.55372 -185.55372 -0.001630596 -0.0024075124 -0.0018480087 -0.00063626703 -185.55372 0 Loop time of 11.4359 on 1 procs for 753 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 = -185.553532122 -185.553719412 -185.553719412 Force two-norm initial, final = 0.205661 1.32116e-05 Force max component initial, final = 0.137715 1.00362e-05 Final line search alpha, max atom move = 1 1.00362e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1982 | 9.1982 | 9.1982 | 0.0 | 80.43 Neigh | 1.1379 | 1.1379 | 1.1379 | 0.0 | 9.95 Comm | 0.37118 | 0.37118 | 0.37118 | 0.0 | 3.25 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.01 Other | | 0.7267 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 276 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105473 -185.57585 -185.57585 -1.7281562 47.985119 -31.482869 -21.686719 -185.57585 0 1105500 -185.57605 -185.57605 0.33312302 1.4811348 -0.95251095 0.47074517 -185.57605 0 1105600 -185.57606 -185.57606 -1.3747415 -1.5403061 -0.72115814 -1.8627602 -185.57606 0 1105700 -185.57606 -185.57606 0.080044428 -0.15990885 0.13280325 0.26723888 -185.57606 0 1105800 -185.57606 -185.57606 0.23355551 -0.062891943 0.42713523 0.33642326 -185.57606 0 1105900 -185.57606 -185.57606 0.0058697511 -0.078301283 0.08724585 0.0086646862 -185.57606 0 1106000 -185.57606 -185.57606 0.0038956972 0.00097838488 0.0040297304 0.0066789762 -185.57606 0 1106100 -185.57606 -185.57606 0.00048749546 0.00090672982 -0.00051988435 0.0010756409 -185.57606 0 1106200 -185.57606 -185.57606 -1.3212479e-06 5.4735469e-05 -1.2795557e-05 -4.5903656e-05 -185.57606 0 1106268 -185.57606 -185.57606 -3.0658191e-08 1.1279744e-07 1.2236199e-07 -3.27134e-07 -185.57606 0 Loop time of 10.7738 on 1 procs for 795 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.575852892 -185.576064253 -185.576064253 Force two-norm initial, final = 0.257337 3.36439e-09 Force max component initial, final = 0.200072 1.36407e-09 Final line search alpha, max atom move = 0.5 6.82037e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5184 | 9.5184 | 9.5184 | 0.0 | 88.35 Neigh | 0.25606 | 0.25606 | 0.25606 | 0.0 | 2.38 Comm | 0.21516 | 0.21516 | 0.21516 | 0.0 | 2.00 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 0.02 Other | | 0.7822 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106268 -185.60011 -185.60011 -2.3536905 55.785779 -37.525555 -25.321296 -185.60011 0 1106300 -185.60036 -185.60036 -4.1594251 -1.7010571 -7.1425135 -3.6347046 -185.60036 0 1106400 -185.60038 -185.60038 -0.47987995 -0.42105939 -0.38071564 -0.63786482 -185.60038 0 1106500 -185.60038 -185.60038 0.64632622 1.4968633 0.92053915 -0.47842376 -185.60038 0 1106600 -185.60038 -185.60038 0.099823705 -0.14916028 0.20187908 0.24675231 -185.60038 0 1106700 -185.60038 -185.60038 -0.071492493 -0.081423022 -0.053012628 -0.080041828 -185.60038 0 1106800 -185.60038 -185.60038 -0.01762996 -0.0068916415 -0.020776299 -0.025221939 -185.60038 0 1106900 -185.60038 -185.60038 -0.010869676 -0.025079097 -0.015581137 0.0080512051 -185.60038 0 1107000 -185.60038 -185.60038 1.7826897e-05 2.2776518e-05 2.8598551e-05 2.1056226e-06 -185.60038 0 1107100 -185.60038 -185.60038 -1.3324959e-05 -1.927575e-05 -1.494455e-05 -5.7545773e-06 -185.60038 0 1107200 -185.60038 -185.60038 1.313281e-07 2.008153e-07 8.2586182e-08 1.1058282e-07 -185.60038 0 1107246 -185.60038 -185.60038 6.1631204e-07 6.4670082e-07 1.29032e-06 -8.8084667e-08 -185.60038 0 Loop time of 13.132 on 1 procs for 978 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 = -185.600109541 -185.600380474 -185.600380474 Force two-norm initial, final = 0.30111 6.0407e-09 Force max component initial, final = 0.232593 5.38102e-09 Final line search alpha, max atom move = 1 5.38102e-09 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.625 | 11.625 | 11.625 | 0.0 | 88.52 Neigh | 0.23323 | 0.23323 | 0.23323 | 0.0 | 1.78 Comm | 0.35662 | 0.35662 | 0.35662 | 0.0 | 2.72 Output | 0.020926 | 0.020926 | 0.020926 | 0.0 | 0.16 Modify | 0.0020888 | 0.0020888 | 0.0020888 | 0.0 | 0.02 Other | | 0.8945 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 1107246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107246 -185.62313 -185.62313 -1.8091278 61.988093 -43.764292 -23.651184 -185.62313 0 1107300 -185.62339 -185.62339 -0.56664266 -1.2029756 -0.52637377 0.029421392 -185.62339 0 1107400 -185.6234 -185.6234 0.20195622 -0.074771246 -0.4281423 1.1087822 -185.6234 0 1107500 -185.6234 -185.6234 0.06272642 0.32421183 -0.060081317 -0.075951254 -185.6234 0 1107600 -185.6234 -185.6234 1.5197697e-06 -7.7818958e-06 1.7214061e-05 -4.8728564e-06 -185.6234 0 1107652 -185.6234 -185.6234 -0.0034994667 -0.0083700291 -0.0041144486 0.0019860776 -185.6234 0 Loop time of 5.62497 on 1 procs for 406 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 = -185.623134436 -185.623401148 -185.623401148 Force two-norm initial, final = 0.332666 4.05668e-05 Force max component initial, final = 0.258447 3.48836e-05 Final line search alpha, max atom move = 1 3.48836e-05 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9054 | 4.9054 | 4.9054 | 0.0 | 87.21 Neigh | 0.22293 | 0.22293 | 0.22293 | 0.0 | 3.96 Comm | 0.18408 | 0.18408 | 0.18408 | 0.0 | 3.27 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.02 Other | | 0.3116 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 1107652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107652 -185.64147 -185.64147 -6.2251205 60.120323 -48.804071 -29.991613 -185.64147 0 1107700 -185.64169 -185.64169 3.5494094 4.7595412 5.0043991 0.88428797 -185.64169 0 1107800 -185.64171 -185.64171 0.20946488 0.056017579 0.12454297 0.44783409 -185.64171 0 1107900 -185.64171 -185.64171 0.10588415 0.1094986 0.032853174 0.17530069 -185.64171 0 1108000 -185.64171 -185.64171 -0.017700666 -0.022887331 -0.024718826 -0.0054958408 -185.64171 0 1108100 -185.64171 -185.64171 -0.0025820264 -0.00073015016 -0.0045039487 -0.0025119804 -185.64171 0 1108200 -185.64171 -185.64171 3.1693517e-06 -6.8543743e-05 0.00013623081 -5.817901e-05 -185.64171 0 1108300 -185.64171 -185.64171 1.7062615e-07 3.85014e-07 -2.8244174e-07 4.0930618e-07 -185.64171 0 1108400 -185.64171 -185.64171 3.0013517e-08 -4.9499308e-08 -7.1059071e-08 2.1059893e-07 -185.64171 0 1108500 -185.64171 -185.64171 8.6883515e-09 2.6632214e-08 2.1355723e-09 -2.7027315e-09 -185.64171 0 1108600 -185.64171 -185.64171 -2.3842075e-09 -2.5128822e-09 -5.7726166e-09 1.1328762e-09 -185.64171 0 1108650 -185.64171 -185.64171 -5.8365691e-10 -9.8021247e-10 -3.6826106e-10 -4.024972e-10 -185.64171 0 Loop time of 13.7231 on 1 procs for 998 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 = -185.641466312 -185.641706684 -185.641706684 Force two-norm initial, final = 0.347074 4.96306e-12 Force max component initial, final = 0.250655 4.08495e-12 Final line search alpha, max atom move = 1 4.08495e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.209 | 12.209 | 12.209 | 0.0 | 88.96 Neigh | 0.3456 | 0.3456 | 0.3456 | 0.0 | 2.52 Comm | 0.33442 | 0.33442 | 0.33442 | 0.0 | 2.44 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0022256 | 0.0022256 | 0.0022256 | 0.0 | 0.02 Other | | 0.8317 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 93 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 : 1108650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108650 -185.6513 -185.6513 -3.2276408 58.200773 -51.792008 -16.091687 -185.6513 0 1108700 -185.65143 -185.65143 1.0033357 1.6538132 0.88685235 0.46934144 -185.65143 0 1108800 -185.65143 -185.65143 -0.028305052 0.044061978 -0.10317082 -0.025806314 -185.65143 0 1108900 -185.65143 -185.65143 -0.0027805438 0.015529541 0.0085232378 -0.03239441 -185.65143 0 1109000 -185.65143 -185.65143 -0.00084516677 0.00016519918 -0.0016343162 -0.0010663832 -185.65143 0 1109093 -185.65143 -185.65143 -5.0309753e-08 7.6164692e-07 6.6971822e-08 -9.7954801e-07 -185.65143 0 Loop time of 6.00911 on 1 procs for 443 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.651299366 -185.651432127 -185.651432127 Force two-norm initial, final = 0.331941 4.26648e-08 Force max component initial, final = 0.242639 8.46002e-09 Final line search alpha, max atom move = 0.5 4.23001e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2185 | 5.2185 | 5.2185 | 0.0 | 86.84 Neigh | 0.21664 | 0.21664 | 0.21664 | 0.0 | 3.61 Comm | 0.25326 | 0.25326 | 0.25326 | 0.0 | 4.21 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.02 Other | | 0.3196 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 1109093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109093 -185.64914 -185.64914 0.85387523 51.810588 -52.821375 3.5724124 -185.64914 0 1109100 -185.64922 -185.64922 -0.44215472 -0.080035302 -0.93770062 -0.30872823 -185.64922 0 1109200 -185.64922 -185.64922 0.12647608 0.41517909 0.070098644 -0.10584951 -185.64922 0 1109300 -185.64922 -185.64922 -0.10667095 -0.21191534 -0.27023101 0.16213349 -185.64922 0 1109400 -185.64922 -185.64922 0.22113274 0.21226396 0.31542208 0.13571217 -185.64922 0 1109500 -185.64922 -185.64922 -0.033298905 0.1330833 0.0010807129 -0.23406073 -185.64922 0 1109600 -185.64922 -185.64922 -0.0091151143 -0.01065876 -0.024720476 0.0080338928 -185.64922 0 1109700 -185.64922 -185.64922 -0.030478423 -0.0011419694 -0.030452883 -0.059840415 -185.64922 0 1109800 -185.64922 -185.64922 -0.0027840593 -0.013415246 -0.012535037 0.017598105 -185.64922 0 1109900 -185.64922 -185.64922 -0.0034756209 -0.0027017883 -0.0042620303 -0.003463044 -185.64922 0 1110000 -185.64922 -185.64922 -2.6791192e-06 1.5470206e-05 9.1677882e-06 -3.2675352e-05 -185.64922 0 1110100 -185.64922 -185.64922 -3.4982431e-08 -6.8890585e-07 1.0696739e-06 -4.8571536e-07 -185.64922 0 1110200 -185.64922 -185.64922 -8.3527499e-07 -5.7437061e-07 -1.0977185e-06 -8.3373582e-07 -185.64922 0 1110300 -185.64922 -185.64922 -1.5369282e-06 -6.331102e-07 -1.5112781e-06 -2.4663964e-06 -185.64922 0 1110400 -185.64922 -185.64922 -3.7651833e-07 -9.6889153e-08 -1.9760448e-07 -8.3506137e-07 -185.64922 0 1110492 -185.64922 -185.64922 -1.8169968e-07 -3.3211253e-07 -5.1681279e-07 3.0382628e-07 -185.64922 0 Loop time of 18.4534 on 1 procs for 1399 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 = -185.649140919 -185.649223879 -185.649223879 Force two-norm initial, final = 0.30887 4.68146e-09 Force max component initial, final = 0.220207 2.15529e-09 Final line search alpha, max atom move = 1 2.15529e-09 Iterations, force evaluations = 1399 2797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.849 | 16.849 | 16.849 | 0.0 | 91.31 Neigh | 0.026386 | 0.026386 | 0.026386 | 0.0 | 0.14 Comm | 0.41876 | 0.41876 | 0.41876 | 0.0 | 2.27 Output | 0.020935 | 0.020935 | 0.020935 | 0.0 | 0.11 Modify | 0.0028844 | 0.0028844 | 0.0028844 | 0.0 | 0.02 Other | | 1.135 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 1110492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110492 -185.63234 -185.63234 5.7946232 41.230951 -51.77985 27.932769 -185.63234 0 1110500 -185.63249 -185.63249 -5.7978261 -18.726978 3.1200135 -1.7865141 -185.63249 0 1110600 -185.63254 -185.63254 0.65065706 1.2838659 1.5247411 -0.85663583 -185.63254 0 1110700 -185.63254 -185.63254 0.092299235 0.13669282 0.18868725 -0.048482359 -185.63254 0 1110800 -185.63254 -185.63254 0.17891624 0.077481998 0.13633791 0.32292882 -185.63254 0 1110900 -185.63254 -185.63254 -0.01586525 -0.029769341 -0.0026875646 -0.015138844 -185.63254 0 1110974 -185.63254 -185.63254 -0.0013667708 -0.002044376 -0.00090884281 -0.0011470935 -185.63254 0 Loop time of 6.83208 on 1 procs for 482 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 = -185.632341678 -185.632544651 -185.632544651 Force two-norm initial, final = 0.300429 1.25878e-05 Force max component initial, final = 0.215866 8.52108e-06 Final line search alpha, max atom move = 1 8.52108e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0665 | 6.0665 | 6.0665 | 0.0 | 88.79 Neigh | 0.27885 | 0.27885 | 0.27885 | 0.0 | 4.08 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 1.66 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.041798 | 0.041798 | 0.041798 | 0.0 | 0.61 Other | | 0.3316 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 1110974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110974 -185.59974 -185.59974 5.0344351 24.896887 -50.867792 41.07421 -185.59974 0 1111000 -185.60016 -185.60016 1.2909272 2.2390761 -1.6088164 3.2425218 -185.60016 0 1111100 -185.6002 -185.6002 -0.76182496 -0.62256399 -0.40995323 -1.2529577 -185.6002 0 1111200 -185.60022 -185.60022 -0.26284089 -0.47961548 0.12394935 -0.43285654 -185.60022 0 1111300 -185.60022 -185.60022 -0.1929282 -0.30931782 -0.16731337 -0.10215342 -185.60022 0 1111400 -185.60022 -185.60022 0.033244518 0.057454471 0.019337587 0.022941495 -185.60022 0 1111500 -185.60022 -185.60022 0.036012874 0.016275089 -0.0027627745 0.094526309 -185.60022 0 1111600 -185.60022 -185.60022 0.0081169869 -0.010547234 0.027210335 0.0076878599 -185.60022 0 1111700 -185.60022 -185.60022 0.046643248 0.16486701 -0.037584585 0.012647318 -185.60022 0 1111800 -185.60022 -185.60022 0.00017816169 0.00078413956 -0.0041160467 0.0038663922 -185.60022 0 1111900 -185.60022 -185.60022 0.00097764726 -0.00038344193 0.0023075682 0.0010088155 -185.60022 0 1112000 -185.60022 -185.60022 9.3313054e-06 2.5948478e-05 -1.0873874e-05 1.2919312e-05 -185.60022 0 1112100 -185.60022 -185.60022 3.1873345e-08 9.71722e-08 1.8821928e-07 -1.8977144e-07 -185.60022 0 1112200 -185.60022 -185.60022 2.2274781e-09 1.2638831e-10 7.0490395e-09 -4.9299336e-10 -185.60022 0 1112300 -185.60022 -185.60022 -9.4601812e-10 -1.5110191e-09 5.098244e-10 -1.8368597e-09 -185.60022 0 1112336 -185.60022 -185.60022 -3.1379011e-09 9.9125731e-10 -2.5507511e-09 -7.8542096e-09 -185.60022 0 Loop time of 18.8502 on 1 procs for 1362 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 = -185.599744048 -185.600216675 -185.600216675 Force two-norm initial, final = 0.294953 3.60596e-11 Force max component initial, final = 0.212074 3.27408e-11 Final line search alpha, max atom move = 1 3.27408e-11 Iterations, force evaluations = 1362 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.9 | 16.9 | 16.9 | 0.0 | 89.65 Neigh | 0.63142 | 0.63142 | 0.63142 | 0.0 | 3.35 Comm | 0.36359 | 0.36359 | 0.36359 | 0.0 | 1.93 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.00 Modify | 0.0028722 | 0.0028722 | 0.0028722 | 0.0 | 0.02 Other | | 0.952 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 1112336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112336 -185.55167 -185.55167 16.386808 11.551968 -44.413739 82.022195 -185.55167 0 1112400 -185.55281 -185.55281 -0.14361387 0.40165227 0.33661261 -1.1691065 -185.55281 0 1112500 -185.55284 -185.55284 -0.51205052 -0.64915989 -0.3575349 -0.52945678 -185.55284 0 1112600 -185.55285 -185.55285 0.30860122 0.37755541 0.49289071 0.055357524 -185.55285 0 1112700 -185.55285 -185.55285 -0.015169871 -0.2271109 0.10107768 0.080523606 -185.55285 0 1112800 -185.55285 -185.55285 0.028646909 0.036588835 0.0011076154 0.048244278 -185.55285 0 1112839 -185.55285 -185.55285 0.0011401382 0.0017361916 -0.0024408956 0.0041251187 -185.55285 0 Loop time of 7.45175 on 1 procs for 503 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 = -185.551671241 -185.552847435 -185.552847435 Force two-norm initial, final = 0.39759 3.52345e-05 Force max component initial, final = 0.341975 1.71955e-05 Final line search alpha, max atom move = 1 1.71955e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.294 | 6.294 | 6.294 | 0.0 | 84.46 Neigh | 0.57127 | 0.57127 | 0.57127 | 0.0 | 7.67 Comm | 0.12765 | 0.12765 | 0.12765 | 0.0 | 1.71 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.022011 | 0.022011 | 0.022011 | 0.0 | 0.30 Other | | 0.4366 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 159 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 : 1112839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112839 -185.49038 -185.49038 15.080205 -6.9324308 -40.81189 92.984936 -185.49038 0 1112900 -185.49217 -185.49217 -2.9151347 -3.7471461 -2.0615217 -2.9367364 -185.49217 0 1113000 -185.49223 -185.49223 -4.4940195 -4.3477888 -5.1963661 -3.9379037 -185.49223 0 1113100 -185.49224 -185.49224 3.9894792e-05 0.41709002 -0.087443401 -0.32952694 -185.49224 0 1113200 -185.49224 -185.49224 0.080312334 -0.25584777 0.44347137 0.053313401 -185.49224 0 1113300 -185.49224 -185.49224 0.011459482 0.084272713 -0.021002584 -0.028891684 -185.49224 0 1113400 -185.49224 -185.49224 0.0011002231 -0.0041982893 0.0043286611 0.0031702973 -185.49224 0 1113500 -185.49224 -185.49224 0.00012690109 0.00010210741 0.00011326738 0.00016532849 -185.49224 0 1113600 -185.49224 -185.49224 -2.788687e-06 -1.2049681e-05 -9.3815534e-06 1.3065173e-05 -185.49224 0 1113700 -185.49224 -185.49224 -6.0119333e-06 -6.0334755e-06 -1.017245e-05 -1.8298741e-06 -185.49224 0 1113800 -185.49224 -185.49224 -5.6392168e-08 -5.9181421e-07 -1.9861491e-06 2.4087868e-06 -185.49224 0 1113900 -185.49224 -185.49224 3.7073361e-09 1.9707015e-07 -1.5280789e-07 -3.3140253e-08 -185.49224 0 1114000 -185.49224 -185.49224 -3.725535e-09 4.3398914e-08 -4.1188667e-08 -1.3386852e-08 -185.49224 0 1114100 -185.49224 -185.49224 -4.2985599e-09 -1.6850433e-08 -1.2745507e-08 1.670026e-08 -185.49224 0 1114200 -185.49224 -185.49224 3.8176083e-10 9.1169569e-11 1.0083497e-09 4.5763194e-11 -185.49224 0 1114300 -185.49224 -185.49224 -1.6242295e-09 -7.4750432e-10 -7.8569045e-10 -3.3394936e-09 -185.49224 0 1114400 -185.49224 -185.49224 5.1244751e-10 5.7431562e-10 7.7207839e-10 1.9094851e-10 -185.49224 0 1114500 -185.49224 -185.49224 -3.2857593e-10 -3.3183935e-10 -9.5136384e-11 -5.5875206e-10 -185.49224 0 1114518 -185.49224 -185.49224 2.8277133e-10 7.9895916e-10 7.1552093e-11 -2.2197256e-11 -185.49224 0 Loop time of 23.1197 on 1 procs for 1679 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 = -185.490383348 -185.492241122 -185.492241122 Force two-norm initial, final = 0.43297 3.40292e-12 Force max component initial, final = 0.387737 3.33242e-12 Final line search alpha, max atom move = 1 3.33242e-12 Iterations, force evaluations = 1679 3357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.316 | 20.316 | 20.316 | 0.0 | 87.87 Neigh | 0.69513 | 0.69513 | 0.69513 | 0.0 | 3.01 Comm | 0.61132 | 0.61132 | 0.61132 | 0.0 | 2.64 Output | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.00 Modify | 0.019901 | 0.019901 | 0.019901 | 0.0 | 0.09 Other | | 1.477 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 1114518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114518 -185.41938 -185.41938 22.750648 -14.253657 -31.198581 113.70418 -185.41938 0 1114600 -185.4217 -185.4217 1.4308347 0.60575539 0.54211392 3.1446347 -185.4217 0 1114700 -185.4218 -185.4218 -1.4432012 -2.1545973 -2.1559183 -0.019088101 -185.4218 0 1114800 -185.4218 -185.4218 0.18079834 0.25305835 0.076535274 0.2128014 -185.4218 0 1114900 -185.4218 -185.4218 -0.19345913 -0.20144681 -0.13152366 -0.24740693 -185.4218 0 1115000 -185.4218 -185.4218 0.08353671 0.09667304 0.12941993 0.024517162 -185.4218 0 1115100 -185.4218 -185.4218 -0.10534456 -0.21219709 -0.11085384 0.0070172552 -185.4218 0 1115200 -185.4218 -185.4218 -0.062570537 -0.050660067 -0.040652967 -0.096398576 -185.4218 0 1115300 -185.4218 -185.4218 0.0065031995 0.0063052111 0.0062531074 0.0069512801 -185.4218 0 1115400 -185.4218 -185.4218 -0.00011006935 -5.8563663e-05 -7.5978095e-05 -0.00019566629 -185.4218 0 1115426 -185.4218 -185.4218 4.2325951e-05 0.00021200519 1.2818332e-05 -9.7845666e-05 -185.4218 0 Loop time of 12.9683 on 1 procs for 908 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 = -185.419383942 -185.421803177 -185.421803177 Force two-norm initial, final = 0.505628 9.89714e-07 Force max component initial, final = 0.474223 8.84512e-07 Final line search alpha, max atom move = 1 8.84512e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.541 | 10.541 | 10.541 | 0.0 | 81.28 Neigh | 0.91217 | 0.91217 | 0.91217 | 0.0 | 7.03 Comm | 0.40854 | 0.40854 | 0.40854 | 0.0 | 3.15 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.022247 | 0.022247 | 0.022247 | 0.0 | 0.17 Other | | 1.084 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 189 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 : 1115426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115426 -185.34247 -185.34247 31.1988 -30.798079 -25.171384 149.56586 -185.34247 0 1115500 -185.34558 -185.34558 3.5274465 2.6101997 4.7818008 3.1903389 -185.34558 0 1115600 -185.34567 -185.34567 0.86716259 0.91861679 1.1795626 0.50330837 -185.34567 0 1115700 -185.34568 -185.34568 -0.36919013 -0.23195943 -0.16194603 -0.71366492 -185.34568 0 1115800 -185.34568 -185.34568 0.11907079 0.16162513 -0.015395345 0.21098258 -185.34568 0 1115900 -185.34568 -185.34568 -0.011984546 0.07994468 -0.096874756 -0.019023563 -185.34568 0 1116000 -185.34568 -185.34568 -0.0049771793 0.0014728229 0.0010334029 -0.017437764 -185.34568 0 1116100 -185.34568 -185.34568 -4.2096647e-05 -0.000140028 -2.0081249e-05 3.3819303e-05 -185.34568 0 1116132 -185.34568 -185.34568 5.2501841e-08 2.0900696e-07 2.908026e-07 -3.4230404e-07 -185.34568 0 Loop time of 10.3473 on 1 procs for 706 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.34246759 -185.345680494 -185.345680494 Force two-norm initial, final = 0.655433 2.51848e-07 Force max component initial, final = 0.623931 6.72239e-08 Final line search alpha, max atom move = 0.5 3.36119e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5696 | 8.5696 | 8.5696 | 0.0 | 82.82 Neigh | 0.82882 | 0.82882 | 0.82882 | 0.0 | 8.01 Comm | 0.16406 | 0.16406 | 0.16406 | 0.0 | 1.59 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.021942 | 0.021942 | 0.021942 | 0.0 | 0.21 Other | | 0.7626 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 193 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 : 1116132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116132 -185.26444 -185.26444 36.082465 -26.383281 -16.753233 151.38391 -185.26444 0 1116200 -185.26774 -185.26774 -5.3843115 -8.8130273 -4.4776502 -2.8622571 -185.26774 0 1116300 -185.26789 -185.26789 2.3763203 0.54172674 0.61910084 5.9681333 -185.26789 0 1116400 -185.26793 -185.26793 1.8058072 -0.069035152 -0.91672546 6.4031822 -185.26793 0 1116500 -185.26795 -185.26795 0.20302065 0.1847634 0.33792033 0.086378214 -185.26795 0 1116600 -185.26795 -185.26795 -0.039806989 -0.44548514 0.27834097 0.047723208 -185.26795 0 1116700 -185.26795 -185.26795 -0.14121291 0.051473134 -0.10455148 -0.37056038 -185.26795 0 1116800 -185.26795 -185.26795 0.1017669 0.24730297 -0.0033902412 0.061387973 -185.26795 0 1116900 -185.26795 -185.26795 0.019774549 0.022386048 0.0078146073 0.029122992 -185.26795 0 1117000 -185.26795 -185.26795 0.026657553 0.014040678 0.012339128 0.053592854 -185.26795 0 1117100 -185.26795 -185.26795 0.023138168 0.029209271 -0.0089741428 0.049179376 -185.26795 0 1117200 -185.26795 -185.26795 0.00019952922 -0.002049974 0.0014147777 0.001233784 -185.26795 0 1117300 -185.26795 -185.26795 6.0641054e-05 -0.0002973538 0.00022421151 0.00025506545 -185.26795 0 1117376 -185.26795 -185.26795 -2.4774116e-05 0.0013409745 0.00097828387 -0.0023935807 -185.26795 0 Loop time of 19.3786 on 1 procs for 1244 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 = -185.264437467 -185.267948617 -185.267948617 Force two-norm initial, final = 0.655543 1.22151e-05 Force max component initial, final = 0.631699 9.98618e-06 Final line search alpha, max atom move = 1 9.98618e-06 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.21 | 15.21 | 15.21 | 0.0 | 78.49 Neigh | 2.6475 | 2.6475 | 2.6475 | 0.0 | 13.66 Comm | 0.58741 | 0.58741 | 0.58741 | 0.0 | 3.03 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.00 Modify | 0.002624 | 0.002624 | 0.002624 | 0.0 | 0.01 Other | | 0.9306 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 574 Dangerous builds = 508 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117376 -185.18914 -185.18914 39.409012 -31.872366 -16.407036 166.50644 -185.18914 0 1117400 -185.19203 -185.19203 -5.6702986 -9.3568829 -7.5518338 -0.10217924 -185.19203 0 1117500 -185.19247 -185.19247 -3.0155957 -0.4818195 -1.7984312 -6.7665365 -185.19247 0 1117600 -185.19255 -185.19255 -4.8668369 -3.8613145 -3.0013566 -7.7378395 -185.19255 0 1117700 -185.19261 -185.19261 -1.5171245 -0.89335001 -1.1514139 -2.5066097 -185.19261 0 1117800 -185.19261 -185.19261 -0.23980251 -0.44238623 -0.048202884 -0.2288184 -185.19261 0 1117900 -185.19261 -185.19261 0.069043297 0.085563528 0.050700704 0.070865658 -185.19261 0 1118000 -185.19261 -185.19261 0.052067277 0.093844679 0.017483344 0.044873807 -185.19261 0 1118100 -185.19261 -185.19261 0.045916033 0.3186004 0.099724417 -0.28057672 -185.19261 0 1118200 -185.19261 -185.19261 0.017012682 0.041902223 -0.036758924 0.045894748 -185.19261 0 1118300 -185.19261 -185.19261 -0.032653351 -0.0034361488 -0.069976882 -0.024547021 -185.19261 0 1118400 -185.19261 -185.19261 -0.015660281 -0.0085676655 -0.03041619 -0.0079969871 -185.19261 0 1118500 -185.19261 -185.19261 -0.0054446105 -0.0053058125 -0.006159249 -0.0048687701 -185.19261 0 1118589 -185.19261 -185.19261 -1.1494201e-06 -2.8637097e-06 -3.7752062e-06 3.1906556e-06 -185.19261 0 Loop time of 18.4387 on 1 procs for 1213 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 = -185.189139866 -185.192611228 -185.192611228 Force two-norm initial, final = 0.720348 3.17871e-08 Force max component initial, final = 0.695077 1.57654e-08 Final line search alpha, max atom move = 1 1.57654e-08 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.556 | 14.556 | 14.556 | 0.0 | 78.94 Neigh | 2.2635 | 2.2635 | 2.2635 | 0.0 | 12.28 Comm | 0.63306 | 0.63306 | 0.63306 | 0.0 | 3.43 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0025454 | 0.0025454 | 0.0025454 | 0.0 | 0.01 Other | | 0.9836 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 486 Dangerous builds = 391 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118589 -185.20196 -185.20196 -5.3013902 -0.61406818 3.1158954 -18.405998 -185.20196 0 1118600 -185.20199 -185.20199 5.1696635 6.9898424 2.2608617 6.2582864 -185.20199 0 1118700 -185.202 -185.202 -0.00130254 0.19480279 -0.13101578 -0.067694628 -185.202 0 1118800 -185.20201 -185.20201 0.06810464 -0.14070413 0.076101117 0.26891693 -185.20201 0 1118900 -185.20201 -185.20201 -0.045651394 -0.028506057 -0.043851926 -0.0645962 -185.20201 0 1119000 -185.20201 -185.20201 -0.020864504 -0.026786068 -0.016807913 -0.018999532 -185.20201 0 1119100 -185.20201 -185.20201 -0.00073300747 -0.0042962159 -0.0022433443 0.0043405378 -185.20201 0 1119200 -185.20201 -185.20201 0.0018938942 -0.0013208492 0.0022057767 0.0047967551 -185.20201 0 1119300 -185.20201 -185.20201 0.0016860047 0.0019317844 0.0019378724 0.0011883573 -185.20201 0 1119371 -185.20201 -185.20201 4.3759619e-07 1.2018073e-07 1.7524322e-06 -5.5982439e-07 -185.20201 0 Loop time of 10.401 on 1 procs for 782 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.201956754 -185.202005585 -185.202005585 Force two-norm initial, final = 0.0792272 1.3194e-07 Force max component initial, final = 0.0768645 3.33498e-08 Final line search alpha, max atom move = 0.5 1.66749e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4108 | 9.4108 | 9.4108 | 0.0 | 90.48 Neigh | 0.14291 | 0.14291 | 0.14291 | 0.0 | 1.37 Comm | 0.33771 | 0.33771 | 0.33771 | 0.0 | 3.25 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.02 Other | | 0.5077 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119371 -185.12947 -185.12947 25.194489 -47.021126 -12.065979 134.67057 -185.12947 0 1119400 -185.13188 -185.13188 0.40224805 -0.37036296 -2.5406197 4.1177269 -185.13188 0 1119500 -185.13212 -185.13212 -1.001752 -0.16030478 -0.48479836 -2.360153 -185.13212 0 1119600 -185.13216 -185.13216 -2.5885042 -2.0495643 -1.66978 -4.0461683 -185.13216 0 1119700 -185.13217 -185.13217 -0.78603227 -0.39809774 -0.57002906 -1.38997 -185.13217 0 1119800 -185.13217 -185.13217 0.034551428 0.59616512 0.042937019 -0.53544786 -185.13217 0 1119900 -185.13218 -185.13218 0.047445419 0.043119149 0.047954108 0.051263 -185.13218 0 1120000 -185.13218 -185.13218 0.017283207 0.029046829 0.016099307 0.0067034843 -185.13218 0 1120100 -185.13218 -185.13218 0.00023751267 0.00034403528 0.000316191 5.2311724e-05 -185.13218 0 1120126 -185.13218 -185.13218 2.6529402e-06 -6.7267321e-05 6.4366246e-05 1.0859896e-05 -185.13218 0 Loop time of 12.185 on 1 procs for 755 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 = -185.129472273 -185.132175116 -185.132175116 Force two-norm initial, final = 0.606903 4.88585e-07 Force max component initial, final = 0.562363 2.81055e-07 Final line search alpha, max atom move = 1 2.81055e-07 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.102 | 9.102 | 9.102 | 0.0 | 74.70 Neigh | 1.8628 | 1.8628 | 1.8628 | 0.0 | 15.29 Comm | 0.43679 | 0.43679 | 0.43679 | 0.0 | 3.58 Output | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.18 Modify | 0.022797 | 0.022797 | 0.022797 | 0.0 | 0.19 Other | | 0.7392 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 419 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120126 -185.06696 -185.06696 22.786342 -46.446363 -7.7635444 122.56893 -185.06696 0 1120200 -185.06899 -185.06899 4.9235855 4.1744077 5.6095523 4.9867966 -185.06899 0 1120300 -185.06904 -185.06904 3.0248909 1.9030906 1.4113767 5.7602055 -185.06904 0 1120400 -185.06909 -185.06909 1.5860528 0.77265999 1.1265198 2.8589786 -185.06909 0 1120500 -185.0691 -185.0691 0.18659992 0.24379796 0.047160013 0.26884179 -185.0691 0 1120600 -185.0691 -185.0691 -0.096446828 -0.085122807 0.19065459 -0.39487226 -185.0691 0 1120700 -185.0691 -185.0691 0.012000074 -0.16451918 0.038075374 0.16244403 -185.0691 0 1120800 -185.0691 -185.0691 0.064384157 0.16287612 0.016968937 0.013307418 -185.0691 0 1120900 -185.0691 -185.0691 0.030116296 0.049644057 -0.057394963 0.098099795 -185.0691 0 1120974 -185.0691 -185.0691 0.00040083254 7.04446e-05 0.0017789531 -0.00064690008 -185.0691 0 Loop time of 13.5001 on 1 procs for 848 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 = -185.066961644 -185.069099397 -185.069099397 Force two-norm initial, final = 0.556645 1.9503e-05 Force max component initial, final = 0.51199 7.43228e-06 Final line search alpha, max atom move = 1 7.43228e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.612 | 10.612 | 10.612 | 0.0 | 78.61 Neigh | 1.7717 | 1.7717 | 1.7717 | 0.0 | 13.12 Comm | 0.43019 | 0.43019 | 0.43019 | 0.0 | 3.19 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.01 Other | | 0.6837 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 442 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120974 -185.01249 -185.01249 11.870584 -56.066464 -6.7698481 98.448064 -185.01249 0 1121000 -185.0138 -185.0138 -9.7388333 -6.3418356 -24.194809 1.3201449 -185.0138 0 1121100 -185.01394 -185.01394 -1.87259 -7.194633 -1.0041946 2.5810577 -185.01394 0 1121200 -185.01396 -185.01396 0.45768072 0.064831868 0.48529794 0.82291234 -185.01396 0 1121300 -185.01397 -185.01397 0.079124397 0.13052586 -0.041183262 0.14803059 -185.01397 0 1121400 -185.01397 -185.01397 -0.029101195 -0.036013454 -0.01539563 -0.035894501 -185.01397 0 1121500 -185.01397 -185.01397 -0.0044735928 0.010203223 -0.030881545 0.0072575436 -185.01397 0 1121600 -185.01397 -185.01397 -0.00069175135 -0.0011129348 -0.0014649205 0.00050260126 -185.01397 0 1121700 -185.01397 -185.01397 0.00030862877 0.00049216125 0.00052486804 -9.1142997e-05 -185.01397 0 1121800 -185.01397 -185.01397 -5.2588914e-07 -9.5323694e-07 -9.7062776e-07 3.4619727e-07 -185.01397 0 1121900 -185.01397 -185.01397 -1.0332529e-07 -1.6184654e-07 -8.9172695e-08 -5.8956633e-08 -185.01397 0 1122000 -185.01397 -185.01397 1.3517208e-09 2.6624902e-09 1.8379534e-10 1.2088768e-09 -185.01397 0 1122023 -185.01397 -185.01397 1.3001923e-09 1.5007523e-09 -1.4021469e-10 2.5400392e-09 -185.01397 0 Loop time of 14.9378 on 1 procs for 1049 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 = -185.012492692 -185.013965314 -185.013965314 Force two-norm initial, final = 0.481028 1.34552e-11 Force max component initial, final = 0.411333 1.06109e-11 Final line search alpha, max atom move = 1 1.06109e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.502 | 12.502 | 12.502 | 0.0 | 83.69 Neigh | 1.0213 | 1.0213 | 1.0213 | 0.0 | 6.84 Comm | 0.3259 | 0.3259 | 0.3259 | 0.0 | 2.18 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0021904 | 0.0021904 | 0.0021904 | 0.0 | 0.01 Other | | 1.086 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 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 : 1122023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122023 -184.96741 -184.96741 8.4349892 -47.995686 -10.094397 83.395051 -184.96741 0 1122100 -184.96837 -184.96837 2.1264111 1.0116403 3.7105059 1.6570872 -184.96837 0 1122200 -184.96841 -184.96841 0.73556223 0.30431871 0.30970972 1.5926582 -184.96841 0 1122300 -184.96841 -184.96841 -0.060106415 0.25843452 0.28530565 -0.72405942 -184.96841 0 1122400 -184.96841 -184.96841 0.033648576 0.025181291 0.0014153073 0.074349129 -184.96841 0 1122500 -184.96841 -184.96841 0.00032384278 -0.00032401049 0.00059106883 0.00070447001 -184.96841 0 1122600 -184.96841 -184.96841 0.011819398 0.0084207194 0.01857268 0.0084647948 -184.96841 0 1122700 -184.96841 -184.96841 0.00011966072 -1.8951126e-05 0.00056453005 -0.00018659678 -184.96841 0 1122746 -184.96841 -184.96841 8.5237364e-07 7.5290009e-07 1.2038085e-06 6.0041231e-07 -184.96841 0 Loop time of 10.2493 on 1 procs for 723 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.967406564 -184.968414338 -184.968414338 Force two-norm initial, final = 0.409679 3.32672e-07 Force max component initial, final = 0.348491 5.56597e-08 Final line search alpha, max atom move = 0.5 2.78299e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3795 | 8.3795 | 8.3795 | 0.0 | 81.76 Neigh | 0.91475 | 0.91475 | 0.91475 | 0.0 | 8.93 Comm | 0.29021 | 0.29021 | 0.29021 | 0.0 | 2.83 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.01 Other | | 0.6629 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 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 : 1122746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122746 -184.93259 -184.93259 14.921499 -27.135644 2.6182368 69.281902 -184.93259 0 1122800 -184.93324 -184.93324 5.0935576 8.0566667 10.785677 -3.5616712 -184.93324 0 1122900 -184.93327 -184.93327 -0.47830897 -0.8535564 -0.41024222 -0.17112828 -184.93327 0 1123000 -184.93328 -184.93328 -0.13102743 -0.17041461 -0.1753014 -0.04736627 -184.93328 0 1123100 -184.93328 -184.93328 -0.088272536 -0.12766815 -0.066410261 -0.070739193 -184.93328 0 1123200 -184.93328 -184.93328 0.023948475 0.039978942 0.013745371 0.01812111 -184.93328 0 1123300 -184.93328 -184.93328 -0.021940262 -0.054156058 -0.023698316 0.01203359 -184.93328 0 1123400 -184.93328 -184.93328 0.012160817 0.0082768998 0.017181963 0.011023589 -184.93328 0 1123500 -184.93328 -184.93328 0.0018165927 0.0082709584 -0.0041310296 0.0013098494 -184.93328 0 1123600 -184.93328 -184.93328 -2.9074654e-07 1.6366061e-05 -5.6890323e-06 -1.1549269e-05 -184.93328 0 1123700 -184.93328 -184.93328 -2.0121531e-08 2.4403899e-07 -2.0395844e-07 -1.0044515e-07 -184.93328 0 1123793 -184.93328 -184.93328 7.8734792e-09 1.7500913e-08 5.6799739e-09 4.3955019e-10 -184.93328 0 Loop time of 13.6607 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 = -184.932592219 -184.933277395 -184.933277395 Force two-norm initial, final = 0.315567 1.66032e-10 Force max component initial, final = 0.289548 7.31619e-11 Final line search alpha, max atom move = 1 7.31619e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.756 | 11.756 | 11.756 | 0.0 | 86.06 Neigh | 0.48265 | 0.48265 | 0.48265 | 0.0 | 3.53 Comm | 0.34221 | 0.34221 | 0.34221 | 0.0 | 2.51 Output | 0.020768 | 0.020768 | 0.020768 | 0.0 | 0.15 Modify | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.02 Other | | 1.057 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 119 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 : 1123793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123793 -184.90905 -184.90905 8.8493859 -23.5847 3.8379084 46.294949 -184.90905 0 1123800 -184.90925 -184.90925 -0.56018543 -0.29545299 -2.7464511 1.3613478 -184.90925 0 1123900 -184.90935 -184.90935 -0.29769471 -0.98567313 0.41164068 -0.31905167 -184.90935 0 1124000 -184.90935 -184.90935 -0.16191139 0.082301505 -0.31608423 -0.25195146 -184.90935 0 1124100 -184.90935 -184.90935 0.10430989 0.10714137 0.17633882 0.029449469 -184.90935 0 1124200 -184.90935 -184.90935 -0.0032408191 0.00086569081 -0.0025992567 -0.0079888914 -184.90935 0 1124300 -184.90935 -184.90935 -0.00073565794 0.0030683608 -0.0089247957 0.0036494611 -184.90935 0 1124400 -184.90935 -184.90935 -0.00093263381 -0.00027509992 -0.0015935863 -0.00092921518 -184.90935 0 1124500 -184.90935 -184.90935 5.2531415e-06 9.096014e-06 4.4025782e-06 2.2608322e-06 -184.90935 0 1124516 -184.90935 -184.90935 2.9548251e-07 2.5383711e-07 3.0860111e-07 3.2400932e-07 -184.90935 0 Loop time of 9.36462 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 = linesearch alpha is zero Energy initial, next-to-last, final = -184.90904854 -184.909347687 -184.909347687 Force two-norm initial, final = 0.220615 1.98127e-08 Force max component initial, final = 0.193518 5.49038e-09 Final line search alpha, max atom move = 0.5 2.74519e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2508 | 8.2508 | 8.2508 | 0.0 | 88.11 Neigh | 0.14444 | 0.14444 | 0.14444 | 0.0 | 1.54 Comm | 0.25725 | 0.25725 | 0.25725 | 0.0 | 2.75 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.02 Other | | 0.7104 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124516 -184.89745 -184.89745 2.3254382 -11.299958 1.3126024 16.963671 -184.89745 0 1124600 -184.89753 -184.89753 0.20129047 -0.30432354 0.8540553 0.054139647 -184.89753 0 1124700 -184.89753 -184.89753 -0.097305634 -0.22956198 -0.20189823 0.13954332 -184.89753 0 1124800 -184.89753 -184.89753 -0.19668031 0.23276122 -0.11697166 -0.7058305 -184.89753 0 1124900 -184.89753 -184.89753 0.0015671426 -0.029988784 0.0018536245 0.032836587 -184.89753 0 1125000 -184.89753 -184.89753 0.003526721 -0.0016043275 0.0037226741 0.0084618163 -184.89753 0 1125100 -184.89753 -184.89753 -0.0069361151 -0.00022918528 -0.0072565544 -0.013322606 -184.89753 0 1125200 -184.89753 -184.89753 -0.0041320243 -0.0071587105 -0.0031393409 -0.0020980216 -184.89753 0 1125300 -184.89753 -184.89753 -5.7737781e-06 -2.6801953e-05 -3.6893015e-05 4.6373634e-05 -184.89753 0 1125400 -184.89753 -184.89753 -5.3181395e-08 -1.7844562e-07 -2.1980627e-08 4.0882061e-08 -184.89753 0 1125500 -184.89753 -184.89753 -6.5967298e-08 1.7855955e-07 -3.720463e-07 -4.4151465e-09 -184.89753 0 1125600 -184.89753 -184.89753 -2.0734752e-09 -1.7570666e-08 -2.4303945e-08 3.5654186e-08 -184.89753 0 1125700 -184.89753 -184.89753 -5.2076269e-10 5.8662737e-10 -4.5958048e-10 -1.6893349e-09 -184.89753 0 1125800 -184.89753 -184.89753 -1.3855928e-09 -2.5799236e-10 -2.4557795e-09 -1.4430066e-09 -184.89753 0 1125851 -184.89753 -184.89753 -7.8356405e-10 -1.4854382e-09 -2.8594941e-11 -8.3665898e-10 -184.89753 0 Loop time of 16.7782 on 1 procs for 1335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.897446957 -184.897532351 -184.897532351 Force two-norm initial, final = 0.0872101 7.26892e-12 Force max component initial, final = 0.0709172 6.21043e-12 Final line search alpha, max atom move = 1 6.21043e-12 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.047 | 15.047 | 15.047 | 0.0 | 89.68 Neigh | 0.12044 | 0.12044 | 0.12044 | 0.0 | 0.72 Comm | 0.50137 | 0.50137 | 0.50137 | 0.0 | 2.99 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0026937 | 0.0026937 | 0.0026937 | 0.0 | 0.02 Other | | 1.106 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 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 : 1125851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125851 -184.89787 -184.89787 -4.150441 -1.7989013 -5.5938835 -5.0585382 -184.89787 0 1125900 -184.89788 -184.89788 0.261394 0.93070235 -0.037222857 -0.10929749 -184.89788 0 1126000 -184.89789 -184.89789 -0.045692996 0.38652178 0.039240225 -0.562841 -184.89789 0 1126100 -184.89789 -184.89789 -0.022063079 -0.06328447 -0.075835587 0.072930819 -184.89789 0 1126200 -184.89789 -184.89789 0.062559673 0.10815115 -0.066600158 0.14612803 -184.89789 0 1126300 -184.89789 -184.89789 0.0017108919 -0.022089592 0.0089281533 0.018294115 -184.89789 0 1126400 -184.89789 -184.89789 6.8739425e-06 5.7003051e-05 -0.00038027485 0.00034389362 -184.89789 0 1126500 -184.89789 -184.89789 1.2815838e-05 -0.00069137694 -0.0010309434 0.0017607679 -184.89789 0 1126600 -184.89789 -184.89789 -2.3566802e-06 2.5734503e-07 -3.5414046e-06 -3.7859811e-06 -184.89789 0 1126700 -184.89789 -184.89789 -9.4095438e-09 1.783565e-08 -7.8560256e-08 3.2495975e-08 -184.89789 0 1126724 -184.89789 -184.89789 1.142548e-07 2.5152461e-07 9.6124052e-08 -4.8842498e-09 -184.89789 0 Loop time of 11.1301 on 1 procs for 873 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 = -184.89786988 -184.897888792 -184.897888792 Force two-norm initial, final = 0.033003 1.13359e-09 Force max component initial, final = 0.0233862 1.05149e-09 Final line search alpha, max atom move = 1 1.05149e-09 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.138 | 10.138 | 10.138 | 0.0 | 91.09 Neigh | 0.13276 | 0.13276 | 0.13276 | 0.0 | 1.19 Comm | 0.21016 | 0.21016 | 0.21016 | 0.0 | 1.89 Output | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.19 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.02 Other | | 0.6263 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126724 -184.91068 -184.91068 -4.7229672 17.814625 -8.6682792 -23.315248 -184.91068 0 1126800 -184.91079 -184.91079 -0.87007739 -4.7675916 -1.6721119 3.8294713 -184.91079 0 1126900 -184.9108 -184.9108 -0.35863163 -0.5879119 -0.59928882 0.11130584 -184.9108 0 1127000 -184.9108 -184.9108 0.70712118 0.76863226 0.59113319 0.76159808 -184.9108 0 1127100 -184.9108 -184.9108 -0.55866452 -0.67043762 -0.24314521 -0.76241073 -184.9108 0 1127200 -184.9108 -184.9108 0.014948606 0.035468432 0.00094945105 0.008427936 -184.9108 0 1127300 -184.9108 -184.9108 -0.0015132242 -0.0023605933 -0.00042720126 -0.001751878 -184.9108 0 1127400 -184.9108 -184.9108 -1.6556914e-05 0.00070292785 -0.0021097103 0.0013571117 -184.9108 0 1127500 -184.9108 -184.9108 -1.0959595e-07 2.0758663e-07 -4.361693e-07 -1.0020518e-07 -184.9108 0 1127566 -184.9108 -184.9108 1.0018207e-08 1.2972991e-08 8.6866089e-09 8.3950205e-09 -184.9108 0 Loop time of 10.9422 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 = -184.910676133 -184.910803533 -184.910803533 Force two-norm initial, final = 0.129304 7.85062e-11 Force max component initial, final = 0.0974678 5.42235e-11 Final line search alpha, max atom move = 1 5.42235e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4641 | 9.4641 | 9.4641 | 0.0 | 86.49 Neigh | 0.36894 | 0.36894 | 0.36894 | 0.0 | 3.37 Comm | 0.41628 | 0.41628 | 0.41628 | 0.0 | 3.80 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.02 Other | | 0.6908 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127566 -184.93527 -184.93527 -6.9219822 23.440217 -2.2489586 -41.957205 -184.93527 0 1127600 -184.93553 -184.93553 6.0150608 5.0017138 5.0787075 7.9647612 -184.93553 0 1127700 -184.93555 -184.93555 1.593463 0.95307016 0.99277908 2.8345397 -184.93555 0 1127800 -184.93556 -184.93556 0.91299369 0.55185795 0.54196287 1.6451603 -184.93556 0 1127900 -184.93556 -184.93556 -0.11381837 -0.36680216 -0.34361691 0.36896397 -184.93556 0 1128000 -184.93556 -184.93556 -0.15038411 -0.094220607 -0.22914605 -0.12778567 -184.93556 0 1128100 -184.93556 -184.93556 -0.12398586 -0.077638573 -0.26710346 -0.027215534 -184.93556 0 1128200 -184.93557 -184.93557 -0.022801871 0.04952757 -0.0012946772 -0.1166385 -184.93557 0 1128300 -184.93557 -184.93557 -0.084200903 -0.16786595 -0.21169738 0.12696062 -184.93557 0 1128400 -184.93557 -184.93557 0.014910432 0.018243223 0.024017859 0.0024702131 -184.93557 0 1128500 -184.93557 -184.93557 0.016844228 -0.025925886 -0.0027194504 0.079178022 -184.93557 0 1128600 -184.93557 -184.93557 -0.0095640633 -0.0093033115 -0.010441816 -0.0089470627 -184.93557 0 1128700 -184.93557 -184.93557 -0.00053373415 0.00072384217 -0.0035952408 0.0012701962 -184.93557 0 1128800 -184.93557 -184.93557 -5.3159331e-06 -6.3162912e-06 -4.3130599e-06 -5.3184481e-06 -184.93557 0 1128900 -184.93557 -184.93557 -4.4251981e-10 -8.925581e-10 1.9257207e-09 -2.360722e-09 -184.93557 0 1129000 -184.93557 -184.93557 -4.9130373e-09 -1.6490596e-09 8.4274526e-10 -1.3932797e-08 -184.93557 0 1129079 -184.93557 -184.93557 6.9793275e-10 6.5682186e-10 4.4944797e-10 9.8752841e-10 -184.93557 0 Loop time of 20.2787 on 1 procs for 1513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.935270176 -184.93556517 -184.93556517 Force two-norm initial, final = 0.20426 5.82576e-12 Force max component initial, final = 0.175386 4.12819e-12 Final line search alpha, max atom move = 1 4.12819e-12 Iterations, force evaluations = 1513 3026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.399 | 17.399 | 17.399 | 0.0 | 85.80 Neigh | 0.96311 | 0.96311 | 0.96311 | 0.0 | 4.75 Comm | 0.58403 | 0.58403 | 0.58403 | 0.0 | 2.88 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.00 Modify | 0.019454 | 0.019454 | 0.019454 | 0.0 | 0.10 Other | | 1.313 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 266 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129079 -184.97058 -184.97058 -10.559328 28.148944 -1.0718429 -58.755085 -184.97058 0 1129100 -184.97112 -184.97112 4.6447918 1.7314874 3.7173575 8.4855306 -184.97112 0 1129200 -184.97118 -184.97118 -0.47589279 -1.3743164 -0.29209018 0.23872821 -184.97118 0 1129300 -184.97118 -184.97118 -0.27845495 -0.15098913 -0.30477775 -0.37959797 -184.97118 0 1129400 -184.97119 -184.97119 0.051252812 0.056960572 0.13483191 -0.038034049 -184.97119 0 1129500 -184.97119 -184.97119 0.033703079 -0.056342016 -0.081863386 0.23931464 -184.97119 0 1129600 -184.97119 -184.97119 0.00041491943 0.0016883235 -0.00093918622 0.00049562103 -184.97119 0 1129700 -184.97119 -184.97119 5.8549664e-06 5.110991e-05 4.3242705e-05 -7.6787715e-05 -184.97119 0 1129800 -184.97119 -184.97119 2.5213656e-05 2.4399568e-05 2.4030344e-05 2.7211056e-05 -184.97119 0 1129849 -184.97119 -184.97119 -2.2665789e-08 -2.1014861e-08 -1.5690199e-08 -3.1292306e-08 -184.97119 0 Loop time of 10.1739 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.970580208 -184.971185445 -184.971185445 Force two-norm initial, final = 0.277013 1.97933e-09 Force max component initial, final = 0.245583 4.9906e-10 Final line search alpha, max atom move = 0.5 2.4953e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6841 | 8.6841 | 8.6841 | 0.0 | 85.36 Neigh | 0.4657 | 0.4657 | 0.4657 | 0.0 | 4.58 Comm | 0.38957 | 0.38957 | 0.38957 | 0.0 | 3.83 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 0.02 Other | | 0.6326 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 108 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 : 1129849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129849 -185.01604 -185.01604 -7.8648029 42.94905 14.638626 -81.182085 -185.01604 0 1129900 -185.01697 -185.01697 2.4711801 1.189971 2.6587279 3.5648414 -185.01697 0 1130000 -185.01702 -185.01702 -1.0289806 0.13721965 0.38439838 -3.6085598 -185.01702 0 1130100 -185.01704 -185.01704 0.10641801 0.13530919 0.15702757 0.02691728 -185.01704 0 1130200 -185.01704 -185.01704 -0.043635281 0.031893148 -0.1333512 -0.029447797 -185.01704 0 1130300 -185.01704 -185.01704 0.0027852874 -0.0025024026 0.001897041 0.0089612239 -185.01704 0 1130400 -185.01704 -185.01704 0.0010838798 0.0050733852 0.0027619121 -0.0045836579 -185.01704 0 1130427 -185.01704 -185.01704 0.00022345719 0.0028422602 -0.0010994599 -0.0010724287 -185.01704 0 Loop time of 8.59774 on 1 procs for 578 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.016039932 -185.017040078 -185.017040078 Force two-norm initial, final = 0.393934 1.52638e-05 Force max component initial, final = 0.339279 1.18749e-05 Final line search alpha, max atom move = 1 1.18749e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6653 | 6.6653 | 6.6653 | 0.0 | 77.52 Neigh | 1.0661 | 1.0661 | 1.0661 | 0.0 | 12.40 Comm | 0.25992 | 0.25992 | 0.25992 | 0.0 | 3.02 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.042011 | 0.042011 | 0.042011 | 0.0 | 0.49 Other | | 0.5643 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 273 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130427 -185.07045 -185.07045 -14.756559 43.44441 10.848424 -98.56251 -185.07045 0 1130500 -185.07185 -185.07185 -4.2041033 2.3657585 -8.3512459 -6.6268226 -185.07185 0 1130600 -185.07191 -185.07191 1.1598248 0.30520321 0.86826668 2.3060045 -185.07191 0 1130700 -185.07195 -185.07195 0.89942149 0.27613922 -0.37712186 2.7992471 -185.07195 0 1130800 -185.07195 -185.07195 -0.98404592 -1.4356245 -1.1074479 -0.4090654 -185.07195 0 1130900 -185.07195 -185.07195 -0.041591607 -0.15771887 0.015946338 0.016997709 -185.07195 0 1131000 -185.07195 -185.07195 -0.093790692 -0.16067075 -0.049133444 -0.071567885 -185.07195 0 1131100 -185.07195 -185.07195 -0.088791799 -0.09824405 -0.06274438 -0.10538697 -185.07195 0 1131200 -185.07196 -185.07196 0.008914923 0.0057835939 0.0098210302 0.011140145 -185.07196 0 1131278 -185.07196 -185.07196 -7.9542655e-06 3.4940331e-05 -6.0186391e-05 1.3832633e-06 -185.07196 0 Loop time of 12.9232 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.070451454 -185.071955027 -185.071955027 Force two-norm initial, final = 0.459053 1.16691e-06 Force max component initial, final = 0.411868 2.59872e-07 Final line search alpha, max atom move = 0.5 1.29936e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5409 | 9.5409 | 9.5409 | 0.0 | 73.83 Neigh | 2.2855 | 2.2855 | 2.2855 | 0.0 | 17.69 Comm | 0.3886 | 0.3886 | 0.3886 | 0.0 | 3.01 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.018036 | 0.018036 | 0.018036 | 0.0 | 0.14 Other | | 0.6898 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 466 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131278 -185.13244 -185.13244 -27.131579 40.131639 9.2053546 -130.73173 -185.13244 0 1131300 -185.1343 -185.1343 14.357476 6.0884756 17.673597 19.310356 -185.1343 0 1131400 -185.13462 -185.13462 7.4087727 4.820497 6.6511512 10.75467 -185.13462 0 1131500 -185.13471 -185.13471 2.3754484 1.1102193 1.3282593 4.6878665 -185.13471 0 1131600 -185.13477 -185.13477 1.5497787 1.0659224 0.80122846 2.7821851 -185.13477 0 1131700 -185.13478 -185.13478 0.47608494 0.71077033 0.16251081 0.55497368 -185.13478 0 1131800 -185.13478 -185.13478 0.071942921 0.085206799 -0.0158366 0.14645856 -185.13478 0 1131900 -185.13478 -185.13478 0.0016582297 0.022081733 -0.0028007159 -0.014306328 -185.13478 0 1132000 -185.13478 -185.13478 -0.0018022175 -0.0061906974 -0.011475762 0.012259807 -185.13478 0 1132100 -185.13478 -185.13478 -0.0012871554 0.017366271 -0.0021454595 -0.019082277 -185.13478 0 1132200 -185.13478 -185.13478 -0.00017462829 0.0065071606 -0.0053320995 -0.001698946 -185.13478 0 1132300 -185.13478 -185.13478 3.9763862e-05 0.0012505858 -0.0006002748 -0.00053101945 -185.13478 0 1132345 -185.13478 -185.13478 -0.0010154362 -0.00098426854 -0.0010683945 -0.00099364564 -185.13478 0 Loop time of 15.7471 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.132440209 -185.134779191 -185.134779191 Force two-norm initial, final = 0.579811 7.43357e-06 Force max component initial, final = 0.546196 4.46261e-06 Final line search alpha, max atom move = 1 4.46261e-06 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.07 | 12.07 | 12.07 | 0.0 | 76.65 Neigh | 2.2049 | 2.2049 | 2.2049 | 0.0 | 14.00 Comm | 0.62569 | 0.62569 | 0.62569 | 0.0 | 3.97 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.022638 | 0.022638 | 0.022638 | 0.0 | 0.14 Other | | 0.8237 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 493 Dangerous builds = 385 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132345 -185.20142 -185.20142 -31.156524 38.265111 8.910241 -140.64492 -185.20142 0 1132400 -185.20425 -185.20425 9.0304208 1.7461963 7.7091922 17.635874 -185.20425 0 1132500 -185.20446 -185.20446 -1.3917295 -0.8529533 -0.92649429 -2.3957409 -185.20446 0 1132600 -185.20449 -185.20449 -0.96495563 -0.18245826 -0.062458652 -2.64995 -185.20449 0 1132700 -185.2045 -185.2045 -2.6218928 -2.9651575 -2.6690411 -2.2314797 -185.2045 0 1132800 -185.20451 -185.20451 -0.49923464 -0.07663981 -0.31240192 -1.1086622 -185.20451 0 1132900 -185.20451 -185.20451 -0.0084925776 0.0090737 -0.068260764 0.033709331 -185.20451 0 1133000 -185.20451 -185.20451 0.045129953 0.10265084 0.021493139 0.011245876 -185.20451 0 1133100 -185.20451 -185.20451 0.0085293981 0.0082402072 0.0075909258 0.0097570614 -185.20451 0 1133200 -185.20451 -185.20451 0.0039020545 0.0056119032 0.0036053534 0.002488907 -185.20451 0 1133300 -185.20451 -185.20451 1.3565316e-05 1.5237119e-05 1.1357233e-05 1.4101594e-05 -185.20451 0 1133341 -185.20451 -185.20451 -1.4095064e-08 1.3649784e-07 -4.8042153e-08 -1.3074088e-07 -185.20451 0 Loop time of 15.05 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 = -185.201415251 -185.204506391 -185.204506391 Force two-norm initial, final = 0.6181 4.23237e-09 Force max component initial, final = 0.587419 9.98301e-10 Final line search alpha, max atom move = 1 9.98301e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.084 | 11.084 | 11.084 | 0.0 | 73.65 Neigh | 2.3943 | 2.3943 | 2.3943 | 0.0 | 15.91 Comm | 0.52638 | 0.52638 | 0.52638 | 0.0 | 3.50 Output | 0.010743 | 0.010743 | 0.010743 | 0.0 | 0.07 Modify | 0.002007 | 0.002007 | 0.002007 | 0.0 | 0.01 Other | | 1.033 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 532 Dangerous builds = 446 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133341 -185.27595 -185.27595 -26.70272 40.196021 17.30311 -137.60729 -185.27595 0 1133400 -185.27878 -185.27878 -8.3722826 -9.9157629 -2.1118157 -13.089269 -185.27878 0 1133500 -185.27896 -185.27896 -3.2723957 -5.5106773 -3.8559747 -0.45053522 -185.27896 0 1133600 -185.27903 -185.27903 -0.48745385 -1.1380263 -1.4389877 1.1146525 -185.27903 0 1133700 -185.27904 -185.27904 -0.086384512 -0.092408022 0.00012128334 -0.1668668 -185.27904 0 1133800 -185.27905 -185.27905 0.03201956 0.043314565 0.021111744 0.031632371 -185.27905 0 1133900 -185.27905 -185.27905 -0.016097032 -0.082740524 0.090209229 -0.0557598 -185.27905 0 1134000 -185.27905 -185.27905 -0.11383341 -0.058880286 -0.13936477 -0.14325516 -185.27905 0 1134100 -185.27905 -185.27905 -0.058295931 -0.10353369 -0.13897921 0.067625108 -185.27905 0 1134200 -185.27905 -185.27905 0.016570967 0.025157215 0.026788027 -0.0022323402 -185.27905 0 1134300 -185.27905 -185.27905 0.019009465 0.02928855 0.029227584 -0.0014877393 -185.27905 0 1134400 -185.27905 -185.27905 -0.0066549482 0.0028307514 -0.018176692 -0.0046189039 -185.27905 0 1134500 -185.27905 -185.27905 0.0020190414 0.0042136064 0.0027771974 -0.00093367977 -185.27905 0 1134600 -185.27905 -185.27905 0.0027133536 0.0025392795 0.0022162685 0.0033845127 -185.27905 0 1134641 -185.27905 -185.27905 -0.00069239912 -0.0067677125 0.00093545112 0.003755064 -185.27905 0 Loop time of 18.3277 on 1 procs for 1300 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.275946056 -185.27904739 -185.27904739 Force two-norm initial, final = 0.611758 3.57929e-05 Force max component initial, final = 0.574482 2.8237e-05 Final line search alpha, max atom move = 1 2.8237e-05 Iterations, force evaluations = 1300 2599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.831 | 14.831 | 14.831 | 0.0 | 80.92 Neigh | 1.89 | 1.89 | 1.89 | 0.0 | 10.31 Comm | 0.59574 | 0.59574 | 0.59574 | 0.0 | 3.25 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.0026803 | 0.0026803 | 0.0026803 | 0.0 | 0.01 Other | | 1.008 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22485 ave 22485 max 22485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22485 Ave neighs/atom = 193.836 Neighbor list builds = 430 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134641 -185.35237 -185.35237 -19.239833 41.72894 30.235955 -129.68439 -185.35237 0 1134700 -185.35501 -185.35501 5.789933 10.951172 2.0084161 4.4102108 -185.35501 0 1134800 -185.35512 -185.35512 2.8262637 5.6148166 2.2762337 0.58774069 -185.35512 0 1134900 -185.35517 -185.35517 0.36283614 0.1338086 1.1879801 -0.23328032 -185.35517 0 1135000 -185.35517 -185.35517 -0.019959342 -0.23955142 0.09820091 0.081472488 -185.35517 0 1135100 -185.35517 -185.35517 -0.012953615 -0.049666292 0.03720547 -0.026400022 -185.35517 0 1135200 -185.35517 -185.35517 0.01854318 0.044611523 0.043909261 -0.032891245 -185.35517 0 1135300 -185.35517 -185.35517 -0.0089536777 -0.00078594633 0.010023266 -0.036098353 -185.35517 0 1135400 -185.35517 -185.35517 0.0018385481 0.0018011131 0.0015843717 0.0021301594 -185.35517 0 1135500 -185.35517 -185.35517 6.6758417e-07 -2.0803554e-06 -1.4698191e-06 5.552927e-06 -185.35517 0 1135600 -185.35517 -185.35517 -1.8433611e-08 -2.1328577e-08 -1.0335201e-08 -2.3637056e-08 -185.35517 0 1135700 -185.35517 -185.35517 -4.4898308e-10 5.0930778e-10 7.3118301e-10 -2.58744e-09 -185.35517 0 1135800 -185.35517 -185.35517 -1.8431241e-09 -8.0756669e-10 -1.7637983e-09 -2.9580072e-09 -185.35517 0 1135839 -185.35517 -185.35517 -5.1272811e-10 -5.5131158e-10 -4.0285327e-10 -5.8401947e-10 -185.35517 0 Loop time of 16.3289 on 1 procs for 1198 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.35237201 -185.355173636 -185.355173636 Force two-norm initial, final = 0.591506 6.59229e-12 Force max component initial, final = 0.541203 2.43797e-12 Final line search alpha, max atom move = 1 2.43797e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.65 | 13.65 | 13.65 | 0.0 | 83.60 Neigh | 1.1675 | 1.1675 | 1.1675 | 0.0 | 7.15 Comm | 0.41364 | 0.41364 | 0.41364 | 0.0 | 2.53 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0024281 | 0.0024281 | 0.0024281 | 0.0 | 0.01 Other | | 1.094 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 274 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135839 -185.42616 -185.42616 -20.364838 32.345355 30.160128 -123.6 -185.42616 0 1135900 -185.42854 -185.42854 -11.593738 -12.03375 -13.425857 -9.3216085 -185.42854 0 1136000 -185.42874 -185.42874 1.7213324 2.3895431 3.2230586 -0.44860436 -185.42874 0 1136100 -185.42884 -185.42884 2.8726584 4.0015336 3.8303424 0.78609934 -185.42884 0 1136200 -185.42886 -185.42886 0.18852866 1.3192043 1.2968534 -2.0504717 -185.42886 0 1136300 -185.42887 -185.42887 -0.090476134 -0.18728088 -0.13238428 0.048236757 -185.42887 0 1136400 -185.42887 -185.42887 0.023499795 -0.0085244482 -0.047161667 0.1261855 -185.42887 0 1136500 -185.42887 -185.42887 0.055330785 0.067285686 0.075368275 0.023338394 -185.42887 0 1136600 -185.42887 -185.42887 0.013249717 0.020334544 0.0033759721 0.016038633 -185.42887 0 1136637 -185.42887 -185.42887 0.0017386954 0.0013229128 0.0016342579 0.0022589154 -185.42887 0 Loop time of 12.8807 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 = -185.426163644 -185.42886569 -185.42886569 Force two-norm initial, final = 0.556722 1.57963e-05 Force max component initial, final = 0.515702 9.42744e-06 Final line search alpha, max atom move = 1 9.42744e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1933 | 9.1933 | 9.1933 | 0.0 | 71.37 Neigh | 2.4897 | 2.4897 | 2.4897 | 0.0 | 19.33 Comm | 0.53653 | 0.53653 | 0.53653 | 0.0 | 4.17 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.01 Other | | 0.6592 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 587 Dangerous builds = 535 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136637 -185.49402 -185.49402 -24.389549 12.252144 30.309514 -115.7303 -185.49402 0 1136700 -185.4962 -185.4962 -3.8840131 -4.3270017 -5.3932899 -1.9317477 -185.4962 0 1136800 -185.49629 -185.49629 -7.2717283 -6.4531575 -5.4487278 -9.9132996 -185.49629 0 1136900 -185.49631 -185.49631 0.56698834 0.6723962 0.06365513 0.96491368 -185.49631 0 1137000 -185.49632 -185.49632 -0.083740342 0.0018620867 -0.034640982 -0.21844213 -185.49632 0 1137100 -185.49632 -185.49632 0.1510711 0.083005641 0.11609921 0.25410844 -185.49632 0 1137200 -185.49632 -185.49632 -0.087988579 -0.065294205 -0.051051814 -0.14761972 -185.49632 0 1137300 -185.49632 -185.49632 -0.054514107 -0.050244798 -0.049675777 -0.063621746 -185.49632 0 1137400 -185.49632 -185.49632 0.0034851926 0.012171611 0.026194558 -0.027910591 -185.49632 0 1137500 -185.49632 -185.49632 0.045992962 0.062580831 0.074293739 0.0011043154 -185.49632 0 1137600 -185.49632 -185.49632 0.025113168 0.041484737 0.036661446 -0.0028066788 -185.49632 0 1137675 -185.49632 -185.49632 -0.00073606373 -0.00020363997 -0.00040639234 -0.0015981589 -185.49632 0 Loop time of 14.4546 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.494020719 -185.496316187 -185.496316187 Force two-norm initial, final = 0.509983 8.06189e-06 Force max component initial, final = 0.482748 6.668e-06 Final line search alpha, max atom move = 1 6.668e-06 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.987 | 11.987 | 11.987 | 0.0 | 82.93 Neigh | 1.2838 | 1.2838 | 1.2838 | 0.0 | 8.88 Comm | 0.32939 | 0.32939 | 0.32939 | 0.0 | 2.28 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0020933 | 0.0020933 | 0.0020933 | 0.0 | 0.01 Other | | 0.852 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 288 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137675 -185.55191 -185.55191 -17.013536 2.1934544 39.508314 -92.742377 -185.55191 0 1137700 -185.55331 -185.55331 -5.7051311 -6.9351162 -5.6189977 -4.5612794 -185.55331 0 1137800 -185.55343 -185.55343 -1.5668786 -0.46449314 -0.83334323 -3.4027995 -185.55343 0 1137900 -185.55348 -185.55348 -0.019043146 0.32028163 0.32044242 -0.69785349 -185.55348 0 1138000 -185.55349 -185.55349 0.076416584 -0.035018446 0.42643861 -0.16217041 -185.55349 0 1138100 -185.55349 -185.55349 -0.28441038 -0.41265145 -0.30532958 -0.13525012 -185.55349 0 1138200 -185.55349 -185.55349 -0.18236399 -0.2231798 -0.1515432 -0.17236899 -185.55349 0 1138300 -185.55349 -185.55349 0.00010878563 -0.011319777 -0.027780569 0.039426703 -185.55349 0 1138337 -185.55349 -185.55349 0.0016613553 0.0011729685 0.00035203865 0.0034590588 -185.55349 0 Loop time of 10.1048 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 = -185.551909354 -185.553486392 -185.553486392 Force two-norm initial, final = 0.427457 1.93647e-05 Force max component initial, final = 0.386768 1.44285e-05 Final line search alpha, max atom move = 1 1.44285e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6831 | 7.6831 | 7.6831 | 0.0 | 76.03 Neigh | 1.5558 | 1.5558 | 1.5558 | 0.0 | 15.40 Comm | 0.30698 | 0.30698 | 0.30698 | 0.0 | 3.04 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 0.01 Other | | 0.5573 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 362 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138337 -185.59609 -185.59609 -10.470936 -9.5868283 46.903258 -68.729238 -185.59609 0 1138400 -185.59697 -185.59697 -6.0649093 -3.3630936 -6.1513799 -8.6802546 -185.59697 0 1138500 -185.59699 -185.59699 -0.9017381 -0.58809593 -0.096268908 -2.0208494 -185.59699 0 1138600 -185.597 -185.597 -0.21783476 -0.21119764 -0.16189227 -0.28041436 -185.597 0 1138700 -185.597 -185.597 0.2946799 0.60013688 0.19234481 0.09155801 -185.597 0 1138800 -185.597 -185.597 0.0059733876 0.046496911 -0.033784777 0.005208029 -185.597 0 1138900 -185.597 -185.597 -1.9638648e-05 6.8031663e-05 3.1140849e-05 -0.00015808846 -185.597 0 1139000 -185.597 -185.597 -1.8154977e-05 5.3506275e-05 -4.605454e-05 -6.1916664e-05 -185.597 0 1139071 -185.597 -185.597 -2.2454585e-07 3.5918497e-06 -2.1789532e-06 -2.086534e-06 -185.597 0 Loop time of 10.3719 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.596090015 -185.596998481 -185.596998481 Force two-norm initial, final = 0.354034 2.34724e-08 Force max component initial, final = 0.286569 1.49756e-08 Final line search alpha, max atom move = 1 1.49756e-08 Iterations, force evaluations = 734 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4179 | 8.4179 | 8.4179 | 0.0 | 81.16 Neigh | 0.97749 | 0.97749 | 0.97749 | 0.0 | 9.42 Comm | 0.3679 | 0.3679 | 0.3679 | 0.0 | 3.55 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.01 Other | | 0.6068 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 244 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139071 -185.62449 -185.62449 -9.3436015 -26.664167 45.191581 -46.558218 -185.62449 0 1139100 -185.62486 -185.62486 4.0137443 2.7620525 14.053603 -4.7744226 -185.62486 0 1139200 -185.62491 -185.62491 -2.8059782 -2.3833674 -3.4942911 -2.540276 -185.62491 0 1139300 -185.62492 -185.62492 -0.24140911 -0.49334635 -0.28378557 0.052904586 -185.62492 0 1139400 -185.62492 -185.62492 -0.011408145 -0.067826871 -0.026304325 0.05990676 -185.62492 0 1139500 -185.62492 -185.62492 -0.01290932 -0.038092232 -0.04002441 0.039388682 -185.62492 0 1139600 -185.62492 -185.62492 -5.4636002e-05 5.9430437e-05 -0.000128615 -9.4723449e-05 -185.62492 0 1139700 -185.62492 -185.62492 -9.3694221e-08 -4.0119611e-07 -5.1471923e-07 6.3483268e-07 -185.62492 0 1139800 -185.62492 -185.62492 8.3490331e-10 1.5277925e-08 -1.4161589e-08 1.3883734e-09 -185.62492 0 1139900 -185.62492 -185.62492 2.2333115e-09 2.6318679e-09 1.0240305e-09 3.044036e-09 -185.62492 0 1139914 -185.62492 -185.62492 -3.2567419e-09 -4.4699482e-09 -1.0794109e-09 -4.2208666e-09 -185.62492 0 Loop time of 11.0354 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 = -185.62448538 -185.624916287 -185.624916287 Force two-norm initial, final = 0.294952 2.66147e-11 Force max component initial, final = 0.194108 1.86372e-11 Final line search alpha, max atom move = 1 1.86372e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8066 | 9.8066 | 9.8066 | 0.0 | 88.86 Neigh | 0.33209 | 0.33209 | 0.33209 | 0.0 | 3.01 Comm | 0.24896 | 0.24896 | 0.24896 | 0.0 | 2.26 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 0.02 Other | | 0.6457 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 98 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 : 1139914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139914 -185.63693 -185.63693 -4.0652139 -40.59111 48.636715 -20.241247 -185.63693 0 1140000 -185.63706 -185.63706 -0.23933448 -0.22734389 -0.25395408 -0.23670548 -185.63706 0 1140100 -185.63706 -185.63706 -0.02171293 -0.01243035 0.01443565 -0.067144091 -185.63706 0 1140200 -185.63706 -185.63706 -0.036083889 -0.21877393 -0.10898334 0.2195056 -185.63706 0 1140300 -185.63706 -185.63706 -0.11108609 -0.13383686 -0.14062494 -0.058796479 -185.63706 0 1140400 -185.63706 -185.63706 -4.8309524e-05 -2.175642e-05 -7.517486e-05 -4.7997293e-05 -185.63706 0 1140500 -185.63706 -185.63706 -1.9508072e-05 -1.5062429e-05 -1.3092141e-05 -3.0369646e-05 -185.63706 0 1140600 -185.63706 -185.63706 -5.8171637e-07 -1.206816e-07 -8.7929203e-07 -7.4517548e-07 -185.63706 0 1140700 -185.63706 -185.63706 2.7721461e-09 4.3688656e-09 6.9323491e-09 -2.9847764e-09 -185.63706 0 1140737 -185.63706 -185.63706 -4.7769457e-09 -1.1637381e-09 -1.048251e-08 -2.6845892e-09 -185.63706 0 Loop time of 10.5297 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.636928506 -185.637064324 -185.637064324 Force two-norm initial, final = 0.2778 4.64573e-11 Force max component initial, final = 0.202757 4.36845e-11 Final line search alpha, max atom move = 1 4.36845e-11 Iterations, force evaluations = 823 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2067 | 9.2067 | 9.2067 | 0.0 | 87.44 Neigh | 0.38031 | 0.38031 | 0.38031 | 0.0 | 3.61 Comm | 0.2816 | 0.2816 | 0.2816 | 0.0 | 2.67 Output | 0.020753 | 0.020753 | 0.020753 | 0.0 | 0.20 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.02 Other | | 0.6387 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140737 -185.63523 -185.63523 -3.5130711 -59.908131 50.176441 -0.80752242 -185.63523 0 1140800 -185.63532 -185.63532 -0.00399899 -0.041786433 0.036057813 -0.0062683499 -185.63532 0 1140900 -185.63532 -185.63532 -0.010847308 0.012550114 -0.034357716 -0.010734323 -185.63532 0 1140974 -185.63532 -185.63532 -0.00016586278 -0.00080926627 7.5865845e-05 0.00023581209 -185.63532 0 Loop time of 2.99185 on 1 procs for 237 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.635234384 -185.635319558 -185.635319558 Force two-norm initial, final = 0.325812 3.59382e-06 Force max component initial, final = 0.249737 3.3747e-06 Final line search alpha, max atom move = 1 3.3747e-06 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.686 | 2.686 | 2.686 | 0.0 | 89.78 Neigh | 0.017904 | 0.017904 | 0.017904 | 0.0 | 0.60 Comm | 0.073189 | 0.073189 | 0.073189 | 0.0 | 2.45 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.02 Other | | 0.2142 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140974 -185.62236 -185.62236 0.19863886 -67.110541 49.660294 18.046164 -185.62236 0 1141000 -185.62252 -185.62252 -0.67555828 -0.85652545 -1.0443585 -0.12579088 -185.62252 0 1141100 -185.62253 -185.62253 -0.18917265 -0.59988511 0.75277461 -0.72040745 -185.62253 0 1141200 -185.62253 -185.62253 -0.10127368 -0.25264962 -0.25565947 0.20448805 -185.62253 0 1141300 -185.62253 -185.62253 -0.019487212 -0.055443042 0.056855758 -0.059874352 -185.62253 0 1141400 -185.62253 -185.62253 0.00031824968 -4.8989918e-05 6.1309609e-05 0.00094242934 -185.62253 0 1141500 -185.62253 -185.62253 -5.4855698e-06 4.266483e-05 -4.7885469e-05 -1.123607e-05 -185.62253 0 1141515 -185.62253 -185.62253 -2.2185059e-06 -7.523966e-05 -3.819252e-05 0.00010677666 -185.62253 0 Loop time of 7.09102 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.622358617 -185.622529255 -185.622529255 Force two-norm initial, final = 0.356508 5.68328e-07 Force max component initial, final = 0.279753 4.45067e-07 Final line search alpha, max atom move = 1 4.45067e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8165 | 5.8165 | 5.8165 | 0.0 | 82.03 Neigh | 0.45214 | 0.45214 | 0.45214 | 0.0 | 6.38 Comm | 0.28027 | 0.28027 | 0.28027 | 0.0 | 3.95 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.02 Other | | 0.5408 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141515 -185.60162 -185.60162 7.0362144 -61.295358 47.051859 35.352143 -185.60162 0 1141600 -185.60191 -185.60191 0.1716789 -0.087412205 0.36860899 0.23383992 -185.60191 0 1141700 -185.60192 -185.60192 0.10812414 -0.0083826604 0.2314178 0.10133728 -185.60192 0 1141800 -185.60192 -185.60192 0.022314082 -0.017475684 0.046289356 0.038128576 -185.60192 0 1141900 -185.60192 -185.60192 -5.9302934e-05 -6.0559472e-05 -5.6252473e-05 -6.1096857e-05 -185.60192 0 1142000 -185.60192 -185.60192 4.8013072e-08 -1.5302968e-08 1.0593566e-07 5.3406522e-08 -185.60192 0 1142044 -185.60192 -185.60192 4.6275651e-10 1.8202321e-09 7.8451201e-10 -1.2164746e-09 -185.60192 0 Loop time of 6.92564 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.601622825 -185.601916848 -185.601916848 Force two-norm initial, final = 0.3554 6.37949e-11 Force max component initial, final = 0.255512 1.54362e-11 Final line search alpha, max atom move = 0.5 7.71809e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1723 | 6.1723 | 6.1723 | 0.0 | 89.12 Neigh | 0.25655 | 0.25655 | 0.25655 | 0.0 | 3.70 Comm | 0.1655 | 0.1655 | 0.1655 | 0.0 | 2.39 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.02 Other | | 0.3301 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1142044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142044 -185.5768 -185.5768 12.661522 -56.391061 47.940386 46.435241 -185.5768 0 1142100 -185.57718 -185.57718 2.1877511 3.1716226 4.8621121 -1.4704815 -185.57718 0 1142200 -185.57719 -185.57719 1.2003505 1.6659157 1.4732153 0.46192051 -185.57719 0 1142300 -185.5772 -185.5772 0.93689109 1.231998 1.2428512 0.33582411 -185.5772 0 1142400 -185.5772 -185.5772 0.050916435 0.041169344 0.052274581 0.05930538 -185.5772 0 1142500 -185.5772 -185.5772 0.00033833141 0.00048229894 0.0021927182 -0.0016600229 -185.5772 0 1142600 -185.5772 -185.5772 0.00018137714 0.0043803777 -0.0096021358 0.0057658895 -185.5772 0 1142609 -185.5772 -185.5772 0.0023620617 0.003640124 0.00036918151 0.0030768797 -185.5772 0 Loop time of 8.31618 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 = -185.576796315 -185.577203517 -185.577203517 Force two-norm initial, final = 0.36594 2.00614e-05 Force max component initial, final = 0.235083 1.51819e-05 Final line search alpha, max atom move = 1 1.51819e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2914 | 6.2914 | 6.2914 | 0.0 | 75.65 Neigh | 1.2938 | 1.2938 | 1.2938 | 0.0 | 15.56 Comm | 0.2495 | 0.2495 | 0.2495 | 0.0 | 3.00 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.01 Other | | 0.48 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 253 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 : 1142609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142609 -185.55139 -185.55139 13.068587 -49.879906 41.591426 47.494239 -185.55139 0 1142700 -185.55178 -185.55178 -0.12968014 -0.064174663 -0.052120186 -0.27274557 -185.55178 0 1142800 -185.55178 -185.55178 0.045157369 0.010598459 0.080044894 0.044828755 -185.55178 0 1142900 -185.55178 -185.55178 -0.001395715 5.8426113e-05 -0.0024130781 -0.0018324929 -185.55178 0 1142981 -185.55178 -185.55178 2.0702791e-05 -0.00016176085 -8.5375208e-05 0.00030924443 -185.55178 0 Loop time of 4.94387 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.551385402 -185.551783343 -185.551783343 Force two-norm initial, final = 0.337333 3.92393e-06 Force max component initial, final = 0.207961 1.28922e-06 Final line search alpha, max atom move = 0.5 6.4461e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.227 | 4.227 | 4.227 | 0.0 | 85.50 Neigh | 0.30786 | 0.30786 | 0.30786 | 0.0 | 6.23 Comm | 0.15732 | 0.15732 | 0.15732 | 0.0 | 3.18 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.02 Other | | 0.2508 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142981 -185.52829 -185.52829 4.3036042 -50.637913 28.189404 35.359322 -185.52829 0 1143000 -185.52852 -185.52852 1.7758968 7.6512471 -2.2821732 -0.041383597 -185.52852 0 1143100 -185.52855 -185.52855 0.079439695 0.16620469 -0.52731351 0.59942791 -185.52855 0 1143200 -185.52856 -185.52856 -0.24871846 -0.14747304 -0.65018256 0.051500199 -185.52856 0 1143300 -185.52856 -185.52856 -0.0011999458 -0.0040904191 0.0019798568 -0.0014892752 -185.52856 0 1143400 -185.52856 -185.52856 0.0010806868 0.002290006 0.0011087161 -0.00015666176 -185.52856 0 1143462 -185.52856 -185.52856 1.2169036e-05 5.6240391e-05 7.582861e-06 -2.7316144e-05 -185.52856 0 Loop time of 6.40572 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.528293032 -185.528556754 -185.528556754 Force two-norm initial, final = 0.284702 2.68428e-07 Force max component initial, final = 0.211145 2.3458e-07 Final line search alpha, max atom move = 1 2.3458e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3541 | 5.3541 | 5.3541 | 0.0 | 83.58 Neigh | 0.50109 | 0.50109 | 0.50109 | 0.0 | 7.82 Comm | 0.15188 | 0.15188 | 0.15188 | 0.0 | 2.37 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.021333 | 0.021333 | 0.021333 | 0.0 | 0.33 Other | | 0.3772 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 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 : 1143462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143462 -185.51087 -185.51087 10.213933 -26.482952 21.915291 35.209461 -185.51087 0 1143500 -185.51103 -185.51103 -1.1506632 -0.79431559 -7.031045 4.3733709 -185.51103 0 1143600 -185.51106 -185.51106 2.9818122 3.8626195 1.1825404 3.9002767 -185.51106 0 1143700 -185.51106 -185.51106 -0.098585205 -0.31096913 -0.0063412669 0.021554781 -185.51106 0 1143800 -185.51106 -185.51106 -0.10597584 -0.20784549 0.0015335327 -0.11161557 -185.51106 0 1143900 -185.51106 -185.51106 0.059525593 0.044962409 0.084013429 0.049600941 -185.51106 0 1144000 -185.51106 -185.51106 -0.02872215 -0.057603989 -0.056085904 0.027523442 -185.51106 0 1144100 -185.51106 -185.51106 0.011788775 0.0067948379 0.019288805 0.009282683 -185.51106 0 1144200 -185.51106 -185.51106 0.00024608695 0.0034562262 -0.0028009205 8.2955215e-05 -185.51106 0 1144257 -185.51106 -185.51106 0.0032585591 0.0063521774 -0.0003492182 0.003772718 -185.51106 0 Loop time of 10.5011 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 = -185.510874461 -185.511064687 -185.511064687 Force two-norm initial, final = 0.20671 3.0876e-05 Force max component initial, final = 0.146819 2.64941e-05 Final line search alpha, max atom move = 1 2.64941e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8845 | 8.8845 | 8.8845 | 0.0 | 84.61 Neigh | 0.62635 | 0.62635 | 0.62635 | 0.0 | 5.96 Comm | 0.3698 | 0.3698 | 0.3698 | 0.0 | 3.52 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.02 Other | | 0.6185 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 1144257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144257 -185.50078 -185.50078 7.447185 -9.2644735 11.008322 20.597706 -185.50078 0 1144300 -185.50084 -185.50084 -0.20030415 -0.15678546 -0.12858323 -0.31554377 -185.50084 0 1144400 -185.50085 -185.50085 0.52027016 0.41999738 0.34775993 0.79305316 -185.50085 0 1144500 -185.50085 -185.50085 0.21971045 0.24754444 0.24247481 0.16911209 -185.50085 0 1144600 -185.50085 -185.50085 0.075428899 0.31788236 0.072624328 -0.16421999 -185.50085 0 1144700 -185.50085 -185.50085 -0.004074213 0.020360742 -0.0035637555 -0.029019625 -185.50085 0 1144800 -185.50085 -185.50085 -0.0076831008 0.0039177926 -0.009412767 -0.017554328 -185.50085 0 1144900 -185.50085 -185.50085 -0.0024439349 -0.0017610456 -0.0039907462 -0.001580013 -185.50085 0 1144910 -185.50085 -185.50085 -0.0014981936 -0.0017326547 -0.00088556484 -0.0018763611 -185.50085 0 Loop time of 8.32109 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 = -185.500778023 -185.500847748 -185.500847748 Force two-norm initial, final = 0.106003 1.96323e-05 Force max component initial, final = 0.0858974 7.8248e-06 Final line search alpha, max atom move = 1 7.8248e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5895 | 7.5895 | 7.5895 | 0.0 | 91.21 Neigh | 0.047887 | 0.047887 | 0.047887 | 0.0 | 0.58 Comm | 0.15367 | 0.15367 | 0.15367 | 0.0 | 1.85 Output | 0.041165 | 0.041165 | 0.041165 | 0.0 | 0.49 Modify | 0.0013466 | 0.0013466 | 0.0013466 | 0.0 | 0.02 Other | | 0.4875 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 1144910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144910 -185.49829 -185.49829 4.694376 -0.41264948 3.5337959 10.961982 -185.49829 0 1145000 -185.49831 -185.49831 0.030715258 0.064106544 0.17499801 -0.14695879 -185.49831 0 1145100 -185.49831 -185.49831 0.045571214 0.032035007 0.1390674 -0.034388761 -185.49831 0 1145200 -185.49831 -185.49831 0.018039276 -0.037047244 0.10250214 -0.011337065 -185.49831 0 1145300 -185.49831 -185.49831 0.020353705 0.017116397 0.016133345 0.027811374 -185.49831 0 1145400 -185.49831 -185.49831 -0.024873231 -0.035378709 -0.022383954 -0.016857028 -185.49831 0 1145500 -185.49831 -185.49831 -0.00030316839 0.0017458426 -0.0015835675 -0.0010717803 -185.49831 0 1145600 -185.49831 -185.49831 0.00048231753 0.00045322549 0.00063185575 0.00036187137 -185.49831 0 1145639 -185.49831 -185.49831 -5.390293e-08 5.8924977e-07 4.4288574e-07 -1.1938443e-06 -185.49831 0 Loop time of 9.18429 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.498288588 -185.498307375 -185.498307375 Force two-norm initial, final = 0.0485507 7.39269e-08 Force max component initial, final = 0.0457171 1.57736e-08 Final line search alpha, max atom move = 0.5 7.88678e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2599 | 8.2599 | 8.2599 | 0.0 | 89.94 Neigh | 0.026956 | 0.026956 | 0.026956 | 0.0 | 0.29 Comm | 0.23776 | 0.23776 | 0.23776 | 0.0 | 2.59 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.24 Other | | 0.6375 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1145639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145639 -185.50288 -185.50288 -11.823501 -4.3418322 -7.1226644 -24.006006 -185.50288 0 1145700 -185.50292 -185.50292 0.16995015 -0.24650134 -0.47174912 1.2281009 -185.50292 0 1145800 -185.50293 -185.50293 0.32125575 0.5845615 0.2971322 0.082073561 -185.50293 0 1145900 -185.50293 -185.50293 0.27609936 0.14112736 0.36926803 0.3179027 -185.50293 0 1146000 -185.50293 -185.50293 0.046026579 -0.10233328 0.7140876 -0.47367458 -185.50293 0 1146100 -185.50293 -185.50293 0.003666335 0.01428957 0.0065728339 -0.0098633987 -185.50293 0 1146200 -185.50293 -185.50293 0.017906318 0.023890572 0.014881962 0.014946421 -185.50293 0 1146300 -185.50293 -185.50293 0.00040363614 0.00025160589 0.00032671499 0.00063258753 -185.50293 0 1146400 -185.50293 -185.50293 2.6111824e-07 -6.0403831e-06 -1.9460899e-06 8.7698277e-06 -185.50293 0 1146500 -185.50293 -185.50293 -3.5792289e-07 -7.6367208e-09 -3.5769673e-07 -7.0843524e-07 -185.50293 0 1146600 -185.50293 -185.50293 -2.8042556e-08 -5.560016e-08 -1.8379135e-08 -1.0148373e-08 -185.50293 0 1146677 -185.50293 -185.50293 5.2896018e-10 3.6212637e-10 9.374173e-10 2.8733688e-10 -185.50293 0 Loop time of 13.4309 on 1 procs for 1038 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.502876831 -185.502929729 -185.502929729 Force two-norm initial, final = 0.106375 5.7617e-12 Force max component initial, final = 0.100121 3.90928e-12 Final line search alpha, max atom move = 1 3.90928e-12 Iterations, force evaluations = 1038 2075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.812 | 11.812 | 11.812 | 0.0 | 87.94 Neigh | 0.41917 | 0.41917 | 0.41917 | 0.0 | 3.12 Comm | 0.36088 | 0.36088 | 0.36088 | 0.0 | 2.69 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.022469 | 0.022469 | 0.022469 | 0.0 | 0.17 Other | | 0.8163 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 1146677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146677 -185.51463 -185.51463 -6.1102376 11.45144 -14.912035 -14.870118 -185.51463 0 1146700 -185.51469 -185.51469 -2.5089541 -3.6189273 -4.4101537 0.50221869 -185.51469 0 1146800 -185.5147 -185.5147 0.40150264 0.47744988 0.50252229 0.22453574 -185.5147 0 1146900 -185.5147 -185.5147 -0.17567962 -0.16999022 -0.0094611336 -0.34758751 -185.5147 0 1147000 -185.5147 -185.5147 0.16574033 0.19081583 0.11490292 0.19150224 -185.5147 0 1147100 -185.5147 -185.5147 -0.0086005202 0.0090709785 0.023045593 -0.057918132 -185.5147 0 1147200 -185.5147 -185.5147 -0.0061383322 -0.0037811278 -0.0017963431 -0.012837526 -185.5147 0 1147300 -185.5147 -185.5147 0.00036143535 -0.0035192009 -0.0020410443 0.0066445513 -185.5147 0 1147400 -185.5147 -185.5147 -0.0040805579 -0.0024179596 -0.011737388 0.001913674 -185.5147 0 1147500 -185.5147 -185.5147 3.8049778e-05 -0.0008460461 0.0007648436 0.00019535183 -185.5147 0 1147600 -185.5147 -185.5147 -3.7328321e-07 -7.1311591e-06 -1.5252877e-06 7.5365972e-06 -185.5147 0 1147662 -185.5147 -185.5147 -3.6569511e-07 -2.9057503e-06 -4.4696954e-06 6.2783604e-06 -185.5147 0 Loop time of 12.6264 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.51463287 -185.514701422 -185.514701422 Force two-norm initial, final = 0.101391 3.50568e-08 Force max component initial, final = 0.0621871 2.61824e-08 Final line search alpha, max atom move = 1 2.61824e-08 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.204 | 11.204 | 11.204 | 0.0 | 88.74 Neigh | 0.33588 | 0.33588 | 0.33588 | 0.0 | 2.66 Comm | 0.21322 | 0.21322 | 0.21322 | 0.0 | 1.69 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.022372 | 0.022372 | 0.022372 | 0.0 | 0.18 Other | | 0.8502 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1147662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147662 -185.53274 -185.53274 -6.2723673 32.887368 -22.1612 -29.54327 -185.53274 0 1147700 -185.5329 -185.5329 1.945397 2.2902576 2.4801896 1.0657439 -185.5329 0 1147800 -185.53292 -185.53292 0.81825793 1.9569019 1.692064 -1.1941921 -185.53292 0 1147900 -185.53293 -185.53293 0.4777379 0.91476486 0.96632062 -0.44787176 -185.53293 0 1148000 -185.53293 -185.53293 0.061546759 -0.19894587 -0.19746739 0.58105354 -185.53293 0 1148100 -185.53294 -185.53294 -0.031015577 -0.16450032 0.026620876 0.044832716 -185.53294 0 1148200 -185.53294 -185.53294 -0.045515215 -0.086263641 -0.052056237 0.0017742331 -185.53294 0 1148300 -185.53294 -185.53294 -0.11139514 -0.14638659 -0.1316141 -0.056184719 -185.53294 0 1148400 -185.53294 -185.53294 0.041510181 0.0480671 0.025009585 0.051453858 -185.53294 0 1148500 -185.53294 -185.53294 -0.013005035 0.0063450289 -0.037884136 -0.0074759981 -185.53294 0 1148600 -185.53294 -185.53294 3.7815748e-05 -0.0010728112 -0.0001666524 0.0013529109 -185.53294 0 1148700 -185.53294 -185.53294 -9.8371443e-06 0.0015338615 -0.0043721434 0.0028087704 -185.53294 0 1148793 -185.53294 -185.53294 -1.7794257e-07 -8.9321118e-07 -1.128138e-06 1.4875215e-06 -185.53294 0 Loop time of 15.6631 on 1 procs for 1131 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.532738281 -185.532937923 -185.532937923 Force two-norm initial, final = 0.207677 4.699e-08 Force max component initial, final = 0.137139 1.10909e-08 Final line search alpha, max atom move = 0.5 5.54545e-09 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.897 | 12.897 | 12.897 | 0.0 | 82.34 Neigh | 1.3759 | 1.3759 | 1.3759 | 0.0 | 8.78 Comm | 0.31831 | 0.31831 | 0.31831 | 0.0 | 2.03 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.039021 | 0.039021 | 0.039021 | 0.0 | 0.25 Other | | 1.033 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 300 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148793 -185.55604 -185.55604 4.0488825 51.360312 -29.411602 -9.8020631 -185.55604 0 1148800 -185.5562 -185.5562 -2.0033028 -1.6540772 -2.1691364 -2.1866948 -185.5562 0 1148900 -185.55623 -185.55623 0.22727972 0.21323577 0.08774614 0.38085725 -185.55623 0 1149000 -185.55623 -185.55623 -0.016505767 -0.018887117 -0.0080953767 -0.022534807 -185.55623 0 1149100 -185.55623 -185.55623 -0.0028980686 -0.015600518 0.002093502 0.0048128101 -185.55623 0 1149200 -185.55623 -185.55623 -0.0016158746 -0.0033452135 0.00044423702 -0.0019466473 -185.55623 0 1149300 -185.55623 -185.55623 9.1510304e-06 3.8191081e-05 1.7160544e-05 -2.7898535e-05 -185.55623 0 1149400 -185.55623 -185.55623 5.1478463e-07 5.5726386e-07 4.1631467e-07 5.7077537e-07 -185.55623 0 1149488 -185.55623 -185.55623 -1.4403309e-08 -1.5030226e-08 -3.1058566e-08 2.878864e-09 -185.55623 0 Loop time of 8.93021 on 1 procs for 695 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.556042636 -185.556228706 -185.556228706 Force two-norm initial, final = 0.25176 1.45225e-10 Force max component initial, final = 0.214158 1.29536e-10 Final line search alpha, max atom move = 1 1.29536e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9062 | 7.9062 | 7.9062 | 0.0 | 88.53 Neigh | 0.053815 | 0.053815 | 0.053815 | 0.0 | 0.60 Comm | 0.21358 | 0.21358 | 0.21358 | 0.0 | 2.39 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.24 Other | | 0.7345 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 1149488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149488 -185.58164 -185.58164 -8.9565557 51.353123 -36.373201 -41.849589 -185.58164 0 1149500 -185.5819 -185.5819 4.7655163 -11.226699 -0.18539531 25.708643 -185.5819 0 1149600 -185.58199 -185.58199 -0.68636663 -0.87578616 0.68366686 -1.8669806 -185.58199 0 1149700 -185.58199 -185.58199 -0.051488468 0.078210303 -0.090184003 -0.1424917 -185.58199 0 1149800 -185.58199 -185.58199 -0.13864003 -0.11743178 -0.34968898 0.051200668 -185.58199 0 1149900 -185.58199 -185.58199 0.014373272 -0.052788822 -0.11578731 0.21169594 -185.58199 0 1150000 -185.58199 -185.58199 -0.027081055 0.083758668 -0.058991574 -0.10601026 -185.58199 0 1150100 -185.58199 -185.58199 -0.0079312 -0.017118278 0.02816033 -0.034835652 -185.58199 0 1150200 -185.58199 -185.58199 -0.0022979475 0.0008191988 -0.00083632417 -0.0068767172 -185.58199 0 1150300 -185.58199 -185.58199 -1.1179306e-05 6.7133161e-05 -0.0002326769 0.00013200582 -185.58199 0 1150400 -185.58199 -185.58199 -1.0572751e-07 -1.9098253e-07 -1.9315779e-08 -1.0688422e-07 -185.58199 0 1150500 -185.58199 -185.58199 5.0990862e-08 9.2251731e-08 5.2510188e-08 8.2106677e-09 -185.58199 0 1150513 -185.58199 -185.58199 -8.8744821e-08 -5.3579103e-08 -9.4391205e-08 -1.1826415e-07 -185.58199 0 Loop time of 13.468 on 1 procs for 1025 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.581643146 -185.581994375 -185.581994375 Force two-norm initial, final = 0.316932 6.71788e-10 Force max component initial, final = 0.214135 4.93189e-10 Final line search alpha, max atom move = 1 4.93189e-10 Iterations, force evaluations = 1025 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.675 | 11.675 | 11.675 | 0.0 | 86.68 Neigh | 0.40828 | 0.40828 | 0.40828 | 0.0 | 3.03 Comm | 0.35078 | 0.35078 | 0.35078 | 0.0 | 2.60 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.02 Other | | 1.032 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 140 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 : 1150513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150513 -185.60629 -185.60629 -2.3034712 61.359628 -41.72298 -26.547061 -185.60629 0 1150600 -185.60658 -185.60658 -0.38279128 -0.1202531 -0.30910239 -0.71901837 -185.60658 0 1150700 -185.60659 -185.60659 -0.024715763 0.062219914 -0.057867165 -0.078500037 -185.60659 0 1150800 -185.60659 -185.60659 -0.067299081 -0.15476214 -0.1357756 0.088640494 -185.60659 0 1150900 -185.60659 -185.60659 0.073194202 0.32559754 0.11232532 -0.21834025 -185.60659 0 1151000 -185.60659 -185.60659 0.010395753 0.022092552 0.00162841 0.0074662978 -185.60659 0 1151100 -185.60659 -185.60659 0.00024880847 6.9992618e-05 0.00015506079 0.00052137201 -185.60659 0 1151109 -185.60659 -185.60659 -0.0002666487 -0.00059840744 -0.00097878909 0.00077725043 -185.60659 0 Loop time of 7.88739 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.606290112 -185.606587352 -185.606587352 Force two-norm initial, final = 0.330101 5.83489e-06 Force max component initial, final = 0.25584 4.08211e-06 Final line search alpha, max atom move = 1 4.08211e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0453 | 7.0453 | 7.0453 | 0.0 | 89.32 Neigh | 0.22245 | 0.22245 | 0.22245 | 0.0 | 2.82 Comm | 0.14631 | 0.14631 | 0.14631 | 0.0 | 1.85 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.02 Other | | 0.4719 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 1151109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151109 -185.62654 -185.62654 -6.8278277 59.42648 -46.459235 -33.450728 -185.62654 0 1151200 -185.62681 -185.62681 0.50386374 2.0380918 0.44923566 -0.97573626 -185.62681 0 1151300 -185.62681 -185.62681 -0.0069929194 -0.00060978115 0.032772989 -0.053141966 -185.62681 0 1151400 -185.62681 -185.62681 0.18514042 0.13099556 0.19845036 0.22597534 -185.62681 0 1151500 -185.62681 -185.62681 -0.046926421 -0.040644916 -0.074165608 -0.025968739 -185.62681 0 1151600 -185.62681 -185.62681 7.1911374e-05 -0.00034770894 -0.00014328688 0.00070672994 -185.62681 0 1151700 -185.62681 -185.62681 6.3533246e-07 -1.0092824e-05 8.9006615e-06 3.0981598e-06 -185.62681 0 1151800 -185.62681 -185.62681 1.01339e-06 1.2577323e-06 1.0513729e-06 7.3106468e-07 -185.62681 0 1151815 -185.62681 -185.62681 7.5185318e-10 -9.4335012e-09 1.2491687e-08 -8.0262623e-10 -185.62681 0 Loop time of 9.215 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.62653757 -185.626812097 -185.626812097 Force two-norm initial, final = 0.345116 7.02224e-10 Force max component initial, final = 0.247774 1.60618e-10 Final line search alpha, max atom move = 0.5 8.03088e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9874 | 7.9874 | 7.9874 | 0.0 | 86.68 Neigh | 0.36993 | 0.36993 | 0.36993 | 0.0 | 4.01 Comm | 0.23701 | 0.23701 | 0.23701 | 0.0 | 2.57 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.02 Other | | 0.619 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 78 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 : 1151815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151815 -185.63862 -185.63862 -3.9365749 57.495176 -49.265721 -20.039179 -185.63862 0 1151900 -185.63877 -185.63877 -2.134222 -2.9883037 -2.5344325 -0.87992994 -185.63877 0 1152000 -185.63878 -185.63878 -0.014622869 0.052010554 -0.027096632 -0.068782528 -185.63878 0 1152100 -185.63878 -185.63878 -0.093483035 0.053276922 0.039338832 -0.37306486 -185.63878 0 1152200 -185.63878 -185.63878 0.0044286188 0.0055637873 0.0011422385 0.0065798306 -185.63878 0 1152300 -185.63878 -185.63878 0.0007000947 -0.0074302012 -0.0017546277 0.011285113 -185.63878 0 1152309 -185.63878 -185.63878 0.0017958325 0.0019290978 0.00087837838 0.0025800213 -185.63878 0 Loop time of 6.5938 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.638622817 -185.638776591 -185.638776591 Force two-norm initial, final = 0.326973 1.58907e-05 Force max component initial, final = 0.239708 1.07571e-05 Final line search alpha, max atom move = 1 1.07571e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5783 | 5.5783 | 5.5783 | 0.0 | 84.60 Neigh | 0.38398 | 0.38398 | 0.38398 | 0.0 | 5.82 Comm | 0.2883 | 0.2883 | 0.2883 | 0.0 | 4.37 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.01 Other | | 0.3421 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 92 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 : 1152309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152309 -185.639 -185.639 0.056660783 51.156724 -50.198296 -0.78844537 -185.639 0 1152400 -185.63907 -185.63907 0.060376546 0.21744851 0.21738246 -0.25370133 -185.63907 0 1152500 -185.63907 -185.63907 0.013021924 0.18781904 0.084688766 -0.23344203 -185.63907 0 1152600 -185.63907 -185.63907 0.087204872 0.016922394 0.039783828 0.2049084 -185.63907 0 1152700 -185.63907 -185.63907 -0.022587657 -0.041872972 -0.0062103742 -0.019679625 -185.63907 0 1152756 -185.63907 -185.63907 -2.8840776e-05 -0.00017987794 -0.0001363932 0.00022974881 -185.63907 0 Loop time of 5.55187 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.638995689 -185.63907212 -185.63907212 Force two-norm initial, final = 0.298867 2.43467e-06 Force max component initial, final = 0.213275 9.57836e-07 Final line search alpha, max atom move = 1 9.57836e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0442 | 5.0442 | 5.0442 | 0.0 | 90.86 Neigh | 0.0030272 | 0.0030272 | 0.0030272 | 0.0 | 0.05 Comm | 0.10437 | 0.10437 | 0.10437 | 0.0 | 1.88 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.02 Other | | 0.3992 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22560 ave 22560 max 22560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22560 Ave neighs/atom = 194.483 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 : 1152756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152756 -185.6249 -185.6249 4.9317345 40.661657 -49.149421 23.282967 -185.6249 0 1152800 -185.62505 -185.62505 -0.44273058 -0.84011364 -1.0349799 0.54690181 -185.62505 0 1152900 -185.62506 -185.62506 0.051257367 0.084652472 -0.28066046 0.34978009 -185.62506 0 1153000 -185.62506 -185.62506 0.11592155 0.29453304 0.13349127 -0.080259678 -185.62506 0 1153100 -185.62506 -185.62506 -0.093459318 0.015800184 0.01811443 -0.31429257 -185.62506 0 1153200 -185.62506 -185.62506 0.14731617 0.3312165 0.14747726 -0.036745248 -185.62506 0 1153300 -185.62506 -185.62506 0.0077266996 0.01253026 0.0075209963 0.0031288423 -185.62506 0 1153400 -185.62506 -185.62506 0.00021432281 0.00033982913 0.00072751921 -0.00042437991 -185.62506 0 1153486 -185.62506 -185.62506 -4.2388057e-06 -4.7671312e-06 -4.0656581e-06 -3.8836277e-06 -185.62506 0 Loop time of 9.3463 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.624904873 -185.625061193 -185.625061193 Force two-norm initial, final = 0.283789 1.94957e-07 Force max component initial, final = 0.204906 5.1606e-08 Final line search alpha, max atom move = 0.5 2.5803e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2236 | 8.2236 | 8.2236 | 0.0 | 87.99 Neigh | 0.33764 | 0.33764 | 0.33764 | 0.0 | 3.61 Comm | 0.26092 | 0.26092 | 0.26092 | 0.0 | 2.79 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.02 Other | | 0.5224 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 Neighbor list builds = 58 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 : 1153486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153486 -185.59523 -185.59523 4.0354604 24.378693 -48.261097 35.988786 -185.59523 0 1153500 -185.59556 -185.59556 0.36627328 -1.1238778 1.8179269 0.40477075 -185.59556 0 1153600 -185.59561 -185.59561 -0.010337551 -0.50348081 -0.60251341 1.0749816 -185.59561 0 1153700 -185.59562 -185.59562 -0.0061440272 -0.030462457 0.019421285 -0.0073909094 -185.59562 0 1153800 -185.59562 -185.59562 -0.068929627 0.005351114 -0.14265898 -0.069481017 -185.59562 0 1153900 -185.59562 -185.59562 -0.00073272113 -0.0017525406 0.0014727053 -0.001918328 -185.59562 0 1154000 -185.59562 -185.59562 -1.3047452e-05 4.1266231e-05 -6.2002147e-05 -1.8406439e-05 -185.59562 0 1154100 -185.59562 -185.59562 -3.4694816e-07 -2.0914687e-07 -1.5038447e-06 6.7214705e-07 -185.59562 0 1154126 -185.59562 -185.59562 -6.1668901e-07 -3.8062473e-06 3.4024414e-06 -1.4462611e-06 -185.59562 0 Loop time of 8.32035 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 = -185.595226788 -185.595615123 -185.595615123 Force two-norm initial, final = 0.273715 2.62186e-08 Force max component initial, final = 0.201211 1.58672e-08 Final line search alpha, max atom move = 1 1.58672e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.221 | 7.221 | 7.221 | 0.0 | 86.79 Neigh | 0.30993 | 0.30993 | 0.30993 | 0.0 | 3.72 Comm | 0.233 | 0.233 | 0.233 | 0.0 | 2.80 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.02 Other | | 0.5549 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 70 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 : 1154126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154126 -185.54982 -185.54982 11.438491 9.5029059 -43.286982 68.099549 -185.54982 0 1154200 -185.55082 -185.55082 -1.8596861 1.1667235 -1.0147415 -5.7310403 -185.55082 0 1154300 -185.55085 -185.55085 -0.31450809 -1.1182644 1.7313279 -1.5565878 -185.55085 0 1154400 -185.55085 -185.55085 0.10047753 0.14257597 0.049009204 0.10984742 -185.55085 0 1154500 -185.55085 -185.55085 -0.015591734 0.47852808 -0.58068281 0.055379525 -185.55085 0 1154600 -185.55085 -185.55085 -0.029518676 -0.051014764 -0.028653758 -0.0088875062 -185.55085 0 1154700 -185.55085 -185.55085 0.010746151 0.023340517 0.0086086953 0.00028924187 -185.55085 0 1154800 -185.55085 -185.55085 -0.0038758213 -0.007670772 -0.00037474807 -0.0035819437 -185.55085 0 1154900 -185.55085 -185.55085 -0.00034073508 -0.00022565259 0.00022152562 -0.0010180783 -185.55085 0 1155000 -185.55085 -185.55085 -0.00030958581 -8.9575382e-05 -0.00060139353 -0.00023778852 -185.55085 0 1155100 -185.55085 -185.55085 7.0957424e-05 -4.7323845e-05 4.6132456e-05 0.00021406366 -185.55085 0 1155166 -185.55085 -185.55085 -0.00015098168 -0.00017657235 -0.00011014374 -0.00016622895 -185.55085 0 Loop time of 13.6439 on 1 procs for 1040 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.549817936 -185.550851485 -185.550851485 Force two-norm initial, final = 0.344435 1.11918e-06 Force max component initial, final = 0.283932 7.36265e-07 Final line search alpha, max atom move = 1 7.36265e-07 Iterations, force evaluations = 1040 2079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.867 | 11.867 | 11.867 | 0.0 | 86.97 Neigh | 0.71956 | 0.71956 | 0.71956 | 0.0 | 5.27 Comm | 0.29495 | 0.29495 | 0.29495 | 0.0 | 2.16 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.022471 | 0.022471 | 0.022471 | 0.0 | 0.16 Other | | 0.74 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 150 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155166 -185.49112 -185.49112 16.160916 -3.6259173 -36.629881 88.738547 -185.49112 0 1155200 -185.4926 -185.4926 3.98181 5.0732856 4.3265803 2.5455641 -185.4926 0 1155300 -185.4927 -185.4927 -2.463861 -1.037789 -0.09038046 -6.2634136 -185.4927 0 1155400 -185.49271 -185.49271 -2.2216386 -1.5682764 -1.4435599 -3.6530794 -185.49271 0 1155500 -185.49273 -185.49273 -0.62964369 -0.21541102 -0.33051125 -1.3430088 -185.49273 0 1155600 -185.49273 -185.49273 0.171465 -0.08564787 0.25263344 0.34740944 -185.49273 0 1155700 -185.49273 -185.49273 0.14741011 0.24404021 0.2438431 -0.04565296 -185.49273 0 1155800 -185.49273 -185.49273 -0.012404368 -0.019992001 0.15271143 -0.16993253 -185.49273 0 1155900 -185.49273 -185.49273 -0.30991037 -0.39026523 -0.65725742 0.11779152 -185.49273 0 1156000 -185.49273 -185.49273 -0.037558108 -0.11218696 0.026707944 -0.02719531 -185.49273 0 1156100 -185.49273 -185.49273 0.0047981298 0.034719238 0.0046217612 -0.02494661 -185.49273 0 1156200 -185.49273 -185.49273 0.021009883 0.019600654 -0.059584959 0.10301395 -185.49273 0 1156300 -185.49273 -185.49273 0.032358938 0.023269034 0.043400347 0.030407432 -185.49273 0 1156400 -185.49273 -185.49273 -0.0061774646 0.0014056089 -0.023237225 0.0032992219 -185.49273 0 1156500 -185.49273 -185.49273 -0.0080164368 0.002055469 0.0048667807 -0.03097156 -185.49273 0 1156600 -185.49273 -185.49273 -0.00025945349 -0.00035571008 -0.00039741667 -2.5233726e-05 -185.49273 0 1156700 -185.49273 -185.49273 -0.00027238252 -0.00045610707 -0.00058581548 0.000224775 -185.49273 0 1156800 -185.49273 -185.49273 1.4194729e-07 9.2619693e-06 -6.7062911e-06 -2.1298363e-06 -185.49273 0 1156899 -185.49273 -185.49273 -3.7649642e-08 5.1813044e-06 -4.3779381e-06 -9.1631528e-07 -185.49273 0 Loop time of 23.362 on 1 procs for 1733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.491119667 -185.492728783 -185.492728783 Force two-norm initial, final = 0.408991 2.91307e-08 Force max component initial, final = 0.370033 2.16099e-08 Final line search alpha, max atom move = 1 2.16099e-08 Iterations, force evaluations = 1733 3466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.678 | 19.678 | 19.678 | 0.0 | 84.23 Neigh | 1.6225 | 1.6225 | 1.6225 | 0.0 | 6.95 Comm | 0.51223 | 0.51223 | 0.51223 | 0.0 | 2.19 Output | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.00 Modify | 0.019778 | 0.019778 | 0.019778 | 0.0 | 0.08 Other | | 1.529 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 372 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156899 -185.42223 -185.42223 25.925622 -16.218691 -29.096419 123.09197 -185.42223 0 1156900 -185.42239 -185.42239 -17.212006 -17.115015 -19.681297 -14.839707 -185.42239 0 1157000 -185.42459 -185.42459 -4.7778761 -5.0144176 -4.0977133 -5.2214974 -185.42459 0 1157100 -185.42465 -185.42465 0.64562433 1.5069197 1.1229584 -0.69300517 -185.42465 0 1157200 -185.42467 -185.42467 0.056658984 0.29600721 -0.04372191 -0.082308352 -185.42467 0 1157300 -185.42467 -185.42467 -0.30837958 -0.23101505 -0.42389329 -0.2702304 -185.42467 0 1157400 -185.42467 -185.42467 -0.014588087 -0.0038390119 -0.031869772 -0.0080554787 -185.42467 0 1157500 -185.42467 -185.42467 -0.0041117926 -0.008313267 -0.0022199892 -0.0018021218 -185.42467 0 1157600 -185.42467 -185.42467 -0.0045532777 -0.0064067468 3.9272483e-05 -0.0072923587 -185.42467 0 1157700 -185.42467 -185.42467 -0.00051754596 -0.00017697687 0.00021163701 -0.001587298 -185.42467 0 1157787 -185.42467 -185.42467 3.0400185e-06 -6.9440129e-06 -1.1466938e-06 1.7210762e-05 -185.42467 0 Loop time of 12.2344 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 = -185.422234061 -185.424668596 -185.424668596 Force two-norm initial, final = 0.541003 8.29304e-08 Force max component initial, final = 0.513358 7.17613e-08 Final line search alpha, max atom move = 1 7.17613e-08 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.238 | 10.238 | 10.238 | 0.0 | 83.68 Neigh | 1.1275 | 1.1275 | 1.1275 | 0.0 | 9.22 Comm | 0.31431 | 0.31431 | 0.31431 | 0.0 | 2.57 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.022203 | 0.022203 | 0.022203 | 0.0 | 0.18 Other | | 0.5323 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 234 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 : 1157787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157787 -185.34736 -185.34736 32.483593 -30.385595 -22.599196 150.43557 -185.34736 0 1157800 -185.34968 -185.34968 -2.7710571 -25.345823 4.9023212 12.130331 -185.34968 0 1157900 -185.35047 -185.35047 2.696987 1.628853 11.361147 -4.899039 -185.35047 0 1158000 -185.3505 -185.3505 0.072128485 0.91116744 -0.65311651 -0.041665473 -185.3505 0 1158100 -185.3505 -185.3505 -0.152673 -0.00835954 -0.19067567 -0.25898378 -185.3505 0 1158200 -185.3505 -185.3505 0.10534859 0.036959495 0.23712552 0.041960752 -185.3505 0 1158300 -185.3505 -185.3505 0.0094757589 -0.017242341 -0.019291314 0.064960932 -185.3505 0 1158400 -185.3505 -185.3505 0.00016902941 0.002597655 -0.0026157453 0.00052517858 -185.3505 0 1158500 -185.3505 -185.3505 -6.1488101e-07 5.0873135e-05 -5.7706213e-05 4.9884344e-06 -185.3505 0 1158600 -185.3505 -185.3505 -2.0191356e-06 -1.091678e-05 -1.3941235e-05 1.8800608e-05 -185.3505 0 1158700 -185.3505 -185.3505 -5.700211e-06 -8.1563521e-06 -8.2526981e-06 -6.9158285e-07 -185.3505 0 1158800 -185.3505 -185.3505 -7.3214919e-06 -8.1245946e-06 -7.7038992e-06 -6.1359819e-06 -185.3505 0 1158900 -185.3505 -185.3505 -1.4310884e-05 -1.3402446e-05 -1.1796127e-05 -1.7734079e-05 -185.3505 0 1158931 -185.3505 -185.3505 2.0882468e-07 1.0906054e-07 2.9584592e-07 2.2156758e-07 -185.3505 0 Loop time of 14.8503 on 1 procs for 1144 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.347357935 -185.350498842 -185.350498842 Force two-norm initial, final = 0.656448 5.40721e-09 Force max component initial, final = 0.627543 1.23454e-09 Final line search alpha, max atom move = 1 1.23454e-09 Iterations, force evaluations = 1144 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.876 | 12.876 | 12.876 | 0.0 | 86.70 Neigh | 0.64323 | 0.64323 | 0.64323 | 0.0 | 4.33 Comm | 0.49113 | 0.49113 | 0.49113 | 0.0 | 3.31 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0023103 | 0.0023103 | 0.0023103 | 0.0 | 0.02 Other | | 0.8374 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 138 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 : 1158931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158931 -185.27103 -185.27103 35.417284 -31.076201 -23.184305 160.51236 -185.27103 0 1159000 -185.27427 -185.27427 -3.0243882 -2.9605737 -2.9704748 -3.1421162 -185.27427 0 1159100 -185.27441 -185.27441 2.6042773 4.6628094 4.4118837 -1.2618614 -185.27441 0 1159200 -185.27442 -185.27442 0.82601352 0.24470442 0.74481223 1.4885239 -185.27442 0 1159300 -185.27443 -185.27443 0.036245773 -0.022520557 -0.14735944 0.27861732 -185.27443 0 1159400 -185.27443 -185.27443 -0.014504154 -0.0023338802 0.080185862 -0.12136444 -185.27443 0 1159500 -185.27443 -185.27443 0.064645611 0.039497059 0.048492728 0.10594705 -185.27443 0 1159600 -185.27443 -185.27443 0.023294717 0.041321598 0.020787363 0.0077751915 -185.27443 0 1159700 -185.27443 -185.27443 0.00064532346 0.0096465317 -0.045462471 0.037751909 -185.27443 0 1159800 -185.27443 -185.27443 0.0023785433 0.00077132587 0.011022621 -0.0046583173 -185.27443 0 1159854 -185.27443 -185.27443 0.0017245993 0.0037811147 0.0026047903 -0.0012121071 -185.27443 0 Loop time of 12.9125 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.271025575 -185.274426275 -185.274426275 Force two-norm initial, final = 0.698507 2.75881e-05 Force max component initial, final = 0.66978 1.57862e-05 Final line search alpha, max atom move = 1 1.57862e-05 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 80.49 Neigh | 1.2523 | 1.2523 | 1.2523 | 0.0 | 9.70 Comm | 0.40504 | 0.40504 | 0.40504 | 0.0 | 3.14 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0019677 | 0.0019677 | 0.0019677 | 0.0 | 0.02 Other | | 0.86 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 292 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159854 -185.19698 -185.19698 32.801702 -38.977309 -13.509555 150.89197 -185.19698 0 1159900 -185.19997 -185.19997 1.4121017 -2.0157102 1.8849554 4.3670598 -185.19997 0 1160000 -185.20017 -185.20017 -3.8239078 -3.1488397 -3.8384588 -4.4844249 -185.20017 0 1160100 -185.20023 -185.20023 -3.4422336 -4.6528843 -4.8013461 -0.87247055 -185.20023 0 1160200 -185.20027 -185.20027 -1.3612598 -1.8849553 -1.7227172 -0.47610679 -185.20027 0 1160300 -185.20027 -185.20027 0.1387616 0.16276427 0.16020388 0.09331665 -185.20027 0 1160400 -185.20027 -185.20027 -0.020518129 -0.016722976 -0.00084932858 -0.043982084 -185.20027 0 1160500 -185.20027 -185.20027 -0.0012847836 -0.0037517106 -0.0026607739 0.0025581338 -185.20027 0 1160600 -185.20027 -185.20027 9.690707e-05 -0.0046127209 -0.0013896468 0.0062930889 -185.20027 0 1160700 -185.20027 -185.20027 -0.00010099842 4.4325915e-06 1.1950748e-05 -0.00031937861 -185.20027 0 1160788 -185.20027 -185.20027 -3.1055535e-07 6.1122373e-06 -4.9674534e-06 -2.0764499e-06 -185.20027 0 Loop time of 14.2897 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.19698243 -185.200274401 -185.200274401 Force two-norm initial, final = 0.662511 3.47978e-08 Force max component initial, final = 0.629858 2.5529e-08 Final line search alpha, max atom move = 1 2.5529e-08 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.58 | 10.58 | 10.58 | 0.0 | 74.04 Neigh | 2.4626 | 2.4626 | 2.4626 | 0.0 | 17.23 Comm | 0.46837 | 0.46837 | 0.46837 | 0.0 | 3.28 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.01 Other | | 0.7762 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 550 Dangerous builds = 462 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160788 -185.21246 -185.21246 -8.2737313 -5.992487 8.777193 -27.6059 -185.21246 0 1160800 -185.21254 -185.21254 -4.6582395 3.0131797 -10.802967 -6.1849315 -185.21254 0 1160900 -185.21256 -185.21256 -0.0019323184 -0.12488032 -0.11079028 0.22987364 -185.21256 0 1161000 -185.21256 -185.21256 -0.15232523 -0.14136493 -0.15086274 -0.16474802 -185.21256 0 1161100 -185.21256 -185.21256 -0.018934023 -0.14706793 0.031286231 0.058979634 -185.21256 0 1161200 -185.21256 -185.21256 0.065640794 0.074117038 0.097392914 0.025412429 -185.21256 0 1161300 -185.21256 -185.21256 0.0720874 0.10660343 0.098539661 0.011119106 -185.21256 0 1161400 -185.21256 -185.21256 0.053496926 0.077412024 0.080455836 0.0026229168 -185.21256 0 1161500 -185.21256 -185.21256 0.014899125 0.0045662037 0.023494784 0.016636389 -185.21256 0 1161600 -185.21256 -185.21256 0.034071289 0.0085171539 0.0092332016 0.084463511 -185.21256 0 1161700 -185.21256 -185.21256 0.003778675 0.0057874072 0.0018818855 0.0036667323 -185.21256 0 1161800 -185.21256 -185.21256 -8.7749496e-09 3.1553222e-07 5.7815906e-08 -3.9967297e-07 -185.21256 0 1161894 -185.21256 -185.21256 1.2799865e-08 1.0887131e-08 1.2769625e-08 1.474284e-08 -185.21256 0 Loop time of 14.1908 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.212464315 -185.2125646 -185.2125646 Force two-norm initial, final = 0.124932 1.17729e-10 Force max component initial, final = 0.115279 6.1565e-11 Final line search alpha, max atom move = 1 6.1565e-11 Iterations, force evaluations = 1106 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.465 | 12.465 | 12.465 | 0.0 | 87.84 Neigh | 0.39135 | 0.39135 | 0.39135 | 0.0 | 2.76 Comm | 0.38028 | 0.38028 | 0.38028 | 0.0 | 2.68 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0022638 | 0.0022638 | 0.0022638 | 0.0 | 0.02 Other | | 0.951 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161894 -185.14117 -185.14117 24.808451 -48.247948 -9.4410909 132.11439 -185.14117 0 1161900 -185.14286 -185.14286 7.2571621 10.338124 3.2401455 8.1932164 -185.14286 0 1162000 -185.14373 -185.14373 -1.4015548 -4.4494278 -2.723584 2.9683473 -185.14373 0 1162100 -185.14375 -185.14375 0.96298266 -0.091379284 -0.027414285 3.0077415 -185.14375 0 1162200 -185.14376 -185.14376 0.6630663 0.1279452 -0.11617123 1.9774249 -185.14376 0 1162300 -185.14377 -185.14377 -0.09242656 -0.18527855 -0.04201511 -0.049986018 -185.14377 0 1162400 -185.14377 -185.14377 -0.012942081 -0.027395454 0.03609847 -0.047529259 -185.14377 0 1162500 -185.14377 -185.14377 -0.0031382976 0.0071300228 -0.026763874 0.010218958 -185.14377 0 1162600 -185.14377 -185.14377 0.0020817835 0.0020681159 0.0021237188 0.0020535157 -185.14377 0 1162700 -185.14377 -185.14377 -4.0009005e-07 -9.0499867e-06 7.7912498e-06 5.846676e-08 -185.14377 0 1162800 -185.14377 -185.14377 1.1877405e-08 2.867787e-08 8.5597176e-09 -1.6053728e-09 -185.14377 0 1162847 -185.14377 -185.14377 8.7021388e-09 -2.0639032e-08 -5.4733021e-09 5.2218751e-08 -185.14377 0 Loop time of 14.1194 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.141165585 -185.143766102 -185.143766102 Force two-norm initial, final = 0.597533 2.36471e-10 Force max component initial, final = 0.551648 2.18005e-10 Final line search alpha, max atom move = 1 2.18005e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.062 | 11.062 | 11.062 | 0.0 | 78.34 Neigh | 1.8102 | 1.8102 | 1.8102 | 0.0 | 12.82 Comm | 0.47081 | 0.47081 | 0.47081 | 0.0 | 3.33 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0019436 | 0.0019436 | 0.0019436 | 0.0 | 0.01 Other | | 0.7745 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 471 Dangerous builds = 395 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162847 -185.07923 -185.07923 28.647604 -44.875948 -4.5159676 135.33473 -185.07923 0 1162900 -185.08141 -185.08141 -6.1547924 -12.09678 3.4591362 -9.8267336 -185.08141 0 1163000 -185.08151 -185.08151 1.5971928 2.1657917 2.6186073 0.0071794527 -185.08151 0 1163100 -185.08154 -185.08154 1.4335459 2.205366 1.8051894 0.29008235 -185.08154 0 1163200 -185.08155 -185.08155 -0.074000075 -0.075345936 -0.071345247 -0.07530904 -185.08155 0 1163300 -185.08155 -185.08155 0.115211 -0.099234885 0.26340861 0.18145929 -185.08155 0 1163400 -185.08155 -185.08155 -0.0096936894 -0.006303746 -0.027880833 0.0051035109 -185.08155 0 1163500 -185.08155 -185.08155 0.00022375953 9.7653949e-05 0.0010838951 -0.00051027049 -185.08155 0 1163553 -185.08155 -185.08155 5.9328956e-07 -9.2481943e-07 1.421471e-06 1.2832171e-06 -185.08155 0 Loop time of 10.9177 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.079233841 -185.081551634 -185.081551634 Force two-norm initial, final = 0.603375 7.72571e-07 Force max component initial, final = 0.56526 1.80765e-07 Final line search alpha, max atom move = 0.5 9.03826e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1046 | 8.1046 | 8.1046 | 0.0 | 74.23 Neigh | 1.808 | 1.808 | 1.808 | 0.0 | 16.56 Comm | 0.20732 | 0.20732 | 0.20732 | 0.0 | 1.90 Output | 0.020671 | 0.020671 | 0.020671 | 0.0 | 0.19 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.01 Other | | 0.7757 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 424 Dangerous builds = 361 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163553 -185.02595 -185.02595 11.453729 -58.668971 -3.4395259 96.469684 -185.02595 0 1163600 -185.02728 -185.02728 -5.0878822 -4.5797074 -3.8381302 -6.845809 -185.02728 0 1163700 -185.02735 -185.02735 0.86761237 1.4110255 1.3675743 -0.1757627 -185.02735 0 1163800 -185.02737 -185.02737 1.8335864 2.5112168 2.5640899 0.4254525 -185.02737 0 1163900 -185.02738 -185.02738 0.13419203 0.7204086 0.66989783 -0.98773034 -185.02738 0 1164000 -185.02738 -185.02738 0.22647957 0.21152713 0.18729963 0.28061195 -185.02738 0 1164100 -185.02738 -185.02738 -0.04453671 -0.041688377 0.023068304 -0.11499006 -185.02738 0 1164200 -185.02738 -185.02738 -0.0018115791 -0.0032705698 -0.01680078 0.014636612 -185.02738 0 1164300 -185.02738 -185.02738 -0.11358438 -0.13532367 0.0048241245 -0.2102536 -185.02738 0 1164400 -185.02738 -185.02738 -0.00027046754 -0.0004719771 -0.00066916785 0.00032974234 -185.02738 0 1164500 -185.02738 -185.02738 0.00019233933 0.00026009893 0.00015642531 0.00016049375 -185.02738 0 1164519 -185.02738 -185.02738 -0.00011740877 -6.6268015e-05 0.00014925272 -0.00043521103 -185.02738 0 Loop time of 14.0285 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 = -185.02594757 -185.027377029 -185.027377029 Force two-norm initial, final = 0.478577 1.94727e-06 Force max component initial, final = 0.403048 1.81798e-06 Final line search alpha, max atom move = 1 1.81798e-06 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.762 | 10.762 | 10.762 | 0.0 | 76.72 Neigh | 1.918 | 1.918 | 1.918 | 0.0 | 13.67 Comm | 0.34171 | 0.34171 | 0.34171 | 0.0 | 2.44 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0019681 | 0.0019681 | 0.0019681 | 0.0 | 0.01 Other | | 1.004 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 419 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164519 -184.98179 -184.98179 12.041985 -45.118017 -1.7406955 82.984668 -184.98179 0 1164600 -184.98277 -184.98277 3.0769601 1.8940442 1.2821468 6.0546894 -184.98277 0 1164700 -184.98278 -184.98278 0.83478469 -0.27152938 -0.089750003 2.8656334 -184.98278 0 1164800 -184.98279 -184.98279 0.63651453 0.014995797 -0.089926017 1.9844738 -184.98279 0 1164900 -184.9828 -184.9828 -0.012226028 -0.027026413 -0.028322583 0.018670912 -184.9828 0 1165000 -184.9828 -184.9828 -0.029309617 0.12306552 -0.18010465 -0.030889715 -184.9828 0 1165100 -184.9828 -184.9828 0.016220874 0.016387486 -0.0012719942 0.033547131 -184.9828 0 1165200 -184.9828 -184.9828 0.0017671439 0.0033711474 -0.0045607924 0.0064910766 -184.9828 0 1165286 -184.9828 -184.9828 2.5526324e-05 0.00016027503 -0.00011047963 2.6783565e-05 -184.9828 0 Loop time of 11.3534 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.981794976 -184.982797954 -184.982797954 Force two-norm initial, final = 0.400242 1.86442e-06 Force max component initial, final = 0.346758 6.69954e-07 Final line search alpha, max atom move = 0.5 3.34977e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8259 | 8.8259 | 8.8259 | 0.0 | 77.74 Neigh | 1.6702 | 1.6702 | 1.6702 | 0.0 | 14.71 Comm | 0.25964 | 0.25964 | 0.25964 | 0.0 | 2.29 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.01794 | 0.01794 | 0.01794 | 0.0 | 0.16 Other | | 0.5794 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 376 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165286 -184.9477 -184.9477 12.583884 -27.546999 -1.9986155 67.297266 -184.9477 0 1165300 -184.94821 -184.94821 -22.033687 -20.933124 -17.774054 -27.393884 -184.94821 0 1165400 -184.94834 -184.94834 1.3288547 -1.9634768 1.1173161 4.8327249 -184.94834 0 1165500 -184.94835 -184.94835 -0.058486137 0.06235549 -0.0070370771 -0.23077682 -184.94835 0 1165600 -184.94835 -184.94835 0.073034049 -0.0084676392 -0.14714994 0.37471972 -184.94835 0 1165700 -184.94835 -184.94835 0.0038672289 -0.0068768735 0.00049394231 0.017984618 -184.94835 0 1165800 -184.94835 -184.94835 -0.00085510937 0.0001187727 -0.0017554293 -0.00092867153 -184.94835 0 1165826 -184.94835 -184.94835 -5.0148625e-05 -3.2226902e-05 -5.5480712e-05 -6.2738261e-05 -184.94835 0 Loop time of 7.30216 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.947700218 -184.948353578 -184.948353578 Force two-norm initial, final = 0.308293 1.308e-06 Force max component initial, final = 0.281247 3.36906e-07 Final line search alpha, max atom move = 1 3.36906e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4295 | 6.4295 | 6.4295 | 0.0 | 88.05 Neigh | 0.44183 | 0.44183 | 0.44183 | 0.0 | 6.05 Comm | 0.18646 | 0.18646 | 0.18646 | 0.0 | 2.55 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.02 Other | | 0.2431 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 1165826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165826 -184.92468 -184.92468 8.6161368 -21.910102 2.5262996 45.232213 -184.92468 0 1165900 -184.92495 -184.92495 1.8136537 2.2497074 2.0562856 1.1349681 -184.92495 0 1166000 -184.92496 -184.92496 0.070260208 0.00036747712 0.14092723 0.069485913 -184.92496 0 1166100 -184.92496 -184.92496 0.036593879 -0.005284589 0.081432902 0.033633324 -184.92496 0 1166200 -184.92496 -184.92496 -0.016495793 -0.0034729512 -0.0090646543 -0.036949772 -184.92496 0 1166300 -184.92496 -184.92496 -0.0050228561 -0.01388122 -0.0055063828 0.0043190345 -184.92496 0 1166400 -184.92496 -184.92496 -8.7104577e-06 -1.2145794e-05 -2.3566217e-05 9.5806375e-06 -184.92496 0 1166500 -184.92496 -184.92496 -8.4430306e-07 -1.1385461e-05 1.2191314e-05 -3.3387629e-06 -184.92496 0 1166532 -184.92496 -184.92496 1.4197285e-09 1.9924206e-09 -9.5791794e-09 1.1845944e-08 -184.92496 0 Loop time of 9.2014 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.924678587 -184.924962705 -184.924962705 Force two-norm initial, final = 0.213141 1.64777e-09 Force max component initial, final = 0.189067 3.74319e-10 Final line search alpha, max atom move = 0.5 1.8716e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8969 | 7.8969 | 7.8969 | 0.0 | 85.82 Neigh | 0.31741 | 0.31741 | 0.31741 | 0.0 | 3.45 Comm | 0.29453 | 0.29453 | 0.29453 | 0.0 | 3.20 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 0.02 Other | | 0.6908 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 85 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 : 1166532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166532 -184.91374 -184.91374 1.9879425 -12.886309 -2.6057425 21.455879 -184.91374 0 1166600 -184.91383 -184.91383 0.095987809 0.078845673 -0.31246366 0.52158141 -184.91383 0 1166700 -184.91383 -184.91383 -0.048420192 0.047113914 -0.021403213 -0.17097128 -184.91383 0 1166800 -184.91383 -184.91383 0.0051311397 -0.0061003825 -0.0087915643 0.030285366 -184.91383 0 1166900 -184.91383 -184.91383 0.00049977958 0.00029049588 0.00080908781 0.00039975506 -184.91383 0 1166945 -184.91383 -184.91383 -7.8898332e-06 7.0015785e-06 -1.8939462e-05 -1.1731616e-05 -184.91383 0 Loop time of 5.27655 on 1 procs for 413 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.913744951 -184.913829576 -184.913829576 Force two-norm initial, final = 0.10667 1.16015e-06 Force max component initial, final = 0.0896926 2.70509e-07 Final line search alpha, max atom move = 1 2.70509e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6705 | 4.6705 | 4.6705 | 0.0 | 88.51 Neigh | 0.15892 | 0.15892 | 0.15892 | 0.0 | 3.01 Comm | 0.14075 | 0.14075 | 0.14075 | 0.0 | 2.67 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.021287 | 0.021287 | 0.021287 | 0.0 | 0.40 Other | | 0.2849 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 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 : 1166945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166945 -184.91461 -184.91461 -6.3753127 -1.9272427 -6.6160982 -10.582597 -184.91461 0 1167000 -184.91462 -184.91462 0.029200096 0.12957135 -0.13605102 0.094079968 -184.91462 0 1167100 -184.91462 -184.91462 -0.022235991 -0.035137801 -0.010899181 -0.02067099 -184.91462 0 1167200 -184.91462 -184.91462 0.076693255 0.011552684 -0.064599985 0.28312707 -184.91462 0 1167300 -184.91462 -184.91462 0.01580971 -0.013978313 0.032111347 0.029296094 -184.91462 0 1167400 -184.91462 -184.91462 2.7372053e-05 -0.0027991195 -0.0021958667 0.0050771024 -184.91462 0 1167453 -184.91462 -184.91462 1.0905685e-05 -0.00016371909 0.00017109158 2.5344568e-05 -184.91462 0 Loop time of 6.46256 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 = -184.914605127 -184.91462246 -184.91462246 Force two-norm initial, final = 0.0531598 1.01661e-06 Force max component initial, final = 0.04424 7.15204e-07 Final line search alpha, max atom move = 1 7.15204e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7397 | 5.7397 | 5.7397 | 0.0 | 88.81 Neigh | 0.11346 | 0.11346 | 0.11346 | 0.0 | 1.76 Comm | 0.15016 | 0.15016 | 0.15016 | 0.0 | 2.32 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.02 Other | | 0.458 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167453 -184.92743 -184.92743 -2.6472104 20.046548 -4.1079111 -23.880268 -184.92743 0 1167500 -184.92751 -184.92751 -0.3972231 -0.6238106 -0.28040097 -0.28745774 -184.92751 0 1167600 -184.92752 -184.92752 0.071964771 0.091194116 0.089153261 0.035546937 -184.92752 0 1167700 -184.92752 -184.92752 -0.016556548 -0.021343079 -0.016177619 -0.012148946 -184.92752 0 1167800 -184.92752 -184.92752 0.00063771976 -4.3910685e-05 -0.0024116883 0.0043687583 -184.92752 0 1167900 -184.92752 -184.92752 0.00048059477 -0.00047507388 -0.00050699813 0.0024238563 -184.92752 0 1168000 -184.92752 -184.92752 0.00077562766 0.00093236657 0.00093722886 0.00045728754 -184.92752 0 1168019 -184.92752 -184.92752 0.00016528677 0.00014962077 0.00014817881 0.00019806074 -184.92752 0 Loop time of 7.42768 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 = -184.927426951 -184.927517258 -184.927517258 Force two-norm initial, final = 0.132734 1.36701e-06 Force max component initial, final = 0.0998228 8.27956e-07 Final line search alpha, max atom move = 1 8.27956e-07 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7203 | 6.7203 | 6.7203 | 0.0 | 90.48 Neigh | 0.18518 | 0.18518 | 0.18518 | 0.0 | 2.49 Comm | 0.13133 | 0.13133 | 0.13133 | 0.0 | 1.77 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.02 Other | | 0.3895 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22380 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 192.931 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 : 1168019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168019 -184.95194 -184.95194 -8.8882487 21.972392 -1.8067695 -46.830369 -184.95194 0 1168100 -184.95224 -184.95224 0.49396491 0.4698934 0.10704616 0.90495518 -184.95224 0 1168200 -184.95226 -184.95226 -0.0047012886 0.27431422 0.16540363 -0.45382171 -184.95226 0 1168300 -184.95226 -184.95226 -0.023360974 -0.025829635 -0.023950925 -0.020302361 -184.95226 0 1168400 -184.95226 -184.95226 -0.0022216742 -0.0015304158 0.00055534062 -0.0056899475 -184.95226 0 1168500 -184.95226 -184.95226 -0.013969869 -0.018857538 -0.0012938595 -0.021758209 -184.95226 0 1168600 -184.95226 -184.95226 -7.4825088e-05 -0.00012561562 -4.6845672e-05 -5.2013974e-05 -184.95226 0 1168700 -184.95226 -184.95226 -8.7048037e-06 -6.0816706e-06 -1.1050714e-05 -8.982027e-06 -184.95226 0 1168800 -184.95226 -184.95226 -1.2495027e-07 3.6068331e-08 -2.7281057e-07 -1.3810856e-07 -184.95226 0 1168900 -184.95226 -184.95226 1.4325251e-09 2.3509962e-09 8.9108833e-10 1.0554908e-09 -184.95226 0 1168966 -184.95226 -184.95226 -2.5179011e-09 -3.4880716e-09 -2.6086345e-10 -3.8047683e-09 -184.95226 0 Loop time of 12.2703 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.951943561 -184.952259729 -184.952259729 Force two-norm initial, final = 0.219257 2.4597e-11 Force max component initial, final = 0.19575 1.59046e-11 Final line search alpha, max atom move = 1 1.59046e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.753 | 10.753 | 10.753 | 0.0 | 87.63 Neigh | 0.3274 | 0.3274 | 0.3274 | 0.0 | 2.67 Comm | 0.26544 | 0.26544 | 0.26544 | 0.0 | 2.16 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0019326 | 0.0019326 | 0.0019326 | 0.0 | 0.02 Other | | 0.9225 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 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 : 1168966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168966 -184.98716 -184.98716 -2.3606274 33.935585 7.4094934 -48.426961 -184.98716 0 1169000 -184.98761 -184.98761 -5.5905182 -6.7580548 -3.5328206 -6.4806793 -184.98761 0 1169100 -184.98767 -184.98767 1.0860855 0.62647033 0.56521298 2.0665732 -184.98767 0 1169200 -184.98768 -184.98768 0.01840818 -0.034792443 0.11649988 -0.026482899 -184.98768 0 1169300 -184.98768 -184.98768 0.1186119 0.42673861 0.30625953 -0.37716244 -184.98768 0 1169400 -184.98768 -184.98768 -0.044623933 -0.074978762 -0.011118889 -0.047774147 -184.98768 0 1169500 -184.98768 -184.98768 1.2280665e-05 0.0045197012 -0.0049893437 0.00050648457 -184.98768 0 1169598 -184.98768 -184.98768 -0.00019139623 0.00045973559 -0.00091106369 -0.00012286058 -184.98768 0 Loop time of 8.95973 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.987163353 -184.987684689 -184.987684689 Force two-norm initial, final = 0.253889 4.30604e-06 Force max component initial, final = 0.202399 3.80769e-06 Final line search alpha, max atom move = 1 3.80769e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2789 | 7.2789 | 7.2789 | 0.0 | 81.24 Neigh | 0.79217 | 0.79217 | 0.79217 | 0.0 | 8.84 Comm | 0.32389 | 0.32389 | 0.32389 | 0.0 | 3.61 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.01 Other | | 0.5633 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 214 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 : 1169598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169598 -185.03207 -185.03207 -11.675746 40.303848 6.3462672 -81.677352 -185.03207 0 1169600 -185.03217 -185.03217 -11.534284 -15.718488 -12.46411 -6.4202544 -185.03217 0 1169700 -185.0331 -185.0331 1.418172 1.8531603 0.91502638 1.4863294 -185.0331 0 1169800 -185.03314 -185.03314 -2.8494616 -3.4153345 -3.2338168 -1.8992336 -185.03314 0 1169900 -185.03314 -185.03314 -0.025323965 -0.027750268 0.12710994 -0.17533157 -185.03314 0 1170000 -185.03315 -185.03315 0.046308096 0.13269167 0.10651564 -0.10028302 -185.03315 0 1170100 -185.03315 -185.03315 0.036936355 0.037568236 0.015834296 0.057406532 -185.03315 0 1170200 -185.03315 -185.03315 -0.02588961 -0.072625293 -0.049582782 0.044539246 -185.03315 0 1170300 -185.03315 -185.03315 0.0047793655 0.0055888393 0.0059311456 0.0028181117 -185.03315 0 1170400 -185.03315 -185.03315 0.00013386411 0.00014894657 0.00014140649 0.00011123927 -185.03315 0 1170500 -185.03315 -185.03315 -2.1299284e-08 -8.5703957e-07 7.1462978e-07 7.8511946e-08 -185.03315 0 1170523 -185.03315 -185.03315 -2.158825e-07 2.3196359e-06 -2.4396821e-06 -5.2760122e-07 -185.03315 0 Loop time of 12.7236 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.032074682 -185.033145343 -185.033145343 Force two-norm initial, final = 0.387006 1.43063e-08 Force max component initial, final = 0.341349 1.01948e-08 Final line search alpha, max atom move = 1 1.01948e-08 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.953 | 10.953 | 10.953 | 0.0 | 86.08 Neigh | 0.85029 | 0.85029 | 0.85029 | 0.0 | 6.68 Comm | 0.32348 | 0.32348 | 0.32348 | 0.0 | 2.54 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0019386 | 0.0019386 | 0.0019386 | 0.0 | 0.02 Other | | 0.5946 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 232 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 : 1170523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170523 -185.08626 -185.08626 -14.64492 46.116489 7.5884056 -97.639654 -185.08626 0 1170600 -185.08766 -185.08766 -1.7932287 1.3574042 -2.1812967 -4.5557937 -185.08766 0 1170700 -185.08771 -185.08771 -1.7212077 0.18348016 0.059571579 -5.4066748 -185.08771 0 1170800 -185.08774 -185.08774 -0.9792075 -0.25643294 -0.029718993 -2.6514706 -185.08774 0 1170900 -185.08775 -185.08775 -0.027952361 0.060075226 0.097594153 -0.24152646 -185.08775 0 1171000 -185.08775 -185.08775 0.18111018 0.056046135 0.28099087 0.20629354 -185.08775 0 1171100 -185.08775 -185.08775 0.024896768 -0.013357994 0.084654643 0.0033936532 -185.08775 0 1171200 -185.08775 -185.08775 -0.1216337 -0.039100288 -0.2291509 -0.096649906 -185.08775 0 1171300 -185.08775 -185.08775 -0.0018775696 0.068008813 0.00076798303 -0.074409505 -185.08775 0 1171400 -185.08775 -185.08775 -0.00088842196 -0.00019114792 0.00058650191 -0.0030606199 -185.08775 0 1171500 -185.08775 -185.08775 4.6279967e-05 -9.0082137e-05 0.00035935382 -0.00013043179 -185.08775 0 1171600 -185.08775 -185.08775 -1.2111295e-07 9.3344382e-06 7.1956569e-06 -1.6893434e-05 -185.08775 0 1171663 -185.08775 -185.08775 3.4565821e-09 6.8420513e-09 4.959488e-09 -1.431793e-09 -185.08775 0 Loop time of 16.9623 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.086261995 -185.087747044 -185.087747044 Force two-norm initial, final = 0.458881 6.03187e-11 Force max component initial, final = 0.407985 2.8578e-11 Final line search alpha, max atom move = 1 2.8578e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.81 | 12.81 | 12.81 | 0.0 | 75.52 Neigh | 2.5213 | 2.5213 | 2.5213 | 0.0 | 14.86 Comm | 0.58797 | 0.58797 | 0.58797 | 0.0 | 3.47 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0023663 | 0.0023663 | 0.0023663 | 0.0 | 0.01 Other | | 1.04 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 542 Dangerous builds = 467 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171663 -185.14769 -185.14769 -26.935265 40.488552 8.0801974 -129.37455 -185.14769 0 1171700 -185.14965 -185.14965 8.8447519 11.472495 7.5494736 7.5122869 -185.14965 0 1171800 -185.14988 -185.14988 -3.0339842 -3.6498386 -4.7877361 -0.66437801 -185.14988 0 1171900 -185.14996 -185.14996 -1.3571571 -3.0893232 -2.3738921 1.3917439 -185.14996 0 1172000 -185.14999 -185.14999 -0.82094192 -1.3345038 -1.838024 0.70970208 -185.14999 0 1172100 -185.14999 -185.14999 -0.10253868 -0.3664855 -0.67961605 0.7384855 -185.14999 0 1172200 -185.15 -185.15 0.014162771 0.15297621 0.014725067 -0.12521296 -185.15 0 1172300 -185.15 -185.15 0.13999523 0.15554891 0.076410872 0.18802592 -185.15 0 1172400 -185.15 -185.15 -0.00016512179 -0.0033965156 0.0038168582 -0.00091570796 -185.15 0 1172500 -185.15 -185.15 0.0022452011 0.0071689828 -0.0048475729 0.0044141935 -185.15 0 1172600 -185.15 -185.15 0.00010371942 6.2538561e-05 0.00013513146 0.00011348825 -185.15 0 1172700 -185.15 -185.15 3.5196736e-05 2.6634106e-05 2.7311632e-05 5.164447e-05 -185.15 0 1172721 -185.15 -185.15 -1.1490082e-09 1.7582991e-08 4.9001838e-08 -7.0031853e-08 -185.15 0 Loop time of 15.7127 on 1 procs for 1058 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.147692095 -185.149996772 -185.149996772 Force two-norm initial, final = 0.574419 2.85936e-08 Force max component initial, final = 0.540492 6.89746e-09 Final line search alpha, max atom move = 0.5 3.44873e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.129 | 12.129 | 12.129 | 0.0 | 77.19 Neigh | 2.1485 | 2.1485 | 2.1485 | 0.0 | 13.67 Comm | 0.56458 | 0.56458 | 0.56458 | 0.0 | 3.59 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.043006 | 0.043006 | 0.043006 | 0.0 | 0.27 Other | | 0.8272 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 492 Dangerous builds = 377 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172721 -185.21562 -185.21562 -34.811809 39.792604 3.8815536 -148.10959 -185.21562 0 1172800 -185.2185 -185.2185 1.9261757 2.2748207 1.4638793 2.0398272 -185.2185 0 1172900 -185.21864 -185.21864 -2.1034584 -3.1983574 -2.8674226 -0.24459507 -185.21864 0 1173000 -185.21866 -185.21866 -1.766954 -2.2054115 -2.5116381 -0.58381226 -185.21866 0 1173100 -185.21866 -185.21866 -0.075851481 -0.13965271 -0.063965165 -0.023936571 -185.21866 0 1173200 -185.21866 -185.21866 0.10308263 0.18717824 0.077512736 0.044556924 -185.21866 0 1173300 -185.21866 -185.21866 0.0050572031 0.050598664 -0.068074244 0.032647189 -185.21866 0 1173400 -185.21866 -185.21866 0.00037661813 0.0024496541 0.0021249634 -0.0034447631 -185.21866 0 1173409 -185.21866 -185.21866 -0.00011099536 -0.0001491312 -6.6934216e-05 -0.00011692065 -185.21866 0 Loop time of 10.7023 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.215623599 -185.218661903 -185.218661903 Force two-norm initial, final = 0.648463 1.17022e-06 Force max component initial, final = 0.618561 6.2242e-07 Final line search alpha, max atom move = 1 6.2242e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8003 | 7.8003 | 7.8003 | 0.0 | 72.88 Neigh | 1.9905 | 1.9905 | 1.9905 | 0.0 | 18.60 Comm | 0.3654 | 0.3654 | 0.3654 | 0.0 | 3.41 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.20 Other | | 0.5241 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 416 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173409 -185.28881 -185.28881 -26.249735 39.852958 12.892078 -131.49424 -185.28881 0 1173500 -185.29163 -185.29163 0.49002897 -3.1296166 0.61151635 3.9881871 -185.29163 0 1173600 -185.2917 -185.2917 0.2374198 0.18627117 0.14236481 0.38362342 -185.2917 0 1173700 -185.2917 -185.2917 -0.21171647 -0.12678986 -0.54917048 0.040810924 -185.2917 0 1173800 -185.2917 -185.2917 0.11221846 0.27208414 0.21001609 -0.14544485 -185.2917 0 1173900 -185.2917 -185.2917 0.034136222 -0.0031374082 0.13294876 -0.027402685 -185.2917 0 1174000 -185.2917 -185.2917 0.072151992 0.024679794 0.061241627 0.13053456 -185.2917 0 1174100 -185.2917 -185.2917 0.078906229 0.016334916 0.061605449 0.15877832 -185.2917 0 1174200 -185.2917 -185.2917 0.0021537322 -0.0043758961 0.0059674233 0.0048696695 -185.2917 0 1174300 -185.2917 -185.2917 0.0011083324 0.0028412279 -0.00088444682 0.001368216 -185.2917 0 1174400 -185.2917 -185.2917 0.0020133583 0.0017563177 0.00084455965 0.0034391975 -185.2917 0 1174500 -185.2917 -185.2917 -3.8303238e-05 2.9355082e-05 9.0177466e-05 -0.00023444226 -185.2917 0 1174523 -185.2917 -185.2917 0.00069600644 -0.00013184137 0.0014135443 0.00080631635 -185.2917 0 Loop time of 14.7309 on 1 procs for 1114 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.288805618 -185.291700955 -185.291700955 Force two-norm initial, final = 0.585073 6.82952e-06 Force max component initial, final = 0.548933 5.89915e-06 Final line search alpha, max atom move = 1 5.89915e-06 Iterations, force evaluations = 1114 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.962 | 12.962 | 12.962 | 0.0 | 87.99 Neigh | 0.63018 | 0.63018 | 0.63018 | 0.0 | 4.28 Comm | 0.32736 | 0.32736 | 0.32736 | 0.0 | 2.22 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0022914 | 0.0022914 | 0.0022914 | 0.0 | 0.02 Other | | 0.8088 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22485 ave 22485 max 22485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22485 Ave neighs/atom = 193.836 Neighbor list builds = 152 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 : 1174523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174523 -185.36299 -185.36299 -18.469963 40.936905 26.312254 -122.65905 -185.36299 0 1174600 -185.36551 -185.36551 0.47573124 0.17714941 1.0862191 0.16382518 -185.36551 0 1174700 -185.36558 -185.36558 -3.1322751 -4.1922674 -1.5285519 -3.676006 -185.36558 0 1174800 -185.36559 -185.36559 0.1002175 0.17406371 0.043467519 0.083121279 -185.36559 0 1174900 -185.36559 -185.36559 0.0026200407 0.012237315 -0.0065867941 0.0022096013 -185.36559 0 1175000 -185.36559 -185.36559 0.0063381742 0.057169681 -0.025520595 -0.012634564 -185.36559 0 1175100 -185.36559 -185.36559 -0.0010130138 -0.0073798644 0.021400272 -0.017059449 -185.36559 0 1175200 -185.36559 -185.36559 -0.006434278 -0.0071465089 0.0011501633 -0.013306488 -185.36559 0 1175300 -185.36559 -185.36559 -0.0021689878 0.022200763 -0.011293023 -0.017414703 -185.36559 0 1175351 -185.36559 -185.36559 0.00032492115 0.00025718199 0.00011935709 0.00059822437 -185.36559 0 Loop time of 11.0476 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.362987355 -185.3655885 -185.3655885 Force two-norm initial, final = 0.559818 2.84944e-06 Force max component initial, final = 0.511862 2.49711e-06 Final line search alpha, max atom move = 1 2.49711e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5932 | 9.5932 | 9.5932 | 0.0 | 86.83 Neigh | 0.52381 | 0.52381 | 0.52381 | 0.0 | 4.74 Comm | 0.25923 | 0.25923 | 0.25923 | 0.0 | 2.35 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.02 Other | | 0.6694 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 136 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 : 1175351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175351 -185.43382 -185.43382 -15.276289 34.663987 37.053256 -117.54611 -185.43382 0 1175400 -185.43608 -185.43608 -9.889036 -17.120896 -10.064835 -2.4813775 -185.43608 0 1175500 -185.43623 -185.43623 0.84888866 1.3975693 1.4941218 -0.34502505 -185.43623 0 1175600 -185.43628 -185.43628 1.6996085 2.1693088 2.4892306 0.44028613 -185.43628 0 1175700 -185.43629 -185.43629 0.10890859 0.10238226 0.099212812 0.12513071 -185.43629 0 1175800 -185.43629 -185.43629 -0.047688358 -0.23930898 -0.11446191 0.21070582 -185.43629 0 1175900 -185.43629 -185.43629 0.079030493 0.18441503 0.12415947 -0.071483014 -185.43629 0 1176000 -185.43629 -185.43629 -0.021480779 0.037223556 0.059484041 -0.16114993 -185.43629 0 1176100 -185.43629 -185.43629 0.046668885 0.067810079 0.080564338 -0.0083677619 -185.43629 0 1176200 -185.43629 -185.43629 0.0039197137 -0.011470125 -0.029958037 0.053187303 -185.43629 0 1176300 -185.43629 -185.43629 0.09840025 0.054415332 0.059796584 0.18098883 -185.43629 0 1176400 -185.43629 -185.43629 0.064100955 0.042139992 0.038140722 0.11202215 -185.43629 0 1176450 -185.43629 -185.43629 -0.0011961298 -4.213565e-05 -0.006428442 0.0028821883 -185.43629 0 Loop time of 15.7357 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.433815692 -185.436285901 -185.436285901 Force two-norm initial, final = 0.542564 3.46454e-05 Force max component initial, final = 0.490426 2.68128e-05 Final line search alpha, max atom move = 0.5 1.34064e-05 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 77.60 Neigh | 1.9614 | 1.9614 | 1.9614 | 0.0 | 12.46 Comm | 0.53977 | 0.53977 | 0.53977 | 0.0 | 3.43 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0022576 | 0.0022576 | 0.0022576 | 0.0 | 0.01 Other | | 1.021 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 398 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176450 -185.49822 -185.49822 -23.284548 15.747594 24.299893 -109.90113 -185.49822 0 1176500 -185.50002 -185.50002 0.24756427 10.017395 4.1513593 -13.426061 -185.50002 0 1176600 -185.50018 -185.50018 -2.785325 -0.32738843 0.027844039 -8.0564306 -185.50018 0 1176700 -185.50025 -185.50025 -2.0530326 -1.096715 0.3151886 -5.3775715 -185.50025 0 1176800 -185.50028 -185.50028 -0.79796888 -0.030179112 -0.12681443 -2.2369131 -185.50028 0 1176900 -185.50028 -185.50028 -0.22490286 -0.27215209 -0.32795438 -0.074602126 -185.50028 0 1177000 -185.50028 -185.50028 0.25259184 0.095455451 0.18790178 0.4744183 -185.50028 0 1177100 -185.50028 -185.50028 -0.080788594 -0.10541612 -0.020695567 -0.11625409 -185.50028 0 1177200 -185.50028 -185.50028 -0.0045205064 -0.00042316604 -0.0054450129 -0.0076933403 -185.50028 0 1177300 -185.50028 -185.50028 -0.00060737934 -7.3686748e-05 -0.0033884569 0.0016400056 -185.50028 0 1177400 -185.50028 -185.50028 -0.0014652701 -0.0038235865 -0.0010346939 0.00046247011 -185.50028 0 1177500 -185.50028 -185.50028 -1.868288e-05 -1.6044788e-05 -2.2711906e-05 -1.7291948e-05 -185.50028 0 1177512 -185.50028 -185.50028 2.6876112e-07 -5.8596571e-07 8.5340293e-07 5.3884613e-07 -185.50028 0 Loop time of 16.4158 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.498220632 -185.500284754 -185.500284754 Force two-norm initial, final = 0.482034 5.85279e-08 Force max component initial, final = 0.458438 1.18709e-08 Final line search alpha, max atom move = 0.5 5.93547e-09 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.073 | 12.073 | 12.073 | 0.0 | 73.54 Neigh | 2.8693 | 2.8693 | 2.8693 | 0.0 | 17.48 Comm | 0.56546 | 0.56546 | 0.56546 | 0.0 | 3.44 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0022166 | 0.0022166 | 0.0022166 | 0.0 | 0.01 Other | | 0.9054 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 634 Dangerous builds = 594 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177512 -185.55219 -185.55219 -19.861573 0.41227659 30.383372 -90.380368 -185.55219 0 1177600 -185.55355 -185.55355 3.3386756 5.0983096 5.9342693 -1.0165521 -185.55355 0 1177700 -185.55359 -185.55359 2.50059 3.4610297 3.0512694 0.98947098 -185.55359 0 1177800 -185.55362 -185.55362 1.6131644 2.2076384 2.276086 0.3557688 -185.55362 0 1177900 -185.55362 -185.55362 -0.91407658 -1.3150176 -1.0039532 -0.42325896 -185.55362 0 1178000 -185.55363 -185.55363 0.082727781 -0.0063761657 -0.096772752 0.35133226 -185.55363 0 1178100 -185.55363 -185.55363 0.0044935955 -0.022985507 0.055566827 -0.019100533 -185.55363 0 1178200 -185.55363 -185.55363 0.012224299 -0.094287772 0.068707063 0.062253607 -185.55363 0 1178300 -185.55363 -185.55363 -9.4828805e-05 4.8710742e-05 9.9692301e-05 -0.00043288946 -185.55363 0 1178400 -185.55363 -185.55363 -9.0985529e-06 -7.126051e-06 -9.1491861e-06 -1.1020422e-05 -185.55363 0 1178500 -185.55363 -185.55363 -6.5319925e-08 9.5767713e-08 -2.318401e-07 -5.9887389e-08 -185.55363 0 1178600 -185.55363 -185.55363 2.6478067e-07 4.5668684e-07 4.0393336e-07 -6.6278184e-08 -185.55363 0 1178700 -185.55363 -185.55363 3.3897389e-08 5.3498473e-08 1.8926077e-08 2.9267616e-08 -185.55363 0 1178800 -185.55363 -185.55363 -1.2467623e-08 -1.3162855e-08 -1.0624576e-08 -1.3615439e-08 -185.55363 0 1178900 -185.55363 -185.55363 -5.9212324e-10 -1.3950363e-09 2.691086e-10 -6.5044198e-10 -185.55363 0 1178911 -185.55363 -185.55363 -5.2955924e-10 -2.6237681e-10 -1.4033242e-09 7.7023323e-11 -185.55363 0 Loop time of 19.9764 on 1 procs for 1399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.552193165 -185.553625264 -185.553625264 Force two-norm initial, final = 0.404193 6.19877e-12 Force max component initial, final = 0.376926 5.85058e-12 Final line search alpha, max atom move = 1 5.85058e-12 Iterations, force evaluations = 1399 2797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.989 | 15.989 | 15.989 | 0.0 | 80.04 Neigh | 2.2127 | 2.2127 | 2.2127 | 0.0 | 11.08 Comm | 0.59412 | 0.59412 | 0.59412 | 0.0 | 2.97 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.00 Modify | 0.0028582 | 0.0028582 | 0.0028582 | 0.0 | 0.01 Other | | 1.177 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 512 Dangerous builds = 446 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178911 -185.59208 -185.59208 -13.17361 -11.563262 37.699407 -65.656974 -185.59208 0 1179000 -185.59285 -185.59285 0.81905029 0.68506084 0.75646412 1.0156259 -185.59285 0 1179100 -185.59287 -185.59287 0.008280414 -0.037760167 0.26233163 -0.19973022 -185.59287 0 1179200 -185.59287 -185.59287 -0.16348075 -0.19987212 -0.10831915 -0.18225098 -185.59287 0 1179300 -185.59287 -185.59287 -0.004323975 -0.0038520477 -0.0042640227 -0.0048558546 -185.59287 0 1179400 -185.59287 -185.59287 -0.00034803255 -0.00704284 0.0011268489 0.0048718934 -185.59287 0 1179500 -185.59287 -185.59287 -2.7694683e-05 -0.00013209067 1.7482404e-05 3.1524218e-05 -185.59287 0 1179584 -185.59287 -185.59287 -3.1686486e-08 -3.7628202e-07 3.6876085e-07 -8.7538286e-08 -185.59287 0 Loop time of 8.98307 on 1 procs for 673 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.592082586 -185.592866735 -185.592866735 Force two-norm initial, final = 0.32374 2.60506e-09 Force max component initial, final = 0.273769 1.56887e-09 Final line search alpha, max atom move = 1 1.56887e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4911 | 7.4911 | 7.4911 | 0.0 | 83.39 Neigh | 0.66044 | 0.66044 | 0.66044 | 0.0 | 7.35 Comm | 0.2006 | 0.2006 | 0.2006 | 0.0 | 2.23 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.02 Other | | 0.6294 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4696 ave 4696 max 4696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179584 -185.61605 -185.61605 -7.9394133 -27.00984 42.341257 -39.149658 -185.61605 0 1179600 -185.61629 -185.61629 -1.0461779 -1.5804243 -1.4775535 -0.08055599 -185.61629 0 1179700 -185.61636 -185.61636 0.51019954 0.21618472 2.0608381 -0.7464242 -185.61636 0 1179800 -185.61636 -185.61636 -0.087304921 -0.20211813 0.010249584 -0.070046217 -185.61636 0 1179900 -185.61636 -185.61636 0.1976586 0.25782587 0.0088408199 0.32630912 -185.61636 0 1180000 -185.61636 -185.61636 -0.057171257 -0.094527368 -0.025568674 -0.051417729 -185.61636 0 1180100 -185.61636 -185.61636 0.0056708353 -0.00080698614 0.027754059 -0.0099345673 -185.61636 0 1180200 -185.61636 -185.61636 0.00019112201 0.00022110766 0.00039818502 -4.5926651e-05 -185.61636 0 1180300 -185.61636 -185.61636 7.5059627e-06 -8.0049308e-05 9.3092206e-05 9.4749897e-06 -185.61636 0 1180346 -185.61636 -185.61636 6.1155082e-07 5.7689678e-07 5.7114622e-07 6.8660946e-07 -185.61636 0 Loop time of 9.8799 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.616046144 -185.616358687 -185.616358687 Force two-norm initial, final = 0.267439 5.36918e-09 Force max component initial, final = 0.176529 2.86289e-09 Final line search alpha, max atom move = 1 2.86289e-09 Iterations, force evaluations = 762 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8221 | 8.8221 | 8.8221 | 0.0 | 89.29 Neigh | 0.25754 | 0.25754 | 0.25754 | 0.0 | 2.61 Comm | 0.22698 | 0.22698 | 0.22698 | 0.0 | 2.30 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.02185 | 0.02185 | 0.02185 | 0.0 | 0.22 Other | | 0.5511 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 76 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180346 -185.62412 -185.62412 -2.687739 -40.705677 45.593894 -12.951434 -185.62412 0 1180400 -185.62421 -185.62421 0.12327251 0.34599373 0.018428328 0.0053954807 -185.62421 0 1180500 -185.62421 -185.62421 0.084701201 -0.28235254 0.46936984 0.067086299 -185.62421 0 1180600 -185.62421 -185.62421 0.067507279 0.055965277 0.038485029 0.10807153 -185.62421 0 1180700 -185.62421 -185.62421 -5.9995855e-06 -1.7296491e-05 -4.7475931e-05 4.6773666e-05 -185.62421 0 1180800 -185.62421 -185.62421 -0.00066472379 -0.00071649748 -0.00072386615 -0.00055380772 -185.62421 0 1180851 -185.62421 -185.62421 0.00017329716 -2.8026481e-05 0.00034598311 0.00020193485 -185.62421 0 Loop time of 6.44888 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.624121684 -185.624209864 -185.624209864 Force two-norm initial, final = 0.260741 2.23429e-06 Force max component initial, final = 0.190077 1.44192e-06 Final line search alpha, max atom move = 1 1.44192e-06 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6447 | 5.6447 | 5.6447 | 0.0 | 87.53 Neigh | 0.081216 | 0.081216 | 0.081216 | 0.0 | 1.26 Comm | 0.17034 | 0.17034 | 0.17034 | 0.0 | 2.64 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.02 Other | | 0.5514 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 1180851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180851 -185.61843 -185.61843 -2.2283961 -59.681551 47.005008 5.9913545 -185.61843 0 1180900 -185.61852 -185.61852 0.33810257 0.6481424 0.66085184 -0.29468653 -185.61852 0 1181000 -185.61852 -185.61852 0.079409586 0.03333495 0.05851007 0.14638374 -185.61852 0 1181100 -185.61852 -185.61852 0.0037471845 0.0070052951 0.0016207652 0.0026154934 -185.61852 0 1181113 -185.61852 -185.61852 -0.0017135405 -0.00064417589 5.3342981e-05 -0.0045497886 -185.61852 0 Loop time of 3.32775 on 1 procs for 262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.618431787 -185.618522984 -185.618522984 Force two-norm initial, final = 0.317802 3.22668e-05 Force max component initial, final = 0.248801 1.89663e-05 Final line search alpha, max atom move = 1 1.89663e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9966 | 2.9966 | 2.9966 | 0.0 | 90.05 Neigh | 0.062142 | 0.062142 | 0.062142 | 0.0 | 1.87 Comm | 0.09556 | 0.09556 | 0.09556 | 0.0 | 2.87 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.02 Other | | 0.1728 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1181113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181113 -185.60212 -185.60212 1.3226084 -66.558702 46.46399 24.062537 -185.60212 0 1181200 -185.60233 -185.60233 0.48985685 -0.0041704136 -0.018936004 1.492677 -185.60233 0 1181300 -185.60233 -185.60233 -0.096989496 -0.097368194 -0.094774434 -0.09882586 -185.60233 0 1181400 -185.60233 -185.60233 -0.06999205 -0.033048519 -0.089699579 -0.087228054 -185.60233 0 1181456 -185.60233 -185.60233 -0.0010959149 0.0031485735 -0.0028200263 -0.0036162919 -185.60233 0 Loop time of 4.45506 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 = -185.602118942 -185.60233149 -185.60233149 Force two-norm initial, final = 0.353673 3.3909e-05 Force max component initial, final = 0.277466 1.50739e-05 Final line search alpha, max atom move = 1 1.50739e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8679 | 3.8679 | 3.8679 | 0.0 | 86.82 Neigh | 0.16538 | 0.16538 | 0.16538 | 0.0 | 3.71 Comm | 0.13809 | 0.13809 | 0.13809 | 0.0 | 3.10 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.02 Other | | 0.2829 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1181456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181456 -185.57861 -185.57861 7.9548238 -60.506515 43.957872 40.413115 -185.57861 0 1181500 -185.57894 -185.57894 0.33092627 0.76567785 0.1608804 0.066220568 -185.57894 0 1181600 -185.57896 -185.57896 -0.39488279 -0.24508599 -0.38674565 -0.55281672 -185.57896 0 1181700 -185.57897 -185.57897 -0.10589676 -0.045807888 -0.10397106 -0.16791133 -185.57897 0 1181800 -185.57897 -185.57897 -0.018438114 0.18195472 -0.015750987 -0.22151808 -185.57897 0 1181900 -185.57897 -185.57897 0.0023477818 4.0843221e-05 0.0036239425 0.0033785597 -185.57897 0 1182000 -185.57897 -185.57897 0.00012414342 0.00027635397 -5.0392974e-05 0.00014646925 -185.57897 0 1182024 -185.57897 -185.57897 -0.00049454135 -0.00055904012 -0.00046615512 -0.00045842881 -185.57897 0 Loop time of 7.51959 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.578614004 -185.578966467 -185.578966467 Force two-norm initial, final = 0.355915 4.97954e-06 Force max component initial, final = 0.252239 2.33154e-06 Final line search alpha, max atom move = 1 2.33154e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6356 | 6.6356 | 6.6356 | 0.0 | 88.24 Neigh | 0.27905 | 0.27905 | 0.27905 | 0.0 | 3.71 Comm | 0.15262 | 0.15262 | 0.15262 | 0.0 | 2.03 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.02 Other | | 0.451 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182024 -185.55146 -185.55146 13.511075 -55.323462 45.190933 50.665752 -185.55146 0 1182100 -185.55191 -185.55191 -1.01595 -5.4144617 -1.2657747 3.6323864 -185.55191 0 1182200 -185.55193 -185.55193 -0.015304563 0.014664449 0.12764253 -0.18822066 -185.55193 0 1182300 -185.55193 -185.55193 0.081606574 0.12953357 0.14063654 -0.02535039 -185.55193 0 1182400 -185.55193 -185.55193 -0.047162417 -0.09076397 -0.044219397 -0.0065038827 -185.55193 0 1182500 -185.55193 -185.55193 -0.00033811491 0.0023341486 -0.0031306151 -0.00021787819 -185.55193 0 1182600 -185.55193 -185.55193 2.5877991e-07 6.1699005e-06 -6.1215413e-06 7.2798053e-07 -185.55193 0 1182625 -185.55193 -185.55193 8.2139714e-08 2.0618758e-06 1.2007744e-07 -1.9355341e-06 -185.55193 0 Loop time of 8.11703 on 1 procs for 601 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 = -185.551464106 -185.551927996 -185.551927996 Force two-norm initial, final = 0.367129 1.22892e-08 Force max component initial, final = 0.230647 8.60002e-09 Final line search alpha, max atom move = 1 8.60002e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1168 | 7.1168 | 7.1168 | 0.0 | 87.68 Neigh | 0.47159 | 0.47159 | 0.47159 | 0.0 | 5.81 Comm | 0.14071 | 0.14071 | 0.14071 | 0.0 | 1.73 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.01 Other | | 0.3864 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 126 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182625 -185.52435 -185.52435 9.6497226 -51.25649 33.619146 46.586511 -185.52435 0 1182700 -185.52476 -185.52476 1.5500049 0.68181522 1.0331908 2.9350086 -185.52476 0 1182800 -185.52477 -185.52477 -0.20135006 -0.20418218 -0.056160371 -0.34370763 -185.52477 0 1182900 -185.52477 -185.52477 0.050716066 0.15408877 0.047290343 -0.049230915 -185.52477 0 1183000 -185.52477 -185.52477 0.014375536 0.035940822 0.022308738 -0.015122953 -185.52477 0 1183074 -185.52477 -185.52477 0.00017186665 -0.00067996251 0.00027143405 0.00092412842 -185.52477 0 Loop time of 6.05324 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 = -185.524345434 -185.52477465 -185.52477465 Force two-norm initial, final = 0.323161 1.57398e-05 Force max component initial, final = 0.213717 4.46408e-06 Final line search alpha, max atom move = 1 4.46408e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1283 | 5.1283 | 5.1283 | 0.0 | 84.72 Neigh | 0.48629 | 0.48629 | 0.48629 | 0.0 | 8.03 Comm | 0.10238 | 0.10238 | 0.10238 | 0.0 | 1.69 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.02 Other | | 0.3352 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183074 -185.50049 -185.50049 10.581335 -37.831452 27.565066 42.010392 -185.50049 0 1183100 -185.50076 -185.50076 0.23795778 0.86428745 0.29616418 -0.44657831 -185.50076 0 1183200 -185.5008 -185.5008 -0.36725571 -0.20177502 -0.17304832 -0.7269438 -185.5008 0 1183300 -185.5008 -185.5008 0.15120052 0.23588296 0.17449082 0.04322777 -185.5008 0 1183400 -185.5008 -185.5008 0.010044883 -0.12896086 0.033811235 0.12528428 -185.5008 0 1183500 -185.5008 -185.5008 0.00032862938 0.0021204762 0.0049632993 -0.0060978873 -185.5008 0 1183600 -185.5008 -185.5008 -0.00019048232 -0.00032278475 0.0018686076 -0.0021172698 -185.5008 0 1183700 -185.5008 -185.5008 2.1600264e-05 -1.4790167e-05 0.0004269143 -0.00034732334 -185.5008 0 1183800 -185.5008 -185.5008 9.653596e-06 1.699765e-05 -2.458053e-07 1.2208943e-05 -185.5008 0 1183841 -185.5008 -185.5008 1.4542099e-07 1.3064921e-05 -9.0794515e-07 -1.1720713e-05 -185.5008 0 Loop time of 9.86294 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.500493721 -185.500802032 -185.500802032 Force two-norm initial, final = 0.264366 7.68247e-08 Force max component initial, final = 0.175185 5.44981e-08 Final line search alpha, max atom move = 1 5.44981e-08 Iterations, force evaluations = 767 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6615 | 8.6615 | 8.6615 | 0.0 | 87.82 Neigh | 0.28505 | 0.28505 | 0.28505 | 0.0 | 2.89 Comm | 0.23859 | 0.23859 | 0.23859 | 0.0 | 2.42 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0015433 | 0.0015433 | 0.0015433 | 0.0 | 0.02 Other | | 0.6759 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 1183841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183841 -185.48269 -185.48269 0.15677318 -44.687874 17.632897 27.525297 -185.48269 0 1183900 -185.48284 -185.48284 0.46776584 1.2641402 1.5723438 -1.4331865 -185.48284 0 1184000 -185.48285 -185.48285 0.26336724 0.33091304 -0.056967134 0.5161558 -185.48285 0 1184100 -185.48285 -185.48285 -0.021188549 -0.013892031 0.037833586 -0.087507201 -185.48285 0 1184200 -185.48285 -185.48285 0.13086239 0.16933388 0.1094256 0.11382769 -185.48285 0 1184300 -185.48285 -185.48285 0.000263201 5.2681558e-05 0.0027419578 -0.0020050364 -185.48285 0 1184400 -185.48285 -185.48285 1.1434671e-06 1.3116283e-06 1.0841377e-06 1.0346351e-06 -185.48285 0 1184500 -185.48285 -185.48285 4.1233832e-09 -5.2088967e-10 1.8369526e-08 -5.4784867e-09 -185.48285 0 1184600 -185.48285 -185.48285 -6.9298485e-10 -1.260503e-09 8.6315977e-11 -9.0476749e-10 -185.48285 0 1184656 -185.48285 -185.48285 1.198487e-09 1.0252588e-09 2.2007731e-09 3.6942905e-10 -185.48285 0 Loop time of 10.4538 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 = -185.482688762 -185.482848738 -185.482848738 Force two-norm initial, final = 0.232132 1.03321e-11 Force max component initial, final = 0.186368 9.17713e-12 Final line search alpha, max atom move = 1 9.17713e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0275 | 9.0275 | 9.0275 | 0.0 | 86.36 Neigh | 0.32967 | 0.32967 | 0.32967 | 0.0 | 3.15 Comm | 0.1835 | 0.1835 | 0.1835 | 0.0 | 1.76 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 0.02 Other | | 0.9111 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 1184656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184656 -185.47235 -185.47235 15.617609 4.3801428 13.028157 29.444528 -185.47235 0 1184700 -185.47245 -185.47245 -0.48676924 1.6852587 -1.7298042 -1.4157622 -185.47245 0 1184800 -185.47246 -185.47246 0.43709399 -1.1478687 1.8370856 0.62206503 -185.47246 0 1184900 -185.47246 -185.47246 0.041541159 0.057483343 0.023862791 0.043277343 -185.47246 0 1185000 -185.47246 -185.47246 -0.073415543 -0.064133889 -0.073977936 -0.082134803 -185.47246 0 1185100 -185.47246 -185.47246 -0.0036293493 -0.010546266 -0.0020405984 0.0016988168 -185.47246 0 1185200 -185.47246 -185.47246 0.00040359189 0.00014012679 0.0007005437 0.00037010519 -185.47246 0 1185300 -185.47246 -185.47246 1.4298854e-07 2.2960667e-06 -1.4045944e-06 -4.6250661e-07 -185.47246 0 1185379 -185.47246 -185.47246 3.58066e-08 5.6429856e-09 9.4198692e-08 7.5781224e-09 -185.47246 0 Loop time of 9.3299 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.472351924 -185.472460794 -185.472460794 Force two-norm initial, final = 0.136748 1.17891e-09 Force max component initial, final = 0.122797 3.92896e-10 Final line search alpha, max atom move = 0.5 1.96448e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2585 | 8.2585 | 8.2585 | 0.0 | 88.52 Neigh | 0.31047 | 0.31047 | 0.31047 | 0.0 | 3.33 Comm | 0.097304 | 0.097304 | 0.097304 | 0.0 | 1.04 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.02191 | 0.02191 | 0.02191 | 0.0 | 0.23 Other | | 0.6415 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 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 : 1185379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185379 -185.46979 -185.46979 0.72208207 -5.9776978 1.2978164 6.8461275 -185.46979 0 1185400 -185.46981 -185.46981 -0.55724909 0.23637645 -0.1269686 -1.7811551 -185.46981 0 1185500 -185.46981 -185.46981 -0.16180735 -0.39662403 0.32836564 -0.41716367 -185.46981 0 1185600 -185.46981 -185.46981 -0.28962633 -0.23646812 -0.55312625 -0.079284619 -185.46981 0 1185700 -185.46981 -185.46981 -0.15087892 -0.24611526 -0.24063245 0.034110952 -185.46981 0 1185800 -185.46981 -185.46981 0.026184439 -0.0200688 0.15179523 -0.05317311 -185.46981 0 1185900 -185.46981 -185.46981 -0.027652251 -0.12048922 0.021419282 0.016113189 -185.46981 0 1186000 -185.46981 -185.46981 0.0082769419 0.017260965 0.00072343006 0.0068464303 -185.46981 0 1186100 -185.46981 -185.46981 0.00014684439 0.0007065586 0.00071830056 -0.00098432599 -185.46981 0 1186200 -185.46981 -185.46981 3.5798076e-05 3.0975542e-05 2.3958608e-05 5.2460077e-05 -185.46981 0 1186300 -185.46981 -185.46981 3.9338182e-08 1.4197297e-07 1.0604572e-07 -1.3000414e-07 -185.46981 0 1186400 -185.46981 -185.46981 -8.1084533e-08 -1.2857685e-08 -4.4392493e-08 -1.8600342e-07 -185.46981 0 1186500 -185.46981 -185.46981 9.936453e-09 5.9376961e-09 8.3780019e-09 1.5493661e-08 -185.46981 0 1186574 -185.46981 -185.46981 6.1722021e-11 1.7267557e-10 -3.6220947e-10 3.7469997e-10 -185.46981 0 Loop time of 15.1166 on 1 procs for 1195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.469793304 -185.469813201 -185.469813201 Force two-norm initial, final = 0.0389115 4.81254e-12 Force max component initial, final = 0.0285554 1.56285e-12 Final line search alpha, max atom move = 1 1.56285e-12 Iterations, force evaluations = 1195 2389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.618 | 13.618 | 13.618 | 0.0 | 90.09 Neigh | 0.072574 | 0.072574 | 0.072574 | 0.0 | 0.48 Comm | 0.24726 | 0.24726 | 0.24726 | 0.0 | 1.64 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0024643 | 0.0024643 | 0.0024643 | 0.0 | 0.02 Other | | 1.176 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 42 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 : 1186574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186574 -185.47452 -185.47452 -7.7491072 -4.532541 -7.6201617 -11.094619 -185.47452 0 1186600 -185.47454 -185.47454 2.1468339 3.1646556 2.7564871 0.51935888 -185.47454 0 1186700 -185.47454 -185.47454 0.041318651 -0.0027985594 0.091633824 0.035120688 -185.47454 0 1186800 -185.47454 -185.47454 -0.00042543217 -0.0030434685 0.0017211991 4.5972924e-05 -185.47454 0 1186872 -185.47454 -185.47454 -0.00057539933 -0.00085882018 0.00019220081 -0.0010595786 -185.47454 0 Loop time of 3.82197 on 1 procs for 298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.47452045 -185.474539773 -185.474539773 Force two-norm initial, final = 0.0597844 6.34346e-06 Force max component initial, final = 0.0462762 4.41941e-06 Final line search alpha, max atom move = 1 4.41941e-06 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3941 | 3.3941 | 3.3941 | 0.0 | 88.81 Neigh | 0.060484 | 0.060484 | 0.060484 | 0.0 | 1.58 Comm | 0.074056 | 0.074056 | 0.074056 | 0.0 | 1.94 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.02 Other | | 0.2926 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 26 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 : 1186872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186872 -185.48712 -185.48712 -6.50237 14.085999 -12.993316 -20.599793 -185.48712 0 1186900 -185.48719 -185.48719 -5.6842523 -6.1206323 -4.7945482 -6.1375765 -185.48719 0 1187000 -185.4872 -185.4872 0.21931911 0.15419099 0.45626544 0.047500886 -185.4872 0 1187100 -185.4872 -185.4872 -0.072604754 -0.19081831 -0.12121546 0.094219503 -185.4872 0 1187200 -185.4872 -185.4872 -0.015370346 0.062223518 0.032763819 -0.14109838 -185.4872 0 1187300 -185.4872 -185.4872 -0.0017536063 -0.0069797034 -0.0010845033 0.0028033879 -185.4872 0 1187400 -185.4872 -185.4872 -0.0040262605 -0.010403472 -0.01009007 0.0084147605 -185.4872 0 1187500 -185.4872 -185.4872 -0.00026662595 -0.00038274149 -0.00038357072 -3.3565633e-05 -185.4872 0 1187600 -185.4872 -185.4872 1.7782058e-05 9.3385246e-06 -2.0846333e-06 4.6092283e-05 -185.4872 0 1187700 -185.4872 -185.4872 -2.4703737e-06 -3.8725381e-06 -9.7783012e-06 6.2397182e-06 -185.4872 0 1187800 -185.4872 -185.4872 -1.1194473e-07 -2.7281349e-07 1.3514377e-08 -7.6535073e-08 -185.4872 0 1187827 -185.4872 -185.4872 1.2014416e-06 2.0249568e-06 3.8661412e-07 1.1927538e-06 -185.4872 0 Loop time of 12.3022 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.487122465 -185.487202841 -185.487202841 Force two-norm initial, final = 0.118616 9.95795e-09 Force max component initial, final = 0.0859171 8.44448e-09 Final line search alpha, max atom move = 1 8.44448e-09 Iterations, force evaluations = 955 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 88.73 Neigh | 0.22358 | 0.22358 | 0.22358 | 0.0 | 1.82 Comm | 0.37928 | 0.37928 | 0.37928 | 0.0 | 3.08 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.022331 | 0.022331 | 0.022331 | 0.0 | 0.18 Other | | 0.7611 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 68 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 : 1187827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187827 -185.50599 -185.50599 -10.560639 33.624759 -20.684354 -44.622321 -185.50599 0 1187900 -185.50622 -185.50622 1.4432511 2.2526735 2.230582 -0.15350216 -185.50622 0 1188000 -185.50623 -185.50623 0.89293264 2.1271091 1.8137965 -1.2621076 -185.50623 0 1188100 -185.50624 -185.50624 0.55879787 1.0673984 1.0618779 -0.45288272 -185.50624 0 1188200 -185.50624 -185.50624 0.09155684 0.19987427 0.080199115 -0.005402865 -185.50624 0 1188300 -185.50624 -185.50624 -0.00033451961 0.065630128 -0.056203305 -0.010430381 -185.50624 0 1188400 -185.50624 -185.50624 0.043285898 -0.098733131 0.07393363 0.15465719 -185.50624 0 1188500 -185.50624 -185.50624 0.0067204207 0.094110724 0.040246358 -0.11419582 -185.50624 0 1188600 -185.50624 -185.50624 -0.032589906 -0.095661624 0.071414142 -0.073522235 -185.50624 0 1188659 -185.50624 -185.50624 0.0017498132 0.001992358 0.012214986 -0.0089579041 -185.50624 0 Loop time of 11.8933 on 1 procs for 832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.505990293 -185.506244339 -185.506244339 Force two-norm initial, final = 0.249899 6.62665e-05 Force max component initial, final = 0.186099 5.09436e-05 Final line search alpha, max atom move = 1 5.09436e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.429 | 9.429 | 9.429 | 0.0 | 79.28 Neigh | 1.203 | 1.203 | 1.203 | 0.0 | 10.12 Comm | 0.37637 | 0.37637 | 0.37637 | 0.0 | 3.16 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 0.01 Other | | 0.8829 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 290 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188659 -185.53073 -185.53073 1.5080495 46.169128 -28.520893 -13.124087 -185.53073 0 1188700 -185.53093 -185.53093 -0.25865074 0.038552482 -0.64885814 -0.16564656 -185.53093 0 1188800 -185.53094 -185.53094 -0.081073988 -0.18274049 -0.24699701 0.18651554 -185.53094 0 1188900 -185.53094 -185.53094 0.013292777 -0.030394732 -0.098173827 0.16844689 -185.53094 0 1189000 -185.53094 -185.53094 -0.13254419 -0.30152845 -0.11253178 0.016427654 -185.53094 0 1189100 -185.53094 -185.53094 0.00092701227 0.0062235455 -0.0052104865 0.0017679778 -185.53094 0 1189200 -185.53094 -185.53094 0.00043949309 -0.0012057875 0.0013593088 0.0011649579 -185.53094 0 1189300 -185.53094 -185.53094 0.0010551016 0.0024300617 0.0017852903 -0.0010500471 -185.53094 0 1189400 -185.53094 -185.53094 1.1956921e-05 0.00014299408 -0.00015010638 4.2983058e-05 -185.53094 0 1189500 -185.53094 -185.53094 3.5811847e-06 1.0863408e-05 2.5893309e-06 -2.7091846e-06 -185.53094 0 1189600 -185.53094 -185.53094 4.1240055e-09 8.3622356e-08 -3.9225023e-08 -3.2025316e-08 -185.53094 0 1189700 -185.53094 -185.53094 -8.8908202e-11 4.0980578e-09 -2.6279498e-09 -1.7368325e-09 -185.53094 0 1189800 -185.53094 -185.53094 -8.570198e-11 -2.6299649e-09 1.7148496e-09 6.5800938e-10 -185.53094 0 1189875 -185.53094 -185.53094 1.8025495e-09 4.3626424e-09 5.4085275e-09 -4.3635213e-09 -185.53094 0 Loop time of 15.3229 on 1 procs for 1216 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.530729173 -185.530937351 -185.530937351 Force two-norm initial, final = 0.234855 3.4271e-11 Force max component initial, final = 0.192532 2.25588e-11 Final line search alpha, max atom move = 1 2.25588e-11 Iterations, force evaluations = 1216 2431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.857 | 13.857 | 13.857 | 0.0 | 90.44 Neigh | 0.14 | 0.14 | 0.14 | 0.0 | 0.91 Comm | 0.34902 | 0.34902 | 0.34902 | 0.0 | 2.28 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.022792 | 0.022792 | 0.022792 | 0.0 | 0.15 Other | | 0.9532 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 1189875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189875 -185.55792 -185.55792 -9.4697063 50.650261 -34.118825 -44.940555 -185.55792 0 1189900 -185.55826 -185.55826 2.0111344 7.1784753 3.1073003 -4.2523723 -185.55826 0 1190000 -185.5583 -185.5583 0.20760756 0.069401879 0.14883304 0.40458777 -185.5583 0 1190100 -185.55831 -185.55831 -0.060204643 0.1546295 -0.30450891 -0.03073451 -185.55831 0 1190200 -185.55831 -185.55831 -0.023442731 -0.09177587 -0.017997063 0.039444739 -185.55831 0 1190300 -185.55831 -185.55831 0.0012385626 -0.0095728046 0.010551382 0.0027371101 -185.55831 0 1190400 -185.55831 -185.55831 -2.8282118e-05 2.3263624e-05 -1.6344232e-05 -9.1765746e-05 -185.55831 0 1190500 -185.55831 -185.55831 -0.00015595655 -0.0003433357 5.7432021e-06 -0.00013027715 -185.55831 0 1190547 -185.55831 -185.55831 -7.0453697e-05 -8.9005067e-05 5.1352765e-05 -0.00017370879 -185.55831 0 Loop time of 8.90415 on 1 procs for 672 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.557915575 -185.558307459 -185.558307459 Force two-norm initial, final = 0.318253 8.66957e-07 Force max component initial, final = 0.21122 7.24465e-07 Final line search alpha, max atom move = 1 7.24465e-07 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5688 | 7.5688 | 7.5688 | 0.0 | 85.00 Neigh | 0.52007 | 0.52007 | 0.52007 | 0.0 | 5.84 Comm | 0.27794 | 0.27794 | 0.27794 | 0.0 | 3.12 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.02 Other | | 0.5357 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 104 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 : 1190547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190547 -185.58459 -185.58459 -2.9561029 60.531235 -39.092486 -30.307058 -185.58459 0 1190600 -185.58492 -185.58492 -0.97782597 -1.0093026 -1.1251106 -0.79906478 -185.58492 0 1190700 -185.58493 -185.58493 -0.41144384 -0.70937076 -0.36476445 -0.16019632 -185.58493 0 1190800 -185.58493 -185.58493 -0.27371111 -0.096870019 -0.26128564 -0.46297768 -185.58493 0 1190900 -185.58493 -185.58493 0.035287047 -0.044406904 0.23969101 -0.089422967 -185.58493 0 1191000 -185.58493 -185.58493 0.00075445872 0.00085406456 0.0014479383 -3.8626694e-05 -185.58493 0 1191100 -185.58493 -185.58493 4.4393759e-05 -0.00012963337 0.00021367108 4.9143568e-05 -185.58493 0 1191200 -185.58493 -185.58493 1.4144176e-08 2.8172996e-08 1.5505452e-08 -1.245919e-09 -185.58493 0 1191300 -185.58493 -185.58493 8.9696853e-10 3.9046844e-10 7.1594494e-10 1.5844922e-09 -185.58493 0 1191400 -185.58493 -185.58493 -4.2869751e-10 -4.8640421e-10 -3.8801129e-10 -4.1167703e-10 -185.58493 0 1191500 -185.58493 -185.58493 3.7918839e-10 -4.8833106e-11 4.6970114e-10 7.1669713e-10 -185.58493 0 1191506 -185.58493 -185.58493 -4.2400744e-10 -1.5621911e-10 -8.0982181e-10 -3.0598139e-10 -185.58493 0 Loop time of 12.3368 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.584593609 -185.58493403 -185.58493403 Force two-norm initial, final = 0.327788 4.03181e-12 Force max component initial, final = 0.252404 3.37758e-12 Final line search alpha, max atom move = 1 3.37758e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.146 | 11.146 | 11.146 | 0.0 | 90.35 Neigh | 0.38249 | 0.38249 | 0.38249 | 0.0 | 3.10 Comm | 0.22906 | 0.22906 | 0.22906 | 0.0 | 1.86 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 0.02 Other | | 0.5764 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191506 -185.60731 -185.60731 -7.6143548 58.548069 -43.463793 -37.92734 -185.60731 0 1191600 -185.60763 -185.60763 -1.9008463 -1.6496053 -3.0270856 -1.025848 -185.60763 0 1191700 -185.60764 -185.60764 0.014081432 -0.0083055616 0.073890971 -0.023341114 -185.60764 0 1191800 -185.60764 -185.60764 0.0076877309 0.019969589 0.03050972 -0.027416116 -185.60764 0 1191900 -185.60764 -185.60764 -0.0025854814 -0.0017676057 -0.007966062 0.0019772237 -185.60764 0 1192000 -185.60764 -185.60764 -0.0005635034 -0.00048976822 -0.0023584511 0.0011577091 -185.60764 0 1192100 -185.60764 -185.60764 -1.9585728e-05 -0.00022251236 8.5966827e-05 7.7788349e-05 -185.60764 0 1192200 -185.60764 -185.60764 -2.0867828e-07 -4.7907656e-07 1.7759819e-07 -3.2455647e-07 -185.60764 0 1192300 -185.60764 -185.60764 3.3323617e-09 -3.0965728e-09 3.2330884e-08 -1.9237226e-08 -185.60764 0 1192400 -185.60764 -185.60764 3.4864782e-10 9.8236067e-10 -5.6730833e-10 6.3089111e-10 -185.60764 0 1192450 -185.60764 -185.60764 -7.9658112e-09 -2.5176287e-09 -1.3487859e-08 -7.8919458e-09 -185.60764 0 Loop time of 12.3034 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 = -185.607311463 -185.607636215 -185.607636215 Force two-norm initial, final = 0.344091 6.61946e-11 Force max component initial, final = 0.244127 5.62521e-11 Final line search alpha, max atom move = 1 5.62521e-11 Iterations, force evaluations = 944 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 86.53 Neigh | 0.54381 | 0.54381 | 0.54381 | 0.0 | 4.42 Comm | 0.31218 | 0.31218 | 0.31218 | 0.0 | 2.54 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.022165 | 0.022165 | 0.022165 | 0.0 | 0.18 Other | | 0.7791 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 110 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192450 -185.62233 -185.62233 -4.8647376 56.639312 -46.03941 -25.194116 -185.62233 0 1192500 -185.62251 -185.62251 -0.81459599 -0.58612835 -0.7680422 -1.0896174 -185.62251 0 1192600 -185.62252 -185.62252 -0.043063572 0.22971643 -0.44708371 0.08817657 -185.62252 0 1192700 -185.62252 -185.62252 0.22021589 0.42865334 -0.065421866 0.29741619 -185.62252 0 1192800 -185.62252 -185.62252 0.090683919 0.26979372 -0.25540892 0.25766695 -185.62252 0 1192900 -185.62252 -185.62252 -0.0010427951 0.0010827258 -0.0015786967 -0.0026324145 -185.62252 0 1193000 -185.62252 -185.62252 -0.0021572042 -0.0018247552 -0.00031189156 -0.0043349659 -185.62252 0 1193100 -185.62252 -185.62252 -9.7216326e-05 -5.0146698e-05 1.9862453e-06 -0.00024348853 -185.62252 0 1193200 -185.62252 -185.62252 5.1204096e-06 -3.5168722e-06 -6.6165693e-05 8.5043794e-05 -185.62252 0 1193300 -185.62252 -185.62252 -1.2263175e-09 -8.5498672e-10 -2.4599792e-09 -3.639866e-10 -185.62252 0 1193323 -185.62252 -185.62252 -5.848766e-09 2.256913e-09 -4.8228097e-09 -1.4980401e-08 -185.62252 0 Loop time of 11.1894 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.622329762 -185.622519606 -185.622519606 Force two-norm initial, final = 0.322627 6.68722e-11 Force max component initial, final = 0.236153 6.24635e-11 Final line search alpha, max atom move = 1 6.24635e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.004 | 10.004 | 10.004 | 0.0 | 89.40 Neigh | 0.2816 | 0.2816 | 0.2816 | 0.0 | 2.52 Comm | 0.35797 | 0.35797 | 0.35797 | 0.0 | 3.20 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.02 Other | | 0.5439 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 60 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 : 1193323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193323 -185.62603 -185.62603 -0.99899467 50.389219 -46.851014 -6.5351886 -185.62603 0 1193400 -185.62611 -185.62611 0.0629665 0.052905332 0.64268023 -0.50668606 -185.62611 0 1193500 -185.62611 -185.62611 0.24329974 0.17311775 0.60473319 -0.047951715 -185.62611 0 1193600 -185.62611 -185.62611 0.027158822 0.11646418 0.051871052 -0.086858765 -185.62611 0 1193700 -185.62611 -185.62611 -0.0028032784 -0.0069577953 0.00024192267 -0.0016939624 -185.62611 0 1193763 -185.62611 -185.62611 -0.0012121063 -0.0015584698 -0.0015876116 -0.00049023762 -185.62611 0 Loop time of 5.63414 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 = -185.626029155 -185.626108226 -185.626108226 Force two-norm initial, final = 0.288251 1.77793e-05 Force max component initial, final = 0.210085 6.62109e-06 Final line search alpha, max atom move = 1 6.62109e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0239 | 5.0239 | 5.0239 | 0.0 | 89.17 Neigh | 0.050387 | 0.050387 | 0.050387 | 0.0 | 0.89 Comm | 0.17922 | 0.17922 | 0.17922 | 0.0 | 3.18 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.02 Other | | 0.3795 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 1193763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193763 -185.61567 -185.61567 -2.3973651 37.440643 -47.70709 3.0743519 -185.61567 0 1193800 -185.61575 -185.61575 0.46375242 0.89594686 0.80984252 -0.31453214 -185.61575 0 1193900 -185.61575 -185.61575 0.03790641 0.16885917 0.24060329 -0.29574323 -185.61575 0 1194000 -185.61575 -185.61575 -0.12633306 0.033314003 -0.02562017 -0.38669302 -185.61575 0 1194100 -185.61575 -185.61575 -0.041524015 -0.040472125 -0.03328919 -0.050810732 -185.61575 0 1194200 -185.61575 -185.61575 0.00047801721 0.00089711204 6.1478519e-05 0.00047546108 -185.61575 0 1194211 -185.61575 -185.61575 -0.00047100616 -0.0011519144 0.00017341652 -0.00043452064 -185.61575 0 Loop time of 5.75745 on 1 procs for 448 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.61566627 -185.615746324 -185.615746324 Force two-norm initial, final = 0.253522 5.20233e-06 Force max component initial, final = 0.198901 4.80127e-06 Final line search alpha, max atom move = 1 4.80127e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1954 | 5.1954 | 5.1954 | 0.0 | 90.24 Neigh | 0.033016 | 0.033016 | 0.033016 | 0.0 | 0.57 Comm | 0.14695 | 0.14695 | 0.14695 | 0.0 | 2.55 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.02 Other | | 0.381 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 1194211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194211 -185.5896 -185.5896 8.9207133 26.488193 -43.166412 43.440358 -185.5896 0 1194300 -185.58996 -185.58996 -0.42837177 -0.26495366 -0.20167897 -0.81848269 -185.58996 0 1194400 -185.58997 -185.58997 0.20481431 0.1153787 0.080839511 0.4182247 -185.58997 0 1194500 -185.58997 -185.58997 -0.11321518 -0.18792251 -0.014584579 -0.13713844 -185.58997 0 1194600 -185.58997 -185.58997 0.010381217 0.066289306 -0.027226994 -0.0079186599 -185.58997 0 1194700 -185.58997 -185.58997 0.010980001 -0.0018065711 0.011012239 0.023734336 -185.58997 0 1194800 -185.58997 -185.58997 0.00011862454 -0.0018359496 0.00031101041 0.0018808128 -185.58997 0 1194900 -185.58997 -185.58997 6.2095682e-05 6.3870954e-05 5.9470613e-05 6.294548e-05 -185.58997 0 1194964 -185.58997 -185.58997 3.2613649e-07 2.8322276e-06 -2.1131632e-06 2.5934504e-07 -185.58997 0 Loop time of 9.85691 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.589599846 -185.58996945 -185.58996945 Force two-norm initial, final = 0.280516 3.24814e-08 Force max component initial, final = 0.181108 1.1807e-08 Final line search alpha, max atom move = 1 1.1807e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4119 | 8.4119 | 8.4119 | 0.0 | 85.34 Neigh | 0.509 | 0.509 | 0.509 | 0.0 | 5.16 Comm | 0.16277 | 0.16277 | 0.16277 | 0.0 | 1.65 Output | 0.020662 | 0.020662 | 0.020662 | 0.0 | 0.21 Modify | 0.021981 | 0.021981 | 0.021981 | 0.0 | 0.22 Other | | 0.7306 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194964 -185.54799 -185.54799 8.1252656 8.2492043 -40.771602 56.898194 -185.54799 0 1195000 -185.54872 -185.54872 -5.0314924 -0.96087723 -9.113689 -5.0199111 -185.54872 0 1195100 -185.54877 -185.54877 2.1246639 2.5518495 2.4150418 1.4071005 -185.54877 0 1195200 -185.54877 -185.54877 0.018009003 0.27576877 -0.008868495 -0.21287326 -185.54877 0 1195300 -185.54877 -185.54877 -0.12244794 -0.092268554 0.21420175 -0.48927702 -185.54877 0 1195400 -185.54878 -185.54878 -0.02580929 0.0011718012 -0.15372776 0.075128088 -185.54878 0 1195500 -185.54878 -185.54878 -0.00036646 0.028352116 8.8357394e-05 -0.029539854 -185.54878 0 1195600 -185.54878 -185.54878 0.0052455575 -0.0029636324 0.002958732 0.015741573 -185.54878 0 1195700 -185.54878 -185.54878 -0.00025442036 -0.0045678275 0.0033562594 0.000448307 -185.54878 0 1195800 -185.54878 -185.54878 -0.00024414801 -0.00022212315 -0.00024572905 -0.00026459182 -185.54878 0 1195900 -185.54878 -185.54878 -2.9721538e-05 1.1784354e-05 -3.5089629e-05 -6.5859339e-05 -185.54878 0 1196000 -185.54878 -185.54878 -1.9939836e-07 2.6288683e-06 4.5658611e-07 -3.6836495e-06 -185.54878 0 1196100 -185.54878 -185.54878 2.5214275e-08 4.8966638e-08 3.2467126e-08 -5.7909378e-09 -185.54878 0 1196198 -185.54878 -185.54878 -3.3367706e-10 -1.0209822e-09 2.7324433e-10 -2.5329335e-10 -185.54878 0 Loop time of 16.079 on 1 procs for 1234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.54799075 -185.548775313 -185.548775313 Force two-norm initial, final = 0.299366 6.41598e-12 Force max component initial, final = 0.237233 4.25706e-12 Final line search alpha, max atom move = 1 4.25706e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.016 | 14.016 | 14.016 | 0.0 | 87.17 Neigh | 0.55765 | 0.55765 | 0.55765 | 0.0 | 3.47 Comm | 0.36543 | 0.36543 | 0.36543 | 0.0 | 2.27 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.0026045 | 0.0026045 | 0.0026045 | 0.0 | 0.02 Other | | 1.137 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 140 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196198 -185.4925 -185.4925 21.050465 -1.6097395 -31.915738 96.676872 -185.4925 0 1196200 -185.49261 -185.49261 7.0516745 11.156897 12.423239 -2.4251128 -185.49261 0 1196300 -185.49402 -185.49402 4.0802557 -1.117858 3.6903721 9.6682531 -185.49402 0 1196400 -185.49406 -185.49406 2.9463891 2.801808 3.611523 2.4258363 -185.49406 0 1196500 -185.49407 -185.49407 -0.20772539 -0.27101375 -0.12872357 -0.22343885 -185.49407 0 1196600 -185.49407 -185.49407 0.02052219 0.11362259 -0.11898089 0.066924869 -185.49407 0 1196700 -185.49407 -185.49407 0.017915804 -0.01246169 0.027652133 0.038556969 -185.49407 0 1196800 -185.49407 -185.49407 -0.00052412978 0.036488558 -0.02554848 -0.012512467 -185.49407 0 1196900 -185.49407 -185.49407 -0.010288853 -0.0096358665 -0.011341458 -0.0098892354 -185.49407 0 1197000 -185.49407 -185.49407 -0.0005148473 -0.0013641358 0.00051175785 -0.00069216391 -185.49407 0 1197100 -185.49407 -185.49407 -4.0149939e-07 4.5295095e-07 -4.4678234e-06 2.8103743e-06 -185.49407 0 1197177 -185.49407 -185.49407 -6.334776e-07 -2.5876625e-07 -2.2278976e-06 5.8623103e-07 -185.49407 0 Loop time of 13.3424 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 = -185.492496703 -185.494067097 -185.494067097 Force two-norm initial, final = 0.431832 9.80332e-09 Force max component initial, final = 0.403117 9.29277e-09 Final line search alpha, max atom move = 1 9.29277e-09 Iterations, force evaluations = 979 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.802 | 10.802 | 10.802 | 0.0 | 80.96 Neigh | 1.3333 | 1.3333 | 1.3333 | 0.0 | 9.99 Comm | 0.54237 | 0.54237 | 0.54237 | 0.0 | 4.07 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0019717 | 0.0019717 | 0.0019717 | 0.0 | 0.01 Other | | 0.6621 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 240 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197177 -185.4267 -185.4267 22.822828 -17.774655 -30.885941 117.12908 -185.4267 0 1197200 -185.42865 -185.42865 7.2758548 2.0593505 -5.1328775 24.901092 -185.42865 0 1197300 -185.429 -185.429 0.90610589 1.7486692 1.7505681 -0.7809196 -185.429 0 1197400 -185.42905 -185.42905 2.350536 3.3023872 3.1386836 0.61053728 -185.42905 0 1197500 -185.42907 -185.42907 1.0955941 1.371207 1.595753 0.31982238 -185.42907 0 1197600 -185.42907 -185.42907 -0.38420415 -0.84030272 -0.16661793 -0.14569178 -185.42907 0 1197700 -185.42907 -185.42907 0.060846358 -0.07988337 0.13249196 0.12993048 -185.42907 0 1197800 -185.42907 -185.42907 0.045933443 -0.11058802 0.26356916 -0.015180815 -185.42907 0 1197900 -185.42907 -185.42907 0.027999025 0.037415584 0.011471491 0.03511 -185.42907 0 1198000 -185.42907 -185.42907 0.039796745 0.041672526 0.016821012 0.060896695 -185.42907 0 1198100 -185.42907 -185.42907 0.00064649835 0.00070490153 0.00053878957 0.00069580396 -185.42907 0 1198200 -185.42907 -185.42907 0.00036593796 0.0010757963 0.00024653194 -0.00022451438 -185.42907 0 1198244 -185.42907 -185.42907 1.7536674e-07 -2.1769899e-05 9.9153672e-06 1.2380632e-05 -185.42907 0 Loop time of 15.7911 on 1 procs for 1067 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.426702387 -185.429071011 -185.429071011 Force two-norm initial, final = 0.519252 2.37663e-07 Force max component initial, final = 0.488488 9.08286e-08 Final line search alpha, max atom move = 0.5 4.54143e-08 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.946 | 11.946 | 11.946 | 0.0 | 75.65 Neigh | 2.1959 | 2.1959 | 2.1959 | 0.0 | 13.91 Comm | 0.58598 | 0.58598 | 0.58598 | 0.0 | 3.71 Output | 0.020871 | 0.020871 | 0.020871 | 0.0 | 0.13 Modify | 0.0021694 | 0.0021694 | 0.0021694 | 0.0 | 0.01 Other | | 1.041 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 505 Dangerous builds = 439 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198244 -185.35478 -185.35478 23.278013 -33.22558 -27.524017 130.58363 -185.35478 0 1198300 -185.35732 -185.35732 8.3438229 3.6638559 8.1812283 13.186385 -185.35732 0 1198400 -185.35748 -185.35748 -2.5252425 -2.9632364 -4.5077962 -0.10469487 -185.35748 0 1198500 -185.3575 -185.3575 -0.12728958 -0.43340858 0.11355694 -0.0620171 -185.3575 0 1198600 -185.3575 -185.3575 -0.037336094 -0.1900875 0.0091590612 0.068920157 -185.3575 0 1198700 -185.3575 -185.3575 -0.085501093 0.42827645 -0.071617139 -0.61316259 -185.3575 0 1198800 -185.3575 -185.3575 -0.16236617 -0.088785581 -0.16762122 -0.2306917 -185.3575 0 1198900 -185.3575 -185.3575 0.0050008459 0.0069606486 0.0053630937 0.0026787954 -185.3575 0 1199000 -185.3575 -185.3575 -0.00043046666 0.011453752 -0.0062068657 -0.0065382868 -185.3575 0 1199100 -185.3575 -185.3575 -3.0228188e-05 -8.6724219e-05 7.3422022e-05 -7.7382367e-05 -185.3575 0 1199120 -185.3575 -185.3575 -4.3139384e-07 2.2520503e-06 2.0607161e-06 -5.6069479e-06 -185.3575 0 Loop time of 12.0747 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 = -185.354784761 -185.357501453 -185.357501453 Force two-norm initial, final = 0.583128 6.53642e-08 Force max component initial, final = 0.544742 2.33837e-08 Final line search alpha, max atom move = 1 2.33837e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9803 | 9.9803 | 9.9803 | 0.0 | 82.65 Neigh | 0.98397 | 0.98397 | 0.98397 | 0.0 | 8.15 Comm | 0.43994 | 0.43994 | 0.43994 | 0.0 | 3.64 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.01 Other | | 0.6684 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 240 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199120 -185.28065 -185.28065 32.39682 -30.605103 -14.937757 142.73332 -185.28065 0 1199200 -185.28348 -185.28348 -6.9746515 -7.1562849 -4.8348768 -8.9327929 -185.28348 0 1199300 -185.28358 -185.28358 -3.8935939 -4.9623546 -5.5520292 -1.166398 -185.28358 0 1199400 -185.28364 -185.28364 -3.386731 -4.6273176 -4.4185997 -1.1142757 -185.28364 0 1199500 -185.28365 -185.28365 0.067395514 0.046780252 0.079558353 0.075847937 -185.28365 0 1199600 -185.28365 -185.28365 -0.019999432 -0.10317985 0.14403764 -0.10085608 -185.28365 0 1199700 -185.28365 -185.28365 0.043613947 0.079985148 -0.020533386 0.07139008 -185.28365 0 1199800 -185.28365 -185.28365 -0.0090277319 -0.031219226 0.011622831 -0.007486801 -185.28365 0 1199900 -185.28365 -185.28365 -0.0069370196 0.0026598962 -0.023228252 -0.00024270256 -185.28365 0 1200000 -185.28365 -185.28365 0.00079570339 0.00088725701 -0.002106434 0.0036062871 -185.28365 0 1200100 -185.28365 -185.28365 6.1745045e-06 1.3477073e-05 1.1056556e-05 -6.0101157e-06 -185.28365 0 1200198 -185.28365 -185.28365 -5.7696008e-10 -1.4333466e-06 -1.3253833e-06 2.756999e-06 -185.28365 0 Loop time of 16.1438 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.280650174 -185.283652954 -185.283652954 Force two-norm initial, final = 0.622239 1.47646e-08 Force max component initial, final = 0.595589 1.1502e-08 Final line search alpha, max atom move = 1 1.1502e-08 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.087 | 12.087 | 12.087 | 0.0 | 74.87 Neigh | 2.3994 | 2.3994 | 2.3994 | 0.0 | 14.86 Comm | 0.60708 | 0.60708 | 0.60708 | 0.0 | 3.76 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0022311 | 0.0022311 | 0.0022311 | 0.0 | 0.01 Other | | 1.047 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 562 Dangerous builds = 505 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200198 -185.20788 -185.20788 32.202984 -35.959121 -10.727655 143.29573 -185.20788 0 1200200 -185.2081 -185.2081 9.3727578 15.991496 15.834851 -3.7080742 -185.2081 0 1200300 -185.21079 -185.21079 4.3568423 1.4358122 6.9891813 4.6455334 -185.21079 0 1200400 -185.21085 -185.21085 -0.1597531 -0.54935017 -1.226677 1.2967678 -185.21085 0 1200500 -185.21085 -185.21085 -0.042935388 0.017480941 -0.0061986804 -0.14008843 -185.21085 0 1200600 -185.21085 -185.21085 -0.011982194 0.0052171443 0.082695595 -0.12385932 -185.21085 0 1200700 -185.21085 -185.21085 0.062600665 0.10577195 0.089489882 -0.0074598425 -185.21085 0 1200800 -185.21085 -185.21085 0.086051477 0.13086555 0.14340653 -0.016117655 -185.21085 0 1200900 -185.21085 -185.21085 0.021651116 0.037103901 0.031091548 -0.003242101 -185.21085 0 1201000 -185.21085 -185.21085 0.016820649 0.003882534 0.0077416411 0.038837773 -185.21085 0 1201100 -185.21085 -185.21085 0.012663946 0.044353946 -0.019919509 0.013557401 -185.21085 0 1201180 -185.21085 -185.21085 -0.0016770928 8.6263253e-06 -0.007805318 0.0027654132 -185.21085 0 Loop time of 13.187 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.207878065 -185.210850658 -185.210850658 Force two-norm initial, final = 0.627989 3.47228e-05 Force max component initial, final = 0.59812 3.25891e-05 Final line search alpha, max atom move = 1 3.25891e-05 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.166 | 11.166 | 11.166 | 0.0 | 84.67 Neigh | 0.88486 | 0.88486 | 0.88486 | 0.0 | 6.71 Comm | 0.28329 | 0.28329 | 0.28329 | 0.0 | 2.15 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.0020101 | 0.0020101 | 0.0020101 | 0.0 | 0.02 Other | | 0.8504 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 200 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 : 1201180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201180 -185.22587 -185.22587 -7.1923971 0.015893551 11.894859 -33.487943 -185.22587 0 1201200 -185.22599 -185.22599 1.0121602 -2.538763 2.0201314 3.5551122 -185.22599 0 1201300 -185.22601 -185.22601 -0.19071926 -0.20603319 -0.17221801 -0.19390657 -185.22601 0 1201400 -185.22601 -185.22601 -0.19136359 -0.12717205 -0.25352829 -0.19339042 -185.22601 0 1201500 -185.22601 -185.22601 -0.066478765 -0.041391379 -0.26311431 0.1050694 -185.22601 0 1201600 -185.22601 -185.22601 -0.00036985348 -0.0054488377 0.0062716287 -0.0019323515 -185.22601 0 1201700 -185.22601 -185.22601 0.00071874124 0.00049557456 0.0010635014 0.0005971478 -185.22601 0 1201785 -185.22601 -185.22601 -0.00011314758 -1.1190168e-05 5.9366899e-05 -0.00038761946 -185.22601 0 Loop time of 7.92098 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.225870933 -185.22601422 -185.22601422 Force two-norm initial, final = 0.150011 1.63937e-06 Force max component initial, final = 0.139826 1.61855e-06 Final line search alpha, max atom move = 1 1.61855e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9886 | 6.9886 | 6.9886 | 0.0 | 88.23 Neigh | 0.30001 | 0.30001 | 0.30001 | 0.0 | 3.79 Comm | 0.17098 | 0.17098 | 0.17098 | 0.0 | 2.16 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.02 Other | | 0.4599 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201785 -185.15577 -185.15577 30.532884 -46.670045 -5.6383701 143.90707 -185.15577 0 1201800 -185.15794 -185.15794 -34.666076 10.378397 -46.677935 -67.698691 -185.15794 0 1201900 -185.1584 -185.1584 -3.7941343 -1.048716 -1.6181649 -8.7155219 -185.1584 0 1202000 -185.15841 -185.15841 -0.036976488 0.52980743 -0.50486254 -0.13587435 -185.15841 0 1202100 -185.15842 -185.15842 -0.34795967 -0.61032762 -0.15683713 -0.27671427 -185.15842 0 1202200 -185.15842 -185.15842 0.030053444 -0.020460495 0.17564642 -0.065025592 -185.15842 0 1202300 -185.15842 -185.15842 -0.031346364 -0.038565077 0.0076936328 -0.063167649 -185.15842 0 1202400 -185.15842 -185.15842 0.027065814 0.031483068 0.052805729 -0.0030913527 -185.15842 0 1202500 -185.15842 -185.15842 -0.00014669602 0.00087728459 0.0004777971 -0.0017951698 -185.15842 0 1202600 -185.15842 -185.15842 2.3766068e-05 2.0813915e-05 2.6407574e-05 2.4076715e-05 -185.15842 0 1202667 -185.15842 -185.15842 -1.0580942e-05 -9.7223826e-06 -8.8347135e-06 -1.318573e-05 -185.15842 0 Loop time of 11.6222 on 1 procs for 882 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 = -185.155767063 -185.158415702 -185.158415702 Force two-norm initial, final = 0.640262 7.78005e-08 Force max component initial, final = 0.600827 5.50416e-08 Final line search alpha, max atom move = 1 5.50416e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9459 | 9.9459 | 9.9459 | 0.0 | 85.58 Neigh | 0.60521 | 0.60521 | 0.60521 | 0.0 | 5.21 Comm | 0.28134 | 0.28134 | 0.28134 | 0.0 | 2.42 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022104 | 0.022104 | 0.022104 | 0.0 | 0.19 Other | | 0.7673 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202667 -185.09501 -185.09501 26.218586 -48.642303 3.3564766 123.94158 -185.09501 0 1202700 -185.09709 -185.09709 7.8253366 13.383893 -0.47782625 10.569943 -185.09709 0 1202800 -185.09726 -185.09726 -4.9930449 -4.9153548 -5.6439754 -4.4198043 -185.09726 0 1202900 -185.09729 -185.09729 0.36851971 1.0805932 -0.32998594 0.35495186 -185.09729 0 1203000 -185.09729 -185.09729 -0.16174711 -0.11288206 -0.037264758 -0.33509451 -185.09729 0 1203100 -185.09729 -185.09729 -0.00035993503 -0.00018139932 0.0029102882 -0.003808694 -185.09729 0 1203200 -185.09729 -185.09729 -0.00015633321 0.0016934062 0.00020842904 -0.0023708348 -185.09729 0 1203272 -185.09729 -185.09729 4.4425996e-05 0.00075835665 -0.0014501945 0.00082511581 -185.09729 0 Loop time of 8.5393 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.095009775 -185.097294092 -185.097294092 Force two-norm initial, final = 0.563834 9.54127e-06 Force max component initial, final = 0.517627 6.05798e-06 Final line search alpha, max atom move = 1 6.05798e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9514 | 6.9514 | 6.9514 | 0.0 | 81.41 Neigh | 0.86812 | 0.86812 | 0.86812 | 0.0 | 10.17 Comm | 0.24867 | 0.24867 | 0.24867 | 0.0 | 2.91 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.01 Other | | 0.4697 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 208 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 : 1203272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203272 -185.04317 -185.04317 8.7554428 -59.504941 -7.6607642 93.432034 -185.04317 0 1203300 -185.04435 -185.04435 -1.4014021 2.3996224 -0.25937576 -6.3444531 -185.04435 0 1203400 -185.04448 -185.04448 1.5212444 2.8894321 2.2089471 -0.53464589 -185.04448 0 1203500 -185.0445 -185.0445 1.2580237 2.7111657 3.2151586 -2.1522531 -185.0445 0 1203600 -185.04452 -185.04452 0.4463335 0.92087426 0.7698729 -0.35174667 -185.04452 0 1203700 -185.04452 -185.04452 -0.067660014 -0.13673183 -0.080537997 0.014289787 -185.04452 0 1203800 -185.04452 -185.04452 -0.0072553389 -0.0045461217 -0.022604045 0.0053841504 -185.04452 0 1203900 -185.04452 -185.04452 0.00017097251 -5.1316781e-05 0.0021303688 -0.0015661345 -185.04452 0 1204000 -185.04452 -185.04452 6.0256638e-07 6.186608e-05 -0.00011562 5.5561624e-05 -185.04452 0 1204009 -185.04452 -185.04452 9.3054786e-06 7.8426779e-06 9.2435784e-06 1.0830179e-05 -185.04452 0 Loop time of 11.259 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.043165424 -185.044519747 -185.044519747 Force two-norm initial, final = 0.470265 1.34272e-07 Force max component initial, final = 0.39034 4.52373e-08 Final line search alpha, max atom move = 0.5 2.26187e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2075 | 8.2075 | 8.2075 | 0.0 | 72.90 Neigh | 1.9004 | 1.9004 | 1.9004 | 0.0 | 16.88 Comm | 0.45007 | 0.45007 | 0.45007 | 0.0 | 4.00 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.0015936 | 0.0015936 | 0.0015936 | 0.0 | 0.01 Other | | 0.6991 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 426 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204009 -184.99977 -184.99977 11.715437 -42.904663 -3.1107509 81.161725 -184.99977 0 1204100 -185.00068 -185.00068 -2.2630721 -1.3090377 0.4306689 -5.9108476 -185.00068 0 1204200 -185.00071 -185.00071 -3.4955726 -2.4510678 -2.6978974 -5.3377525 -185.00071 0 1204300 -185.00073 -185.00073 -1.5383713 -1.0865423 -1.0043819 -2.5241897 -185.00073 0 1204400 -185.00073 -185.00073 0.2113291 0.24130072 -0.024126055 0.41681264 -185.00073 0 1204500 -185.00073 -185.00073 -0.015103156 -0.010933206 0.031070737 -0.065446998 -185.00073 0 1204600 -185.00073 -185.00073 -0.00056205825 0.00060093577 -0.00096252859 -0.0013245819 -185.00073 0 1204700 -185.00073 -185.00073 -0.00028074355 5.4405773e-06 -0.00087317251 2.550127e-05 -185.00073 0 1204729 -185.00073 -185.00073 7.5807812e-05 -4.2650768e-05 0.00020073507 6.9339137e-05 -185.00073 0 Loop time of 11.2741 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.999768331 -185.000733169 -185.000733169 Force two-norm initial, final = 0.389225 9.92021e-07 Force max component initial, final = 0.339117 8.38792e-07 Final line search alpha, max atom move = 1 8.38792e-07 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0948 | 8.0948 | 8.0948 | 0.0 | 71.80 Neigh | 2.103 | 2.103 | 2.103 | 0.0 | 18.65 Comm | 0.32941 | 0.32941 | 0.32941 | 0.0 | 2.92 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.042268 | 0.042268 | 0.042268 | 0.0 | 0.37 Other | | 0.7044 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 466 Dangerous builds = 367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204729 -184.96627 -184.96627 12.338782 -27.62077 -1.1891784 65.826294 -184.96627 0 1204800 -184.96688 -184.96688 4.221421 4.6518827 2.8861421 5.1262384 -184.96688 0 1204900 -184.9669 -184.9669 0.61081043 0.22228176 1.068507 0.54164257 -184.9669 0 1205000 -184.9669 -184.9669 0.001030649 -0.015417403 0.040649002 -0.022139652 -184.9669 0 1205100 -184.9669 -184.9669 -0.032371841 -0.065184864 0.087083183 -0.11901384 -184.9669 0 1205200 -184.9669 -184.9669 -0.0048496581 0.0016650037 -0.0051631208 -0.011050857 -184.9669 0 1205300 -184.9669 -184.9669 -0.0038457415 -0.0052278536 -0.0013863353 -0.0049230356 -184.9669 0 1205392 -184.9669 -184.9669 0.0054269499 0.0039605394 0.001952375 0.010367935 -184.9669 0 Loop time of 8.77098 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.966269298 -184.966898989 -184.966898989 Force two-norm initial, final = 0.302549 4.73849e-05 Force max component initial, final = 0.27508 4.33243e-05 Final line search alpha, max atom move = 1 4.33243e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.57 | 7.57 | 7.57 | 0.0 | 86.31 Neigh | 0.55583 | 0.55583 | 0.55583 | 0.0 | 6.34 Comm | 0.21178 | 0.21178 | 0.21178 | 0.0 | 2.41 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.02 Other | | 0.4317 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 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 : 1205392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205392 -184.94419 -184.94419 4.0816238 -27.584144 0.50821771 39.320798 -184.94419 0 1205400 -184.94436 -184.94436 -5.2810881 -14.822122 -4.6339637 3.6128216 -184.94436 0 1205500 -184.94443 -184.94443 0.81862384 1.1043188 -0.39859648 1.7501492 -184.94443 0 1205600 -184.94444 -184.94444 0.53012665 0.036162945 0.72028088 0.83393614 -184.94444 0 1205700 -184.94444 -184.94444 0.12550984 -0.17411263 0.1710642 0.37957796 -184.94444 0 1205800 -184.94444 -184.94444 -0.099778121 -0.028296342 -0.160929 -0.11010902 -184.94444 0 1205900 -184.94444 -184.94444 0.031005731 0.038941292 0.022910811 0.031165091 -184.94444 0 1206000 -184.94444 -184.94444 -0.033171664 -0.04365345 -0.054850558 -0.0010109852 -184.94444 0 1206100 -184.94444 -184.94444 0.00066016337 0.0046044759 -0.0016809766 -0.00094300923 -184.94444 0 1206178 -184.94444 -184.94444 -0.00080109945 -0.0012003697 -0.0047095063 0.0035065776 -184.94444 0 Loop time of 10.3873 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 = -184.944186917 -184.944436189 -184.944436189 Force two-norm initial, final = 0.203432 2.61126e-05 Force max component initial, final = 0.164345 1.9684e-05 Final line search alpha, max atom move = 1 1.9684e-05 Iterations, force evaluations = 786 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0502 | 9.0502 | 9.0502 | 0.0 | 87.13 Neigh | 0.44574 | 0.44574 | 0.44574 | 0.0 | 4.29 Comm | 0.20247 | 0.20247 | 0.20247 | 0.0 | 1.95 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.02 Other | | 0.687 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 1206178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206178 -184.93393 -184.93393 1.6338691 -9.7083083 -5.7899578 20.399873 -184.93393 0 1206200 -184.93398 -184.93398 1.5263314 0.44125305 4.8868199 -0.74907863 -184.93398 0 1206300 -184.93399 -184.93399 -0.15704649 -0.087513792 -0.15123713 -0.23238854 -184.93399 0 1206400 -184.93399 -184.93399 -0.080407161 -0.1426621 -0.057289185 -0.041270198 -184.93399 0 1206500 -184.93399 -184.93399 0.0053063762 -0.16609859 0.063595859 0.11842186 -184.93399 0 1206600 -184.93399 -184.93399 -0.047326125 -0.040365943 -0.019119776 -0.082492655 -184.93399 0 1206700 -184.93399 -184.93399 0.00039455595 -0.00016684349 0.0019846363 -0.00063412491 -184.93399 0 Loop time of 6.64593 on 1 procs for 522 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 = -184.933926068 -184.933989468 -184.933989468 Force two-norm initial, final = 0.0988397 9.18788e-06 Force max component initial, final = 0.0852682 8.29576e-06 Final line search alpha, max atom move = 1 8.29576e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8229 | 5.8229 | 5.8229 | 0.0 | 87.62 Neigh | 0.15451 | 0.15451 | 0.15451 | 0.0 | 2.32 Comm | 0.15842 | 0.15842 | 0.15842 | 0.0 | 2.38 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.02 Other | | 0.5089 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206700 -184.93509 -184.93509 -0.42443028 -0.27696532 0.59616877 -1.5924943 -184.93509 0 1206800 -184.93509 -184.93509 0.014450632 -0.15518067 0.11830139 0.080231172 -184.93509 0 1206900 -184.93509 -184.93509 -0.073351351 0.0063692543 -0.084961232 -0.14146208 -184.93509 0 1207000 -184.9351 -184.9351 -0.58244591 0.84855033 0.10239059 -2.6982787 -184.9351 0 1207100 -184.9351 -184.9351 -0.019962564 -0.01710859 -0.025717764 -0.01706134 -184.9351 0 1207200 -184.9351 -184.9351 0.027059459 0.0043282969 0.020919405 0.055930675 -184.9351 0 1207243 -184.9351 -184.9351 0.0049707871 0.0039557796 0.0050756362 0.0058809456 -184.9351 0 Loop time of 6.90845 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 = -184.935088357 -184.935101217 -184.935101217 Force two-norm initial, final = 0.00833011 5.16129e-05 Force max component initial, final = 0.00665654 2.4582e-05 Final line search alpha, max atom move = 1 2.4582e-05 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1334 | 6.1334 | 6.1334 | 0.0 | 88.78 Neigh | 0.12182 | 0.12182 | 0.12182 | 0.0 | 1.76 Comm | 0.20887 | 0.20887 | 0.20887 | 0.0 | 3.02 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.02 Other | | 0.4431 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207243 -184.9479 -184.9479 3.4967699 23.060459 0.86209718 -13.432246 -184.9479 0 1207300 -184.94796 -184.94796 -0.7868738 -0.65303526 -0.68470527 -1.0228809 -184.94796 0 1207400 -184.94797 -184.94797 -0.29721184 -0.10950697 -0.50934408 -0.27278446 -184.94797 0 1207500 -184.94797 -184.94797 0.099486742 0.0063515736 0.22293592 0.069172734 -184.94797 0 1207600 -184.94797 -184.94797 0.00076085787 -0.0048394347 0.0033382686 0.0037837397 -184.94797 0 1207700 -184.94797 -184.94797 0.00062618615 -0.00027774673 -0.00051822176 0.0026745269 -184.94797 0 1207724 -184.94797 -184.94797 0.00047251256 0.0010858976 0.00060377014 -0.00027213007 -184.94797 0 Loop time of 6.26869 on 1 procs for 481 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.94790341 -184.94796566 -184.94796566 Force two-norm initial, final = 0.112871 9.4635e-06 Force max component initial, final = 0.0963876 4.53842e-06 Final line search alpha, max atom move = 1 4.53842e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4328 | 5.4328 | 5.4328 | 0.0 | 86.67 Neigh | 0.2955 | 0.2955 | 0.2955 | 0.0 | 4.71 Comm | 0.18704 | 0.18704 | 0.18704 | 0.0 | 2.98 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.02 Other | | 0.3521 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 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 : 1207724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207724 -184.97209 -184.97209 -12.73002 20.240519 -6.490743 -51.939837 -184.97209 0 1207800 -184.97242 -184.97242 1.563618 3.3287032 0.64000702 0.72214395 -184.97242 0 1207900 -184.97244 -184.97244 0.57178981 1.1627379 0.4154401 0.13719141 -184.97244 0 1208000 -184.97244 -184.97244 -0.00026285097 0.089648117 -0.24230193 0.15186526 -184.97244 0 1208100 -184.97244 -184.97244 -0.05655163 -0.37315234 0.035895323 0.16760213 -184.97244 0 1208200 -184.97244 -184.97244 -0.00010818155 0.054526346 -0.023230745 -0.031620146 -184.97244 0 1208300 -184.97244 -184.97244 0.01744045 -0.0041069774 0.040128816 0.016299512 -184.97244 0 1208400 -184.97244 -184.97244 0.021958355 0.057392972 -0.011889112 0.020371206 -184.97244 0 1208500 -184.97244 -184.97244 -0.00064030229 -0.00070645054 -0.00074788692 -0.00046656942 -184.97244 0 1208559 -184.97244 -184.97244 6.2669367e-06 1.0481827e-05 9.9835813e-06 -1.6645983e-06 -184.97244 0 Loop time of 11.0325 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.972087578 -184.97244393 -184.97244393 Force two-norm initial, final = 0.237509 1.82512e-07 Force max component initial, final = 0.217101 4.50203e-08 Final line search alpha, max atom move = 1 4.50203e-08 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2159 | 9.2159 | 9.2159 | 0.0 | 83.53 Neigh | 0.64083 | 0.64083 | 0.64083 | 0.0 | 5.81 Comm | 0.30348 | 0.30348 | 0.30348 | 0.0 | 2.75 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.038499 | 0.038499 | 0.038499 | 0.0 | 0.35 Other | | 0.8334 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208559 -185.00737 -185.00737 -2.3760411 34.341633 6.6192277 -48.088984 -185.00737 0 1208600 -185.00784 -185.00784 1.6649964 -0.7543323 1.7637025 3.9856191 -185.00784 0 1208700 -185.00787 -185.00787 1.020715 1.3624615 1.7150643 -0.015380694 -185.00787 0 1208800 -185.00788 -185.00788 0.65837917 1.4654334 1.1797247 -0.6700206 -185.00788 0 1208900 -185.00788 -185.00788 0.9760929 0.5287429 0.71010745 1.6894283 -185.00788 0 1209000 -185.00789 -185.00789 -0.18381234 -0.13280977 -0.17340397 -0.24522327 -185.00789 0 1209100 -185.00789 -185.00789 -0.0294223 -0.03049332 -0.051314059 -0.0064595203 -185.00789 0 1209200 -185.00789 -185.00789 -0.0013168238 -0.0054641401 -0.010353677 0.011867346 -185.00789 0 1209233 -185.00789 -185.00789 -0.00028720763 -0.0060829919 0.0024749858 0.0027463832 -185.00789 0 Loop time of 9.81454 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.007367522 -185.007886152 -185.007886152 Force two-norm initial, final = 0.253278 4.05315e-05 Force max component initial, final = 0.20097 2.54166e-05 Final line search alpha, max atom move = 1 2.54166e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7866 | 7.7866 | 7.7866 | 0.0 | 79.34 Neigh | 1.2022 | 1.2022 | 1.2022 | 0.0 | 12.25 Comm | 0.3187 | 0.3187 | 0.3187 | 0.0 | 3.25 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 0.5053 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 280 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209233 -185.05203 -185.05203 -11.571269 38.417766 7.7676918 -80.899265 -185.05203 0 1209300 -185.05297 -185.05297 0.90278036 0.7712378 3.5622854 -1.6251822 -185.05297 0 1209400 -185.05302 -185.05302 -0.35221919 -1.2503061 -1.5385339 1.7321824 -185.05302 0 1209500 -185.05304 -185.05304 0.32880684 -0.9067259 0.0041567564 1.8889897 -185.05304 0 1209600 -185.05304 -185.05304 -0.24064728 -0.16440876 -0.17681388 -0.38071921 -185.05304 0 1209700 -185.05304 -185.05304 0.0022817525 0.0018932523 -0.0021099164 0.0070619216 -185.05304 0 1209800 -185.05304 -185.05304 -0.0006937319 -0.0020330751 -0.0029942597 0.002946139 -185.05304 0 1209900 -185.05304 -185.05304 -1.1725135e-05 -1.7305271e-05 -9.4553683e-06 -8.4147667e-06 -185.05304 0 1209947 -185.05304 -185.05304 -3.2930688e-08 -3.752365e-06 3.5895888e-06 6.3984132e-08 -185.05304 0 Loop time of 10.1418 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.052032287 -185.053040315 -185.053040315 Force two-norm initial, final = 0.38109 4.8038e-08 Force max component initial, final = 0.33807 1.56758e-08 Final line search alpha, max atom move = 0.5 7.8379e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0846 | 8.0846 | 8.0846 | 0.0 | 79.72 Neigh | 1.2472 | 1.2472 | 1.2472 | 0.0 | 12.30 Comm | 0.28997 | 0.28997 | 0.28997 | 0.0 | 2.86 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.01 Other | | 0.5183 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 249 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209947 -185.10526 -185.10526 -10.157736 47.008091 17.396416 -94.877715 -185.10526 0 1210000 -185.10663 -185.10663 0.41023106 -0.56058182 0.0019755911 1.7892994 -185.10663 0 1210100 -185.10672 -185.10672 0.026353276 0.2126792 -0.40908028 0.2754609 -185.10672 0 1210200 -185.10672 -185.10672 -0.25398599 -0.42753779 -0.1156402 -0.21877999 -185.10672 0 1210300 -185.10672 -185.10672 0.022343361 -0.12744035 0.48319322 -0.28872279 -185.10672 0 1210400 -185.10672 -185.10672 0.019794334 0.012528898 -0.024200708 0.071054812 -185.10672 0 1210500 -185.10672 -185.10672 0.0022207044 0.0031043262 0.0022792685 0.0012785187 -185.10672 0 1210600 -185.10672 -185.10672 7.9662141e-05 0.002628412 -0.0015250612 -0.00086436436 -185.10672 0 1210649 -185.10672 -185.10672 -0.00030507344 -0.00032846128 -0.00028287777 -0.00030388128 -185.10672 0 Loop time of 9.42996 on 1 procs for 702 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 = -185.105257115 -185.106723415 -185.106723415 Force two-norm initial, final = 0.454626 3.53678e-06 Force max component initial, final = 0.396427 1.37183e-06 Final line search alpha, max atom move = 1 1.37183e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0353 | 8.0353 | 8.0353 | 0.0 | 85.21 Neigh | 0.48124 | 0.48124 | 0.48124 | 0.0 | 5.10 Comm | 0.22436 | 0.22436 | 0.22436 | 0.0 | 2.38 Output | 0.020648 | 0.020648 | 0.020648 | 0.0 | 0.22 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.02 Other | | 0.667 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 134 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 : 1210649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210649 -185.16622 -185.16622 -24.799362 38.973748 5.4325055 -118.80434 -185.16622 0 1210700 -185.16813 -185.16813 1.2929556 0.041604759 -0.75837467 4.5956366 -185.16813 0 1210800 -185.16822 -185.16822 -0.27909906 1.0380105 2.1107769 -3.9860846 -185.16822 0 1210900 -185.16828 -185.16828 1.4242491 3.0269907 2.5427943 -1.2970378 -185.16828 0 1211000 -185.16829 -185.16829 0.16775692 0.22029955 0.30037685 -0.01740563 -185.16829 0 1211100 -185.1683 -185.1683 -0.040549107 -0.05179582 -0.060649683 -0.0092018178 -185.1683 0 1211200 -185.1683 -185.1683 0.089087135 0.13838502 0.12134687 0.0075295076 -185.1683 0 1211300 -185.1683 -185.1683 -0.067572031 -0.10360331 -0.089024583 -0.0100882 -185.1683 0 1211400 -185.1683 -185.1683 -0.15560404 -0.10902467 -0.25037702 -0.10741042 -185.1683 0 1211500 -185.1683 -185.1683 -0.0010758847 0.0058204751 -0.00082067718 -0.008227452 -185.1683 0 1211600 -185.1683 -185.1683 0.0014630029 0.00096759638 -0.0046209237 0.0080423359 -185.1683 0 1211700 -185.1683 -185.1683 -6.8107313e-05 -5.1784612e-05 -5.0786419e-05 -0.00010175091 -185.1683 0 1211720 -185.1683 -185.1683 7.5557279e-08 1.5990549e-06 1.7932484e-06 -3.1656314e-06 -185.1683 0 Loop time of 15.8023 on 1 procs for 1071 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.166219136 -185.168295648 -185.168295648 Force two-norm initial, final = 0.530124 1.32415e-07 Force max component initial, final = 0.496296 3.06653e-08 Final line search alpha, max atom move = 0.5 1.53327e-08 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.01 | 12.01 | 12.01 | 0.0 | 76.00 Neigh | 2.2463 | 2.2463 | 2.2463 | 0.0 | 14.21 Comm | 0.56769 | 0.56769 | 0.56769 | 0.0 | 3.59 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.022545 | 0.022545 | 0.022545 | 0.0 | 0.14 Other | | 0.955 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 488 Dangerous builds = 409 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211720 -185.23305 -185.23305 -28.531678 38.267816 12.622053 -136.4849 -185.23305 0 1211800 -185.2356 -185.2356 0.47179695 -0.74313328 -6.179038 8.3375622 -185.2356 0 1211900 -185.23575 -185.23575 2.5587243 -0.26501514 -1.4858063 9.4269942 -185.23575 0 1212000 -185.23582 -185.23582 1.0677013 -0.91131922 0.4096313 3.7047919 -185.23582 0 1212100 -185.23583 -185.23583 0.41305358 0.3020553 0.14080448 0.79630096 -185.23583 0 1212200 -185.23583 -185.23583 -0.13583847 -0.20297427 -0.041392514 -0.16314861 -185.23583 0 1212300 -185.23583 -185.23583 -0.013803354 -0.093861059 0.056334616 -0.0038836189 -185.23583 0 1212400 -185.23583 -185.23583 -0.013413269 -0.010460257 0.0030902626 -0.032869813 -185.23583 0 1212500 -185.23583 -185.23583 -0.0065318653 -0.011535878 -0.09214935 0.084089632 -185.23583 0 1212600 -185.23583 -185.23583 -9.1795692e-05 -0.00047274588 0.00084987109 -0.00065251228 -185.23583 0 1212700 -185.23583 -185.23583 -7.9222684e-05 0.00040086793 -0.00028243735 -0.00035609863 -185.23583 0 1212800 -185.23583 -185.23583 -1.0101728e-06 7.1561893e-07 -3.0579898e-06 -6.8814745e-07 -185.23583 0 1212900 -185.23583 -185.23583 3.9987772e-09 2.1636054e-09 6.583454e-09 3.2492721e-09 -185.23583 0 1212932 -185.23583 -185.23583 8.8774682e-09 6.107214e-09 1.2414182e-08 8.1110087e-09 -185.23583 0 Loop time of 17.8573 on 1 procs for 1212 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.233053406 -185.235829689 -185.235829689 Force two-norm initial, final = 0.601981 6.76697e-11 Force max component initial, final = 0.569992 5.18268e-11 Final line search alpha, max atom move = 1 5.18268e-11 Iterations, force evaluations = 1212 2423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.85 | 13.85 | 13.85 | 0.0 | 77.56 Neigh | 2.4063 | 2.4063 | 2.4063 | 0.0 | 13.48 Comm | 0.52694 | 0.52694 | 0.52694 | 0.0 | 2.95 Output | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.00 Modify | 0.022909 | 0.022909 | 0.022909 | 0.0 | 0.13 Other | | 1.051 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 547 Dangerous builds = 499 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212932 -185.30426 -185.30426 -27.734008 35.704272 9.1962972 -128.10259 -185.30426 0 1213000 -185.30676 -185.30676 -1.3402823 -4.8619788 4.3694461 -3.5283141 -185.30676 0 1213100 -185.3069 -185.3069 -4.2682593 -6.8582617 -5.5953303 -0.35118601 -185.3069 0 1213200 -185.30691 -185.30691 -1.6113348 -2.0095917 -2.3286681 -0.49574448 -185.30691 0 1213300 -185.30692 -185.30692 -0.085464223 -0.16883146 -0.1531829 0.065621689 -185.30692 0 1213400 -185.30692 -185.30692 0.012400786 0.072747558 -0.21415648 0.17861128 -185.30692 0 1213500 -185.30692 -185.30692 -0.13488015 -0.16049013 -0.018899748 -0.22525057 -185.30692 0 1213600 -185.30692 -185.30692 0.095102795 0.051915027 0.16827447 0.065118889 -185.30692 0 1213700 -185.30692 -185.30692 -0.036027021 -0.045115409 -0.087643117 0.024677463 -185.30692 0 1213800 -185.30692 -185.30692 0.0095267818 0.013626786 0.0047569458 0.010196613 -185.30692 0 1213900 -185.30692 -185.30692 -0.0097132102 -0.010426072 -0.0036924833 -0.015021075 -185.30692 0 1214000 -185.30692 -185.30692 5.801406e-05 -0.024962922 0.0083772056 0.016759759 -185.30692 0 1214100 -185.30692 -185.30692 -1.1768834e-05 1.0689644e-05 2.3669304e-06 -4.8363077e-05 -185.30692 0 1214200 -185.30692 -185.30692 3.3503077e-05 4.3467643e-05 2.4362363e-05 3.2679226e-05 -185.30692 0 1214300 -185.30692 -185.30692 -1.4172581e-08 -7.0093079e-07 1.5927137e-07 4.9914167e-07 -185.30692 0 1214400 -185.30692 -185.30692 -2.933938e-09 -4.2554424e-09 -4.0517888e-09 -4.9458284e-10 -185.30692 0 1214500 -185.30692 -185.30692 -1.5359038e-09 2.0025901e-09 -2.1780631e-09 -4.4322384e-09 -185.30692 0 1214600 -185.30692 -185.30692 -1.7242761e-10 -2.0317285e-10 -1.1843413e-10 -1.9567584e-10 -185.30692 0 1214637 -185.30692 -185.30692 -2.6745134e-11 -8.4798638e-11 -8.2490235e-11 8.7053471e-11 -185.30692 0 Loop time of 23.2391 on 1 procs for 1705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.304263064 -185.306920261 -185.306920261 Force two-norm initial, final = 0.56532 1.04925e-12 Force max component initial, final = 0.534778 3.63482e-13 Final line search alpha, max atom move = 1 3.63482e-13 Iterations, force evaluations = 1705 3410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.3 | 19.3 | 19.3 | 0.0 | 83.05 Neigh | 1.5842 | 1.5842 | 1.5842 | 0.0 | 6.82 Comm | 0.82581 | 0.82581 | 0.82581 | 0.0 | 3.55 Output | 0.02107 | 0.02107 | 0.02107 | 0.0 | 0.09 Modify | 0.0034199 | 0.0034199 | 0.0034199 | 0.0 | 0.01 Other | | 1.505 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22477 ave 22477 max 22477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22477 Ave neighs/atom = 193.767 Neighbor list builds = 381 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214637 -185.3755 -185.3755 -29.711199 36.580444 8.6992553 -134.4133 -185.3755 0 1214700 -185.3781 -185.3781 -2.2037975 5.1054137 -7.3795119 -4.3372942 -185.3781 0 1214800 -185.37822 -185.37822 1.9728297 3.7419679 3.361292 -1.1847709 -185.37822 0 1214900 -185.37825 -185.37825 1.0327594 2.0646116 2.3486257 -1.3149592 -185.37825 0 1215000 -185.37825 -185.37825 -0.013520573 0.013471648 -0.010085705 -0.043947661 -185.37825 0 1215100 -185.37825 -185.37825 0.027863728 -0.1115919 -0.048198775 0.24338186 -185.37825 0 1215200 -185.37825 -185.37825 -0.0068608948 0.0056740354 -0.011257879 -0.014998841 -185.37825 0 1215300 -185.37825 -185.37825 0.0010065065 0.006624618 0.00068113177 -0.0042862301 -185.37825 0 1215332 -185.37825 -185.37825 -0.0070242056 -0.0056655819 -0.0068450232 -0.0085620117 -185.37825 0 Loop time of 10.4543 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 = -185.375497235 -185.378252703 -185.378252703 Force two-norm initial, final = 0.590807 5.56185e-05 Force max component initial, final = 0.560942 3.57393e-05 Final line search alpha, max atom move = 1 3.57393e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8689 | 7.8689 | 7.8689 | 0.0 | 75.27 Neigh | 1.5705 | 1.5705 | 1.5705 | 0.0 | 15.02 Comm | 0.43495 | 0.43495 | 0.43495 | 0.0 | 4.16 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.01 Other | | 0.5782 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 353 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215332 -185.44305 -185.44305 -18.051369 35.286245 23.1835 -112.62385 -185.44305 0 1215400 -185.44523 -185.44523 1.4750567 2.537624 1.0214643 0.86608174 -185.44523 0 1215500 -185.4453 -185.4453 -0.088319672 -0.26857851 -0.60101628 0.60463578 -185.4453 0 1215600 -185.4453 -185.4453 -0.48025505 -0.32301243 -0.32735109 -0.79040163 -185.4453 0 1215700 -185.44531 -185.44531 0.13620626 -0.21412073 0.60242344 0.02031607 -185.44531 0 1215800 -185.44531 -185.44531 0.0020272548 0.001778268 -0.0024392108 0.0067427071 -185.44531 0 1215900 -185.44531 -185.44531 -0.00091693275 -0.00066384287 -0.0022482827 0.00016132733 -185.44531 0 1216000 -185.44531 -185.44531 -0.00025581612 -4.5517635e-05 -0.00040072762 -0.00032120309 -185.44531 0 1216100 -185.44531 -185.44531 -9.5254228e-06 -1.2620242e-05 -1.3499546e-05 -2.4564797e-06 -185.44531 0 1216200 -185.44531 -185.44531 -2.9480077e-08 -2.96954e-08 -3.4842261e-08 -2.3902569e-08 -185.44531 0 1216258 -185.44531 -185.44531 4.1681954e-10 2.5817147e-10 -8.6950854e-10 1.8617957e-09 -185.44531 0 Loop time of 12.3556 on 1 procs for 926 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.44304771 -185.445306418 -185.445306418 Force two-norm initial, final = 0.510058 2.14507e-11 Force max component initial, final = 0.469869 7.76938e-12 Final line search alpha, max atom move = 1 7.76938e-12 Iterations, force evaluations = 926 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.266 | 10.266 | 10.266 | 0.0 | 83.09 Neigh | 0.99956 | 0.99956 | 0.99956 | 0.0 | 8.09 Comm | 0.26955 | 0.26955 | 0.26955 | 0.0 | 2.18 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.0018826 | 0.0018826 | 0.0018826 | 0.0 | 0.02 Other | | 0.8181 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 154 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 : 1216258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216258 -185.5029 -185.5029 -13.51598 24.621923 32.218188 -97.388052 -185.5029 0 1216300 -185.50443 -185.50443 -0.34828664 5.8903002 -8.5504464 1.6152863 -185.50443 0 1216400 -185.5046 -185.5046 3.0121473 4.2915679 3.7899752 0.95489884 -185.5046 0 1216500 -185.50463 -185.50463 -0.1176956 0.37697457 0.25128014 -0.98134152 -185.50463 0 1216600 -185.50464 -185.50464 -0.02201872 0.0022266377 0.015085068 -0.083367867 -185.50464 0 1216700 -185.50464 -185.50464 -0.12520025 -0.085979402 -0.11227318 -0.17734816 -185.50464 0 1216800 -185.50464 -185.50464 0.0057881337 -0.00068804249 0.0030148664 0.015037577 -185.50464 0 1216864 -185.50464 -185.50464 -4.1108421e-05 -0.00051973578 -0.00027145518 0.00066786569 -185.50464 0 Loop time of 8.63531 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.502903084 -185.504635811 -185.504635811 Force two-norm initial, final = 0.44722 5.91515e-06 Force max component initial, final = 0.406216 2.78644e-06 Final line search alpha, max atom move = 1 2.78644e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.757 | 6.757 | 6.757 | 0.0 | 78.25 Neigh | 1.1829 | 1.1829 | 1.1829 | 0.0 | 13.70 Comm | 0.26507 | 0.26507 | 0.26507 | 0.0 | 3.07 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.01 Other | | 0.4289 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 204 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 : 1216864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216864 -185.55193 -185.55193 -18.273953 -2.2415383 29.846451 -82.426772 -185.55193 0 1216900 -185.55301 -185.55301 2.7612356 -8.8206923 3.8055309 13.298868 -185.55301 0 1217000 -185.55311 -185.55311 0.018022297 -0.35867313 0.46270707 -0.049967042 -185.55311 0 1217100 -185.55312 -185.55312 0.1036368 -0.099963546 -0.23806033 0.64893428 -185.55312 0 1217200 -185.55312 -185.55312 0.58640681 0.37155295 0.20169468 1.1859728 -185.55312 0 1217300 -185.55312 -185.55312 0.00033083736 -0.056868917 0.054910144 0.0029512853 -185.55312 0 1217400 -185.55312 -185.55312 -0.00093463092 0.0087374005 -0.0047054254 -0.0068358679 -185.55312 0 1217452 -185.55312 -185.55312 -0.0019928287 -0.0020118239 -0.0023783263 -0.001588336 -185.55312 0 Loop time of 8.03564 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.551931417 -185.553119644 -185.553119644 Force two-norm initial, final = 0.37161 1.52215e-05 Force max component initial, final = 0.343752 9.91546e-06 Final line search alpha, max atom move = 1 9.91546e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6968 | 6.6968 | 6.6968 | 0.0 | 83.34 Neigh | 0.6603 | 0.6603 | 0.6603 | 0.0 | 8.22 Comm | 0.23929 | 0.23929 | 0.23929 | 0.0 | 2.98 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.27 Other | | 0.4175 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 140 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217452 -185.58665 -185.58665 -11.557355 -12.038927 34.451413 -57.084552 -185.58665 0 1217500 -185.58719 -185.58719 4.9131487 0.82185123 5.0433229 8.874272 -185.58719 0 1217600 -185.58722 -185.58722 1.665694 2.1065385 2.6849349 0.20560871 -185.58722 0 1217700 -185.58724 -185.58724 1.4083127 1.9494629 1.9691421 0.30633313 -185.58724 0 1217800 -185.58725 -185.58725 0.15351026 0.37875736 0.30357493 -0.22180152 -185.58725 0 1217900 -185.58725 -185.58725 -0.038702683 -0.041489833 -0.034132331 -0.040485886 -185.58725 0 1218000 -185.58725 -185.58725 -0.0094024489 -0.018617918 -0.018743934 0.0091545058 -185.58725 0 1218100 -185.58725 -185.58725 -0.0042301352 0.0054706629 0.0002888209 -0.018449889 -185.58725 0 1218200 -185.58725 -185.58725 -0.0085862025 -0.013448777 -0.010010378 -0.0022994524 -185.58725 0 1218276 -185.58725 -185.58725 2.2170795e-06 4.202503e-06 3.2838147e-06 -8.3507915e-07 -185.58725 0 Loop time of 12.5628 on 1 procs for 824 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.586654468 -185.587247506 -185.587247506 Force two-norm initial, final = 0.28626 9.74072e-08 Force max component initial, final = 0.238026 2.01579e-08 Final line search alpha, max atom move = 0.5 1.00789e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.841 | 9.841 | 9.841 | 0.0 | 78.33 Neigh | 1.8304 | 1.8304 | 1.8304 | 0.0 | 14.57 Comm | 0.25188 | 0.25188 | 0.25188 | 0.0 | 2.00 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0017636 | 0.0017636 | 0.0017636 | 0.0 | 0.01 Other | | 0.6376 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4696 ave 4696 max 4696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 448 Dangerous builds = 376 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218276 -185.60531 -185.60531 -6.2725623 -27.344828 38.855383 -30.328241 -185.60531 0 1218300 -185.60548 -185.60548 -0.82842738 -0.27315752 -1.6086595 -0.60346511 -185.60548 0 1218400 -185.60551 -185.60551 -0.49368523 -0.083670664 -1.2300203 -0.16736472 -185.60551 0 1218500 -185.60551 -185.60551 -0.23852458 -0.15024073 -0.32213998 -0.24319304 -185.60551 0 1218600 -185.60551 -185.60551 0.052609275 0.01320769 -0.0010494693 0.1456696 -185.60551 0 1218700 -185.60551 -185.60551 0.014414425 -0.0034796271 0.020091962 0.026630939 -185.60551 0 1218800 -185.60551 -185.60551 0.00021478341 -0.0028374139 0.0010115019 0.0024702622 -185.60551 0 1218821 -185.60551 -185.60551 3.6397198e-05 6.33625e-05 2.2785311e-05 2.3043782e-05 -185.60551 0 Loop time of 7.10525 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.605310011 -185.605508961 -185.605508961 Force two-norm initial, final = 0.236351 1.02339e-06 Force max component initial, final = 0.161999 2.64205e-07 Final line search alpha, max atom move = 0.5 1.32102e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1552 | 6.1552 | 6.1552 | 0.0 | 86.63 Neigh | 0.35537 | 0.35537 | 0.35537 | 0.0 | 5.00 Comm | 0.1211 | 0.1211 | 0.1211 | 0.0 | 1.70 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.02 Other | | 0.4722 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 53 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 : 1218821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218821 -185.60828 -185.60828 -1.0689248 -40.77339 41.915997 -4.3493809 -185.60828 0 1218900 -185.60834 -185.60834 -0.049514482 -0.14341418 -0.03711754 0.03198827 -185.60834 0 1219000 -185.60834 -185.60834 -0.085422046 -0.093407799 -0.084006731 -0.078851606 -185.60834 0 1219100 -185.60834 -185.60834 -0.048992248 -0.1280235 -0.061977906 0.043024659 -185.60834 0 1219200 -185.60834 -185.60834 0.00059906077 -0.0062707838 0.018775937 -0.010707971 -185.60834 0 1219300 -185.60834 -185.60834 0.00069111511 0.00057081525 0.00042875709 0.001073773 -185.60834 0 1219400 -185.60834 -185.60834 -3.3372268e-06 -1.2087348e-05 -1.0886726e-05 1.2962394e-05 -185.60834 0 1219500 -185.60834 -185.60834 -5.4583e-07 1.1964504e-06 -1.4845198e-07 -2.6854884e-06 -185.60834 0 1219600 -185.60834 -185.60834 6.547443e-09 1.0218768e-08 -2.5175764e-09 1.1941138e-08 -185.60834 0 1219700 -185.60834 -185.60834 -3.4409904e-09 -4.033403e-09 -3.8396113e-09 -2.4499569e-09 -185.60834 0 1219734 -185.60834 -185.60834 1.0538922e-09 6.3690152e-10 1.1817886e-09 1.3429866e-09 -185.60834 0 Loop time of 11.4942 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.608281914 -185.608339463 -185.608339463 Force two-norm initial, final = 0.244552 9.79472e-12 Force max component initial, final = 0.17475 5.59902e-12 Final line search alpha, max atom move = 1 5.59902e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.253 | 10.253 | 10.253 | 0.0 | 89.20 Neigh | 0.086602 | 0.086602 | 0.086602 | 0.0 | 0.75 Comm | 0.25958 | 0.25958 | 0.25958 | 0.0 | 2.26 Output | 0.016651 | 0.016651 | 0.016651 | 0.0 | 0.14 Modify | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.02 Other | | 0.877 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 1219734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219734 -185.59797 -185.59797 -0.73035667 -59.35827 43.216559 13.95064 -185.59797 0 1219800 -185.59808 -185.59808 -1.2796354 -1.0170248 -1.4209137 -1.4009676 -185.59808 0 1219900 -185.59809 -185.59809 0.08059022 0.073629015 0.035599759 0.13254189 -185.59809 0 1220000 -185.59809 -185.59809 -0.06647599 -0.088862823 -0.00091884275 -0.1096463 -185.59809 0 1220100 -185.59809 -185.59809 -0.0020793961 -0.0007889346 -0.0012612598 -0.0041879938 -185.59809 0 1220200 -185.59809 -185.59809 -0.001162233 0.00094754154 -0.0049305158 0.00049627543 -185.59809 0 1220300 -185.59809 -185.59809 -5.3635424e-06 -8.8548627e-06 5.8847659e-06 -1.312053e-05 -185.59809 0 1220400 -185.59809 -185.59809 -1.8472564e-05 -1.30597e-05 -3.3163735e-05 -9.1942567e-06 -185.59809 0 1220500 -185.59809 -185.59809 1.7099407e-09 -1.4741617e-09 4.4062388e-09 2.197745e-09 -185.59809 0 1220560 -185.59809 -185.59809 -1.0882784e-09 -2.3941852e-10 -2.6578739e-09 -3.675429e-10 -185.59809 0 Loop time of 10.4034 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.597970086 -185.598089259 -185.598089259 Force two-norm initial, final = 0.311923 1.58302e-11 Force max component initial, final = 0.247465 1.10774e-11 Final line search alpha, max atom move = 1 1.10774e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3349 | 9.3349 | 9.3349 | 0.0 | 89.73 Neigh | 0.099903 | 0.099903 | 0.099903 | 0.0 | 0.96 Comm | 0.20215 | 0.20215 | 0.20215 | 0.0 | 1.94 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.04243 | 0.04243 | 0.04243 | 0.0 | 0.41 Other | | 0.7237 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220560 -185.57772 -185.57772 2.6270798 -65.876196 42.690303 31.067133 -185.57772 0 1220600 -185.57797 -185.57797 -0.4373593 1.4217538 -2.250989 -0.48284272 -185.57797 0 1220700 -185.57799 -185.57799 0.15886509 0.16282124 0.15183617 0.16193787 -185.57799 0 1220800 -185.57799 -185.57799 -0.071474373 0.12436279 -0.16741355 -0.17137236 -185.57799 0 1220900 -185.57799 -185.57799 -0.046401299 -0.14999099 -0.089626523 0.10041362 -185.57799 0 1221000 -185.57799 -185.57799 0.0017503015 -0.0015674078 0.0083133191 -0.0014950069 -185.57799 0 1221100 -185.57799 -185.57799 0.0097069967 0.0079963775 0.01540478 0.0057198324 -185.57799 0 1221200 -185.57799 -185.57799 -0.00039142527 0.00032315277 0.00027770401 -0.0017751326 -185.57799 0 1221300 -185.57799 -185.57799 6.7936728e-06 3.0192894e-05 2.658274e-05 -3.6394616e-05 -185.57799 0 1221400 -185.57799 -185.57799 -2.7769166e-08 1.5864909e-08 3.3546271e-08 -1.3271868e-07 -185.57799 0 1221500 -185.57799 -185.57799 -6.7870337e-10 2.3153452e-08 -8.6194476e-09 -1.6570114e-08 -185.57799 0 1221537 -185.57799 -185.57799 -2.089548e-11 1.6300401e-10 4.4073726e-10 -6.6642771e-10 -185.57799 0 Loop time of 12.7764 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.577717891 -185.577993919 -185.577993919 Force two-norm initial, final = 0.353096 1.07215e-11 Force max component initial, final = 0.274637 2.77802e-12 Final line search alpha, max atom move = 1 2.77802e-12 Iterations, force evaluations = 977 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.31 | 11.31 | 11.31 | 0.0 | 88.52 Neigh | 0.2929 | 0.2929 | 0.2929 | 0.0 | 2.29 Comm | 0.34649 | 0.34649 | 0.34649 | 0.0 | 2.71 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.022408 | 0.022408 | 0.022408 | 0.0 | 0.18 Other | | 0.8045 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1221537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221537 -185.55107 -185.55107 9.0115687 -59.587864 40.351786 46.270783 -185.55107 0 1221600 -185.55146 -185.55146 -2.5065253 -4.3755199 -5.022809 1.878753 -185.55146 0 1221700 -185.55148 -185.55148 -2.1061644 -2.8972592 -2.6454072 -0.7758269 -185.55148 0 1221800 -185.55149 -185.55149 -1.1439472 -1.4733634 -1.5428294 -0.41564891 -185.55149 0 1221900 -185.55149 -185.55149 -0.29292469 0.48988382 -0.13051547 -1.2381424 -185.55149 0 1222000 -185.55149 -185.55149 -0.00077171107 -0.0088784764 -0.004018226 0.010581569 -185.55149 0 1222100 -185.55149 -185.55149 -0.0024575206 -0.0058962269 -0.0021075865 0.00063125154 -185.55149 0 1222200 -185.55149 -185.55149 0.0020658133 0.003771483 0.0032519653 -0.00082600831 -185.55149 0 1222300 -185.55149 -185.55149 -0.00014773723 4.3627045e-05 0.00028206657 -0.00076890532 -185.55149 0 1222400 -185.55149 -185.55149 2.0948023e-07 -4.2150533e-06 -7.1095963e-06 1.195309e-05 -185.55149 0 1222500 -185.55149 -185.55149 2.2477431e-06 5.2459657e-06 4.1467844e-06 -2.6495208e-06 -185.55149 0 1222600 -185.55149 -185.55149 2.4317585e-09 -5.3292181e-09 5.9626017e-09 6.6618919e-09 -185.55149 0 1222700 -185.55149 -185.55149 -4.3585127e-10 -1.4664655e-09 -1.889192e-09 2.0481037e-09 -185.55149 0 1222764 -185.55149 -185.55149 5.0973093e-10 7.9646843e-10 3.8419753e-10 3.4852682e-10 -185.55149 0 Loop time of 17.2765 on 1 procs for 1227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.551065105 -185.551494701 -185.551494701 Force two-norm initial, final = 0.358674 4.99956e-12 Force max component initial, final = 0.248427 3.322e-12 Final line search alpha, max atom move = 1 3.322e-12 Iterations, force evaluations = 1227 2453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.88 | 13.88 | 13.88 | 0.0 | 80.34 Neigh | 1.8234 | 1.8234 | 1.8234 | 0.0 | 10.55 Comm | 0.49589 | 0.49589 | 0.49589 | 0.0 | 2.87 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.043228 | 0.043228 | 0.043228 | 0.0 | 0.25 Other | | 1.033 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 385 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222764 -185.52151 -185.52151 10.27686 -56.740002 36.350785 51.219798 -185.52151 0 1222800 -185.52193 -185.52193 -3.077965 -2.5003064 1.3007244 -8.034313 -185.52193 0 1222900 -185.52198 -185.52198 -1.0522612 -1.6391827 -1.6823019 0.16470105 -185.52198 0 1223000 -185.52199 -185.52199 -0.88023573 -2.046523 -1.3778788 0.7836946 -185.52199 0 1223100 -185.522 -185.522 -0.44473362 -0.59606874 -0.59413007 -0.14400204 -185.522 0 1223200 -185.522 -185.522 0.095667984 -0.086346851 0.026002982 0.34734782 -185.522 0 1223300 -185.522 -185.522 0.033382154 0.025013561 0.0087205326 0.066412367 -185.522 0 1223400 -185.522 -185.522 0.001739756 0.0017917458 0.0013955957 0.0020319264 -185.522 0 1223500 -185.522 -185.522 -0.00021278911 -0.00073058315 -0.00047030012 0.00056251594 -185.522 0 1223600 -185.522 -185.522 -0.00021289906 -4.24199e-06 -0.0004422506 -0.00019220459 -185.522 0 1223611 -185.522 -185.522 -7.7543575e-05 0.00033497261 -0.00048194182 -8.5661514e-05 -185.522 0 Loop time of 12.3614 on 1 procs for 847 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.521509767 -185.521998211 -185.521998211 Force two-norm initial, final = 0.355297 2.8665e-06 Force max component initial, final = 0.236572 2.00916e-06 Final line search alpha, max atom move = 1 2.00916e-06 Iterations, force evaluations = 847 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5304 | 9.5304 | 9.5304 | 0.0 | 77.10 Neigh | 1.6883 | 1.6883 | 1.6883 | 0.0 | 13.66 Comm | 0.32465 | 0.32465 | 0.32465 | 0.0 | 2.63 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.01 Other | | 0.8159 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 363 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223611 -185.49246 -185.49246 16.437098 -42.955073 37.311239 54.955126 -185.49246 0 1223700 -185.49291 -185.49291 -1.7778381 -1.3112327 0.1076867 -4.1299682 -185.49291 0 1223800 -185.49294 -185.49294 -2.537111 -1.652547 -1.9201939 -4.0385922 -185.49294 0 1223900 -185.49295 -185.49295 -1.439576 -0.77048551 -1.1669681 -2.3812744 -185.49295 0 1224000 -185.49295 -185.49295 -0.47429405 -0.83185931 -0.29470641 -0.29631643 -185.49295 0 1224100 -185.49295 -185.49295 -0.024338334 0.052387495 -0.053468513 -0.071933984 -185.49295 0 1224200 -185.49295 -185.49295 -0.015151783 -0.00090808155 -0.0049993006 -0.039547966 -185.49295 0 1224300 -185.49295 -185.49295 -0.010499033 -0.030713418 0.0051379708 -0.0059216514 -185.49295 0 1224400 -185.49295 -185.49295 -0.0014219342 -0.0011875499 -0.0011556037 -0.0019226491 -185.49295 0 1224500 -185.49295 -185.49295 -4.1064634e-05 -0.00010447269 -0.00013988303 0.00012116182 -185.49295 0 1224600 -185.49295 -185.49295 -1.1773289e-07 -1.6548998e-07 3.0995219e-07 -4.9766088e-07 -185.49295 0 1224672 -185.49295 -185.49295 1.0588834e-08 2.2132013e-08 7.1846571e-09 2.4498332e-09 -185.49295 0 Loop time of 15.9272 on 1 procs for 1061 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 = -185.492457686 -185.492952009 -185.492952009 Force two-norm initial, final = 0.332408 3.06776e-09 Force max component initial, final = 0.229151 6.9449e-10 Final line search alpha, max atom move = 1 6.9449e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.441 | 12.441 | 12.441 | 0.0 | 78.11 Neigh | 1.8251 | 1.8251 | 1.8251 | 0.0 | 11.46 Comm | 0.51025 | 0.51025 | 0.51025 | 0.0 | 3.20 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.022755 | 0.022755 | 0.022755 | 0.0 | 0.14 Other | | 1.127 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 388 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224672 -185.46764 -185.46764 12.896699 -39.351181 29.977364 48.063915 -185.46764 0 1224700 -185.46795 -185.46795 2.4411258 -1.5613887 4.5693282 4.315438 -185.46795 0 1224800 -185.46801 -185.46801 0.4484419 0.78618189 0.31078128 0.24836252 -185.46801 0 1224900 -185.46802 -185.46802 0.17558517 0.21230172 -0.10797319 0.42242699 -185.46802 0 1225000 -185.46802 -185.46802 0.13284288 0.12981531 -0.13185152 0.40056486 -185.46802 0 1225100 -185.46802 -185.46802 9.5476663e-05 -0.017729365 0.0054908419 0.012524953 -185.46802 0 1225200 -185.46802 -185.46802 0.030482338 -0.012679574 0.09558601 0.0085405762 -185.46802 0 1225300 -185.46802 -185.46802 -0.0029995191 -0.010936172 -0.013402192 0.015339807 -185.46802 0 1225390 -185.46802 -185.46802 -0.00067989892 -0.0014987104 -0.0012284822 0.00068749584 -185.46802 0 Loop time of 10.0083 on 1 procs for 718 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 = -185.467644625 -185.468017979 -185.468017979 Force two-norm initial, final = 0.28984 9.22777e-06 Force max component initial, final = 0.200445 6.25233e-06 Final line search alpha, max atom move = 1 6.25233e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6843 | 8.6843 | 8.6843 | 0.0 | 86.77 Neigh | 0.39093 | 0.39093 | 0.39093 | 0.0 | 3.91 Comm | 0.15878 | 0.15878 | 0.15878 | 0.0 | 1.59 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0014901 | 0.0014901 | 0.0014901 | 0.0 | 0.01 Other | | 0.7726 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225390 -185.44938 -185.44938 4.3396141 -36.470176 16.46122 33.027798 -185.44938 0 1225400 -185.44951 -185.44951 3.0985938 11.075915 4.8149073 -6.5950411 -185.44951 0 1225500 -185.44958 -185.44958 0.039001358 0.068875418 0.025623162 0.022505494 -185.44958 0 1225600 -185.44958 -185.44958 0.3008704 0.43097462 0.23958824 0.23204836 -185.44958 0 1225700 -185.44958 -185.44958 -0.12322438 -0.29395103 -0.17674599 0.10102388 -185.44958 0 1225800 -185.44958 -185.44958 -0.0073781846 -0.02168694 0.0069593726 -0.0074069863 -185.44958 0 1225900 -185.44958 -185.44958 -0.0045280315 -0.010943886 0.0070952268 -0.0097354356 -185.44958 0 1226000 -185.44958 -185.44958 -0.00056679269 -0.022660889 0.0029122026 0.018048309 -185.44958 0 1226100 -185.44958 -185.44958 -0.0049975631 -0.0054899594 -0.00023723186 -0.0092654981 -185.44958 0 1226200 -185.44958 -185.44958 2.943913e-05 -0.00029222484 0.00012616778 0.00025437445 -185.44958 0 1226300 -185.44958 -185.44958 1.0320889e-07 4.0396411e-07 1.5640839e-06 -1.6584213e-06 -185.44958 0 1226400 -185.44958 -185.44958 1.9823521e-08 1.2318032e-08 2.8335158e-08 1.8817375e-08 -185.44958 0 1226500 -185.44958 -185.44958 1.0345739e-09 1.8849765e-09 -5.2692186e-10 1.745667e-09 -185.44958 0 1226567 -185.44958 -185.44958 -1.8257408e-09 -1.6774335e-09 -3.4263814e-09 -3.7340763e-10 -185.44958 0 Loop time of 15.9065 on 1 procs for 1177 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 = -185.449383633 -185.449577651 -185.449577651 Force two-norm initial, final = 0.217933 1.704e-11 Force max component initial, final = 0.152112 1.42908e-11 Final line search alpha, max atom move = 1 1.42908e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.242 | 14.242 | 14.242 | 0.0 | 89.53 Neigh | 0.19849 | 0.19849 | 0.19849 | 0.0 | 1.25 Comm | 0.3906 | 0.3906 | 0.3906 | 0.0 | 2.46 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.02283 | 0.02283 | 0.02283 | 0.0 | 0.14 Other | | 1.053 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 1226567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226567 -185.43876 -185.43876 5.5908053 -14.87343 10.445169 21.200677 -185.43876 0 1226600 -185.43883 -185.43883 -0.27881884 -0.38107121 -0.51751638 0.062131074 -185.43883 0 1226700 -185.43883 -185.43883 0.42640589 0.76004999 0.17182371 0.34734399 -185.43883 0 1226800 -185.43883 -185.43883 -0.069082982 -0.093990972 -0.16978253 0.056524557 -185.43883 0 1226900 -185.43884 -185.43884 -0.10486971 -0.087453206 -0.16813463 -0.059021286 -185.43884 0 1227000 -185.43884 -185.43884 -0.027601644 0.023183691 0.039752794 -0.14574142 -185.43884 0 1227100 -185.43884 -185.43884 0.027070631 -0.0016461988 0.0010679411 0.081790151 -185.43884 0 1227200 -185.43884 -185.43884 -0.0051053215 0.00022850743 0.0010220257 -0.016566498 -185.43884 0 1227283 -185.43884 -185.43884 0.00030682561 0.0011120891 0.0015816163 -0.0017732286 -185.43884 0 Loop time of 9.75393 on 1 procs for 716 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 = -185.438761648 -185.43883536 -185.43883536 Force two-norm initial, final = 0.117646 1.42009e-05 Force max component initial, final = 0.088432 7.39626e-06 Final line search alpha, max atom move = 1 7.39626e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6287 | 8.6287 | 8.6287 | 0.0 | 88.46 Neigh | 0.10211 | 0.10211 | 0.10211 | 0.0 | 1.05 Comm | 0.22742 | 0.22742 | 0.22742 | 0.0 | 2.33 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.043869 | 0.043869 | 0.043869 | 0.0 | 0.45 Other | | 0.7515 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227283 -185.43605 -185.43605 2.8433533 -0.33014715 1.4185423 7.4416649 -185.43605 0 1227300 -185.43607 -185.43607 -0.11505375 0.36300302 -2.0837568 1.3755926 -185.43607 0 1227400 -185.43607 -185.43607 -0.5672491 -0.30838264 -0.84299214 -0.55037253 -185.43607 0 1227500 -185.43607 -185.43607 0.078318124 0.18468638 -0.088816202 0.13908419 -185.43607 0 1227600 -185.43607 -185.43607 0.040269977 0.044063697 0.015934784 0.060811448 -185.43607 0 1227700 -185.43607 -185.43607 -0.0034069604 -0.0048368681 -0.0031233745 -0.0022606386 -185.43607 0 1227800 -185.43607 -185.43607 0.00037936742 0.00019419443 0.00045896747 0.00048494037 -185.43607 0 1227900 -185.43607 -185.43607 -7.1978796e-05 -5.1245455e-05 -4.3073831e-06 -0.00016038355 -185.43607 0 1227935 -185.43607 -185.43607 -7.1145979e-05 -0.00014469934 -6.7064909e-05 -1.673685e-06 -185.43607 0 Loop time of 8.71955 on 1 procs for 652 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 = -185.436052336 -185.43607469 -185.43607469 Force two-norm initial, final = 0.0325247 6.83277e-07 Force max component initial, final = 0.0310421 6.03615e-07 Final line search alpha, max atom move = 1 6.03615e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7798 | 7.7798 | 7.7798 | 0.0 | 89.22 Neigh | 0.034833 | 0.034833 | 0.034833 | 0.0 | 0.40 Comm | 0.3547 | 0.3547 | 0.3547 | 0.0 | 4.07 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.02 Other | | 0.5486 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 1227935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227935 -185.44113 -185.44113 -1.7711107 -0.86396637 -6.5518833 2.1025177 -185.44113 0 1228000 -185.44115 -185.44115 0.067997742 0.056830826 0.09167181 0.055490589 -185.44115 0 1228100 -185.44115 -185.44115 0.038946538 -0.13134989 0.10154366 0.14664584 -185.44115 0 1228200 -185.44115 -185.44115 -0.037672693 -0.048808881 0.0018486844 -0.066057882 -185.44115 0 1228300 -185.44115 -185.44115 -0.06593498 -0.065722886 -0.11659972 -0.015482334 -185.44115 0 1228400 -185.44115 -185.44115 -0.02167661 -0.071785975 0.023033951 -0.016277807 -185.44115 0 1228500 -185.44115 -185.44115 0.0066099708 0.0014636278 0.01119125 0.007175035 -185.44115 0 1228600 -185.44115 -185.44115 0.0019106138 0.00046606526 0.0032548435 0.0020109325 -185.44115 0 1228700 -185.44115 -185.44115 -2.4851972e-09 2.7520867e-06 -2.9820439e-06 2.2250167e-07 -185.44115 0 1228800 -185.44115 -185.44115 -5.9835022e-07 -6.9578166e-07 -1.1454396e-06 4.6170599e-08 -185.44115 0 1228900 -185.44115 -185.44115 -4.3169698e-07 -7.5664832e-07 -5.9590757e-07 5.7464962e-08 -185.44115 0 1229000 -185.44115 -185.44115 -1.2961596e-08 -4.8963325e-08 -4.338419e-09 1.4416957e-08 -185.44115 0 1229065 -185.44115 -185.44115 2.7047913e-09 2.1617757e-09 4.5929053e-09 1.3596928e-09 -185.44115 0 Loop time of 15.0762 on 1 procs for 1130 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 = -185.441132569 -185.441150959 -185.441150959 Force two-norm initial, final = 0.0299026 2.31545e-11 Force max component initial, final = 0.0273312 1.91596e-11 Final line search alpha, max atom move = 1 1.91596e-11 Iterations, force evaluations = 1130 2259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.432 | 13.432 | 13.432 | 0.0 | 89.10 Neigh | 0.12424 | 0.12424 | 0.12424 | 0.0 | 0.82 Comm | 0.4129 | 0.4129 | 0.4129 | 0.0 | 2.74 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.043292 | 0.043292 | 0.043292 | 0.0 | 0.29 Other | | 1.063 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229065 -185.45444 -185.45444 -12.851534 10.404906 -12.893784 -36.065725 -185.45444 0 1229100 -185.45456 -185.45456 -0.95191552 -3.5617283 -2.5606042 3.266586 -185.45456 0 1229200 -185.45459 -185.45459 -0.25714091 0.33304906 -0.020391917 -1.0840799 -185.45459 0 1229300 -185.45459 -185.45459 0.090742332 0.086607569 -0.15927009 0.34488951 -185.45459 0 1229400 -185.45459 -185.45459 0.12747625 0.11267285 0.11466001 0.1550959 -185.45459 0 1229500 -185.45459 -185.45459 -0.0036092833 -0.011528562 -0.045479775 0.046180488 -185.45459 0 1229600 -185.45459 -185.45459 -2.3970994e-05 -2.2569864e-05 4.0013477e-05 -8.9356596e-05 -185.45459 0 1229692 -185.45459 -185.45459 -5.6611393e-06 6.2339316e-06 -6.4246901e-07 -2.257488e-05 -185.45459 0 Loop time of 8.60403 on 1 procs for 627 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 = -185.454436469 -185.454591993 -185.454591993 Force two-norm initial, final = 0.166766 2.44752e-07 Force max component initial, final = 0.150446 9.41716e-08 Final line search alpha, max atom move = 1 9.41716e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5382 | 7.5382 | 7.5382 | 0.0 | 87.61 Neigh | 0.25072 | 0.25072 | 0.25072 | 0.0 | 2.91 Comm | 0.22518 | 0.22518 | 0.22518 | 0.0 | 2.62 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.02 Other | | 0.5884 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1229692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229692 -185.4745 -185.4745 -2.8461246 38.015064 -18.332945 -28.220493 -185.4745 0 1229700 -185.47463 -185.47463 -0.30735355 -3.4482098 0.73220156 1.7939476 -185.47463 0 1229800 -185.47469 -185.47469 -0.66194615 -0.18482547 -0.61887652 -1.1821365 -185.47469 0 1229900 -185.47469 -185.47469 0.027417034 0.032934169 -0.064064685 0.11338162 -185.47469 0 1230000 -185.47469 -185.47469 0.00063234135 0.0038402339 -0.010059852 0.008116642 -185.47469 0 1230086 -185.47469 -185.47469 1.1614164e-06 2.8567188e-05 -1.1150986e-05 -1.3931953e-05 -185.47469 0 Loop time of 5.68281 on 1 procs for 394 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.474496563 -185.474691592 -185.474691592 Force two-norm initial, final = 0.213476 2.36527e-06 Force max component initial, final = 0.158559 5.01753e-07 Final line search alpha, max atom move = 0.5 2.50877e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8311 | 4.8311 | 4.8311 | 0.0 | 85.01 Neigh | 0.47378 | 0.47378 | 0.47378 | 0.0 | 8.34 Comm | 0.14099 | 0.14099 | 0.14099 | 0.0 | 2.48 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.02 Other | | 0.2357 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1230086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230086 -185.50056 -185.50056 -5.0724873 42.067705 -27.204714 -30.080453 -185.50056 0 1230100 -185.5008 -185.5008 0.5776777 1.1023817 0.81114379 -0.18049235 -185.5008 0 1230200 -185.50085 -185.50085 -0.10191543 -0.18748955 -0.063866977 -0.054389773 -185.50085 0 1230300 -185.50085 -185.50085 0.058624172 0.055533584 0.066336464 0.05400247 -185.50085 0 1230400 -185.50085 -185.50085 -0.013329294 -0.010162969 -0.021718546 -0.0081063688 -185.50085 0 1230500 -185.50085 -185.50085 -0.001351231 -0.00060737403 -0.0012330278 -0.002213291 -185.50085 0 1230600 -185.50085 -185.50085 5.6181291e-05 -5.9606982e-05 0.00022144393 6.7069268e-06 -185.50085 0 1230686 -185.50085 -185.50085 -1.4239249e-07 -2.7502605e-06 5.3737881e-06 -3.0507051e-06 -185.50085 0 Loop time of 8.36704 on 1 procs for 600 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.500560273 -185.500848454 -185.500848454 Force two-norm initial, final = 0.246079 2.92679e-08 Force max component initial, final = 0.175454 2.24155e-08 Final line search alpha, max atom move = 1 2.24155e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0713 | 7.0713 | 7.0713 | 0.0 | 84.51 Neigh | 0.36523 | 0.36523 | 0.36523 | 0.0 | 4.37 Comm | 0.33902 | 0.33902 | 0.33902 | 0.0 | 4.05 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.01 Other | | 0.5901 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 84 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230686 -185.52964 -185.52964 -10.072488 49.807978 -31.458965 -48.566477 -185.52964 0 1230700 -185.53 -185.53 0.79649032 1.5847516 0.91238468 -0.10766528 -185.53 0 1230800 -185.53007 -185.53007 -1.1971418 -0.67251705 -0.38877439 -2.5301339 -185.53007 0 1230900 -185.53008 -185.53008 -1.5322104 -0.83612015 -1.0595559 -2.7009551 -185.53008 0 1231000 -185.53009 -185.53009 0.098239907 0.35481363 0.2583853 -0.31847921 -185.53009 0 1231100 -185.53009 -185.53009 -0.22492001 -0.070783822 -0.34965828 -0.25431794 -185.53009 0 1231200 -185.53009 -185.53009 0.0047155245 0.012393295 0.016109373 -0.014356094 -185.53009 0 1231300 -185.53009 -185.53009 -1.08955e-05 0.00050349435 0.00090568911 -0.00144187 -185.53009 0 1231400 -185.53009 -185.53009 -6.0395265e-06 0.00023618332 -0.00022885733 -2.5444568e-05 -185.53009 0 1231500 -185.53009 -185.53009 7.0787509e-09 2.1779711e-08 -4.3849288e-08 4.3305829e-08 -185.53009 0 1231600 -185.53009 -185.53009 -3.2758879e-09 -5.4123174e-09 -2.1338654e-09 -2.281481e-09 -185.53009 0 1231700 -185.53009 -185.53009 -3.0112197e-09 -2.3075147e-09 3.2816162e-09 -1.000776e-08 -185.53009 0 1231790 -185.53009 -185.53009 -3.9421628e-10 -3.3876963e-10 -1.7449729e-10 -6.6938192e-10 -185.53009 0 Loop time of 15.8298 on 1 procs for 1104 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 = -185.52964282 -185.530085576 -185.530085576 Force two-norm initial, final = 0.32079 4.02715e-12 Force max component initial, final = 0.207727 2.79198e-12 Final line search alpha, max atom move = 1 2.79198e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.386 | 13.386 | 13.386 | 0.0 | 84.56 Neigh | 1.0548 | 1.0548 | 1.0548 | 0.0 | 6.66 Comm | 0.44645 | 0.44645 | 0.44645 | 0.0 | 2.82 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0022764 | 0.0022764 | 0.0022764 | 0.0 | 0.01 Other | | 0.94 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 236 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 : 1231790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231790 -185.55872 -185.55872 -3.7382966 59.548459 -35.986212 -34.777138 -185.55872 0 1231800 -185.55904 -185.55904 -3.9993734 15.539764 -14.118215 -13.419669 -185.55904 0 1231900 -185.5591 -185.5591 2.005193 2.3002761 1.5871288 2.1281741 -185.5591 0 1232000 -185.55911 -185.55911 -0.060791068 0.011687203 -0.0076423907 -0.18641802 -185.55911 0 1232100 -185.55912 -185.55912 0.015027473 -0.055633016 0.082172724 0.018542711 -185.55912 0 1232200 -185.55912 -185.55912 -0.00015365627 -0.0013991962 -0.00012487763 0.001063105 -185.55912 0 1232300 -185.55912 -185.55912 -6.4303397e-06 5.3773522e-06 -1.720215e-05 -7.4662216e-06 -185.55912 0 1232309 -185.55912 -185.55912 -9.9904849e-09 1.3100941e-07 7.0640035e-08 -2.316209e-07 -185.55912 0 Loop time of 7.74938 on 1 procs for 519 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.558717954 -185.559115046 -185.559115046 Force two-norm initial, final = 0.326604 7.07036e-09 Force max component initial, final = 0.248327 1.35569e-09 Final line search alpha, max atom move = 0.5 6.77844e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0631 | 6.0631 | 6.0631 | 0.0 | 78.24 Neigh | 0.97769 | 0.97769 | 0.97769 | 0.0 | 12.62 Comm | 0.23876 | 0.23876 | 0.23876 | 0.0 | 3.08 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.01 Other | | 0.4684 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 160 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 : 1232309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232309 -185.58435 -185.58435 -8.5500796 57.533 -39.936359 -43.24688 -185.58435 0 1232400 -185.58474 -185.58474 -0.14533722 -0.32285408 0.23245991 -0.34561751 -185.58474 0 1232500 -185.58475 -185.58475 0.17542347 0.24752041 0.25136911 0.027380891 -185.58475 0 1232600 -185.58475 -185.58475 0.14514391 0.16332625 0.18972815 0.082377338 -185.58475 0 1232700 -185.58475 -185.58475 0.12564564 0.021453654 0.093461335 0.26202192 -185.58475 0 1232800 -185.58475 -185.58475 -0.00013928432 0.0020192915 -0.0044232164 0.001986072 -185.58475 0 1232842 -185.58475 -185.58475 -6.5703271e-05 0.00030675271 -0.00058511919 8.1256669e-05 -185.58475 0 Loop time of 7.44235 on 1 procs for 533 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 = -185.584354286 -185.584747289 -185.584747289 Force two-norm initial, final = 0.345021 4.62221e-06 Force max component initial, final = 0.239913 2.4404e-06 Final line search alpha, max atom move = 1 2.4404e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2104 | 6.2104 | 6.2104 | 0.0 | 83.45 Neigh | 0.46381 | 0.46381 | 0.46381 | 0.0 | 6.23 Comm | 0.21371 | 0.21371 | 0.21371 | 0.0 | 2.87 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.02 Other | | 0.5531 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232842 -185.60287 -185.60287 -5.9760691 55.66836 -42.232678 -31.363889 -185.60287 0 1232900 -185.6031 -185.6031 -1.2454406 -1.3346851 -1.8607454 -0.54089118 -185.6031 0 1233000 -185.60311 -185.60311 0.016317501 0.010519775 0.040737375 -0.0023046462 -185.60311 0 1233100 -185.60311 -185.60311 -0.012767989 -0.02783363 -0.063851293 0.053380957 -185.60311 0 1233200 -185.60311 -185.60311 -1.1673355e-05 -0.00019904711 8.3384733e-05 8.0642309e-05 -185.60311 0 1233300 -185.60311 -185.60311 -5.0906171e-05 -0.00010043136 3.1251799e-06 -5.5412334e-05 -185.60311 0 1233338 -185.60311 -185.60311 2.1340631e-06 3.8643723e-07 4.2032404e-06 1.8125116e-06 -185.60311 0 Loop time of 6.88517 on 1 procs for 496 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 = -185.602866838 -185.603112285 -185.603112285 Force two-norm initial, final = 0.320409 1.92059e-08 Force max component initial, final = 0.23212 1.75302e-08 Final line search alpha, max atom move = 1 1.75302e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2211 | 6.2211 | 6.2211 | 0.0 | 90.36 Neigh | 0.22156 | 0.22156 | 0.22156 | 0.0 | 3.22 Comm | 0.15392 | 0.15392 | 0.15392 | 0.0 | 2.24 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0016646 | 0.0016646 | 0.0016646 | 0.0 | 0.02 Other | | 0.2867 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22537 ave 22537 max 22537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22537 Ave neighs/atom = 194.284 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 : 1233338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233338 -185.61056 -185.61056 -2.2694599 49.539875 -42.888628 -13.459627 -185.61056 0 1233400 -185.61066 -185.61066 -0.096978139 -0.051559263 -0.12790135 -0.11147381 -185.61066 0 1233500 -185.61066 -185.61066 -0.060006904 -0.060098635 -0.093538421 -0.026383655 -185.61066 0 1233600 -185.61066 -185.61066 -0.00060117876 0.0076506483 0.0034206477 -0.012874832 -185.61066 0 1233700 -185.61066 -185.61066 -0.0019691805 -0.00080308773 -0.0015343785 -0.0035700752 -185.61066 0 1233800 -185.61066 -185.61066 -0.0022109704 -0.00028664454 0.00064853045 -0.0069947971 -185.61066 0 1233900 -185.61066 -185.61066 -0.00052196018 0.00053322767 0.00079792031 -0.0028970285 -185.61066 0 1234000 -185.61066 -185.61066 6.8783787e-06 0.00055092425 0.00049489037 -0.0010251795 -185.61066 0 1234100 -185.61066 -185.61066 3.0974099e-05 3.6708613e-05 2.6923205e-05 2.929048e-05 -185.61066 0 1234166 -185.61066 -185.61066 8.747438e-09 -1.2985039e-09 7.4662554e-09 2.0074562e-08 -185.61066 0 Loop time of 11.0253 on 1 procs for 828 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.610564113 -185.61066274 -185.61066274 Force two-norm initial, final = 0.279182 2.88468e-10 Force max component initial, final = 0.206555 8.37036e-11 Final line search alpha, max atom move = 0.5 4.18518e-11 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8829 | 9.8829 | 9.8829 | 0.0 | 89.64 Neigh | 0.081042 | 0.081042 | 0.081042 | 0.0 | 0.74 Comm | 0.20046 | 0.20046 | 0.20046 | 0.0 | 1.82 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 0.02 Other | | 0.8589 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 1234166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234166 -185.60469 -185.60469 -3.8772768 36.719993 -43.661963 -4.6898602 -185.60469 0 1234200 -185.60475 -185.60475 -0.39656454 -0.96960853 0.37496772 -0.59505282 -185.60475 0 1234300 -185.60476 -185.60476 0.18929725 -0.15832486 0.23059678 0.49561982 -185.60476 0 1234400 -185.60477 -185.60477 -0.64398104 0.03219469 -1.0112427 -0.95289513 -185.60477 0 1234500 -185.60477 -185.60477 0.17043056 0.23265052 0.13871993 0.13992124 -185.60477 0 1234600 -185.60477 -185.60477 0.0073804438 0.021634885 -0.029816758 0.030323204 -185.60477 0 1234700 -185.60477 -185.60477 0.12385587 0.021731161 0.16889083 0.18094562 -185.60477 0 1234800 -185.60477 -185.60477 -0.0031458416 -0.015800498 0.010141085 -0.0037781119 -185.60477 0 1234900 -185.60477 -185.60477 -0.00016826001 -0.00016566644 -0.00017705949 -0.00016205409 -185.60477 0 1234952 -185.60477 -185.60477 6.7235064e-08 2.1200022e-07 -5.0672473e-07 4.964297e-07 -185.60477 0 Loop time of 10.6422 on 1 procs for 786 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.604694285 -185.604768274 -185.604768274 Force two-norm initial, final = 0.238802 1.5191e-08 Force max component initial, final = 0.182044 3.41545e-09 Final line search alpha, max atom move = 0.5 1.70772e-09 Iterations, force evaluations = 786 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3487 | 9.3487 | 9.3487 | 0.0 | 87.85 Neigh | 0.27924 | 0.27924 | 0.27924 | 0.0 | 2.62 Comm | 0.30622 | 0.30622 | 0.30622 | 0.0 | 2.88 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.02 Other | | 0.7061 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 1234952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234952 -185.58317 -185.58317 1.3337954 23.419492 -41.204825 21.78672 -185.58317 0 1235000 -185.58338 -185.58338 -1.4493528 -2.2873067 -0.50971109 -1.5510405 -185.58338 0 1235100 -185.5834 -185.5834 -0.24430235 0.46230123 -0.016085443 -1.1791228 -185.5834 0 1235200 -185.5834 -185.5834 0.07284619 0.21399428 1.0122771 -1.0077328 -185.5834 0 1235300 -185.5834 -185.5834 0.11307446 0.18680316 -0.069714094 0.22213432 -185.5834 0 1235400 -185.5834 -185.5834 -0.0014445628 -0.035239916 0.05696971 -0.026063482 -185.5834 0 1235500 -185.5834 -185.5834 -0.0009969765 -0.00020915191 -0.0018856351 -0.00089614248 -185.5834 0 1235600 -185.5834 -185.5834 -0.00011904343 0.00052485981 -0.00074851683 -0.00013347328 -185.5834 0 1235682 -185.5834 -185.5834 -2.3962897e-07 -1.626161e-06 4.9106117e-07 4.1621297e-07 -185.5834 0 Loop time of 9.96135 on 1 procs for 730 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 = -185.583171357 -185.583397669 -185.583397669 Force two-norm initial, final = 0.219404 1.2088e-08 Force max component initial, final = 0.171785 6.77872e-09 Final line search alpha, max atom move = 1 6.77872e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5087 | 8.5087 | 8.5087 | 0.0 | 85.42 Neigh | 0.38419 | 0.38419 | 0.38419 | 0.0 | 3.86 Comm | 0.40736 | 0.40736 | 0.40736 | 0.0 | 4.09 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.02 Other | | 0.6593 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235682 -185.54592 -185.54592 6.5907136 9.6399939 -38.915129 49.047276 -185.54592 0 1235700 -185.54648 -185.54648 5.7022582 -4.3924254 14.662709 6.8364907 -185.54648 0 1235800 -185.54665 -185.54665 2.4484536 0.030724834 1.7990522 5.5155837 -185.54665 0 1235900 -185.54666 -185.54666 0.82535135 -0.22381832 -0.14489371 2.8447661 -185.54666 0 1236000 -185.54667 -185.54667 0.54341382 0.087154899 -0.20366921 1.7467558 -185.54667 0 1236100 -185.54668 -185.54668 -0.063427027 -0.042256216 -0.074412183 -0.073612681 -185.54668 0 1236200 -185.54668 -185.54668 0.0269808 0.029283685 0.035123458 0.016535256 -185.54668 0 1236300 -185.54668 -185.54668 0.10225666 0.057582901 0.097610052 0.15157704 -185.54668 0 1236400 -185.54668 -185.54668 -0.039753801 -0.029776539 -0.029487452 -0.059997413 -185.54668 0 1236500 -185.54668 -185.54668 4.9145353e-06 6.7762505e-06 1.1494881e-05 -3.5275255e-06 -185.54668 0 1236600 -185.54668 -185.54668 3.7491225e-07 2.5422895e-07 6.411836e-07 2.293242e-07 -185.54668 0 1236700 -185.54668 -185.54668 8.013647e-09 -2.8794568e-07 2.609982e-07 5.0988419e-08 -185.54668 0 1236800 -185.54668 -185.54668 -3.3758636e-09 -2.4339932e-09 -5.9863185e-09 -1.7072792e-09 -185.54668 0 1236841 -185.54668 -185.54668 -2.0283218e-09 -4.7085966e-09 -2.8215593e-09 1.4451903e-09 -185.54668 0 Loop time of 17.4554 on 1 procs for 1159 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 = -185.545924502 -185.546679024 -185.546679024 Force two-norm initial, final = 0.26899 5.33965e-11 Force max component initial, final = 0.204487 1.96333e-11 Final line search alpha, max atom move = 1 1.96333e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.163 | 14.163 | 14.163 | 0.0 | 81.14 Neigh | 1.7444 | 1.7444 | 1.7444 | 0.0 | 9.99 Comm | 0.51291 | 0.51291 | 0.51291 | 0.0 | 2.94 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.02285 | 0.02285 | 0.02285 | 0.0 | 0.13 Other | | 1.012 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 419 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236841 -185.49484 -185.49484 19.523823 0.2493415 -30.950092 89.272218 -185.49484 0 1236900 -185.4961 -185.4961 -3.6002203 -5.253255 -7.3774277 1.8300219 -185.4961 0 1237000 -185.49614 -185.49614 -1.7500767 -3.1433758 -3.7276841 1.6208298 -185.49614 0 1237100 -185.49618 -185.49618 -1.0417959 -2.0384995 -1.8672991 0.78041068 -185.49618 0 1237200 -185.49619 -185.49619 0.033189955 0.389925 0.55401733 -0.84437247 -185.49619 0 1237300 -185.49619 -185.49619 0.062300283 -0.0086142674 0.058707465 0.13680765 -185.49619 0 1237400 -185.49619 -185.49619 -0.0006126234 0.0020572031 -0.00056995544 -0.0033251179 -185.49619 0 1237500 -185.49619 -185.49619 -0.0024676861 -0.002642335 -0.0068908616 0.0021301383 -185.49619 0 1237600 -185.49619 -185.49619 -0.00016211495 -0.0010707055 0.00049102008 9.3340547e-05 -185.49619 0 1237700 -185.49619 -185.49619 -1.6411734e-07 9.1890212e-07 -6.1352505e-07 -7.9772911e-07 -185.49619 0 1237800 -185.49619 -185.49619 -1.1587427e-09 -2.4650315e-09 4.4918526e-09 -5.5030492e-09 -185.49619 0 1237807 -185.49619 -185.49619 4.2156997e-09 3.3558245e-09 4.9215743e-09 4.3697004e-09 -185.49619 0 Loop time of 14.9048 on 1 procs for 966 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 = -185.494844913 -185.496186986 -185.496186986 Force two-norm initial, final = 0.400645 5.54948e-11 Force max component initial, final = 0.372245 2.05282e-11 Final line search alpha, max atom move = 1 2.05282e-11 Iterations, force evaluations = 966 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.82 | 11.82 | 11.82 | 0.0 | 79.31 Neigh | 1.4503 | 1.4503 | 1.4503 | 0.0 | 9.73 Comm | 0.51965 | 0.51965 | 0.51965 | 0.0 | 3.49 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.042826 | 0.042826 | 0.042826 | 0.0 | 0.29 Other | | 1.071 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 417 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237807 -185.43291 -185.43291 25.419195 -20.239328 -27.12865 123.62556 -185.43291 0 1237900 -185.43495 -185.43495 -5.0815362 -4.7752782 -8.9375601 -1.5317703 -185.43495 0 1238000 -185.43501 -185.43501 -1.9082708 -3.9066265 -3.7500488 1.9318629 -185.43501 0 1238100 -185.43507 -185.43507 -1.3966244 -2.740661 -2.3873827 0.93817038 -185.43507 0 1238200 -185.43508 -185.43508 0.19825629 0.26332865 0.20987777 0.12156245 -185.43508 0 1238300 -185.43509 -185.43509 0.01005226 0.031904164 0.03986441 -0.041611795 -185.43509 0 1238400 -185.43509 -185.43509 0.027237711 0.15375788 -0.0039966939 -0.068048054 -185.43509 0 1238500 -185.43509 -185.43509 1.2258812e-05 0.0029347964 0.0012282476 -0.0041262675 -185.43509 0 1238600 -185.43509 -185.43509 -8.6193041e-05 -0.00093533696 -0.00065602306 0.0013327809 -185.43509 0 1238700 -185.43509 -185.43509 -6.4607359e-06 -7.2729801e-06 1.7550786e-05 -2.9660014e-05 -185.43509 0 1238720 -185.43509 -185.43509 -7.7397809e-07 -2.5800381e-08 7.6705084e-07 -3.0631847e-06 -185.43509 0 Loop time of 14.6674 on 1 procs for 913 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 = -185.432908972 -185.435085979 -185.435085979 Force two-norm initial, final = 0.542077 1.57248e-08 Force max component initial, final = 0.51558 1.27718e-08 Final line search alpha, max atom move = 1 1.27718e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.092 | 11.092 | 11.092 | 0.0 | 75.62 Neigh | 2.4512 | 2.4512 | 2.4512 | 0.0 | 16.71 Comm | 0.40188 | 0.40188 | 0.40188 | 0.0 | 2.74 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0020301 | 0.0020301 | 0.0020301 | 0.0 | 0.01 Other | | 0.7202 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 501 Dangerous builds = 393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238720 -185.36399 -185.36399 26.241893 -31.868433 -19.370432 129.96454 -185.36399 0 1238800 -185.36669 -185.36669 -5.8266494 -8.1265864 -11.8307 2.4773379 -185.36669 0 1238900 -185.36677 -185.36677 0.12739375 0.050768688 0.063270983 0.26814159 -185.36677 0 1239000 -185.36677 -185.36677 -0.30079171 -0.13514186 -0.5941665 -0.17306677 -185.36677 0 1239100 -185.36677 -185.36677 -0.019029239 0.081101296 -0.035430236 -0.10275878 -185.36677 0 1239200 -185.36677 -185.36677 -0.00084245856 0.00043214312 -0.00088845059 -0.0020710682 -185.36677 0 1239300 -185.36677 -185.36677 -0.00020019757 -0.00037910455 -7.2181735e-05 -0.00014930642 -185.36677 0 1239400 -185.36677 -185.36677 -2.1940333e-05 -1.3478751e-05 -1.324416e-05 -3.9098088e-05 -185.36677 0 1239500 -185.36677 -185.36677 -2.8029683e-07 5.500388e-07 -5.7145204e-07 -8.1947725e-07 -185.36677 0 1239581 -185.36677 -185.36677 3.2515915e-10 -3.002668e-09 3.4113456e-09 5.6679991e-10 -185.36677 0 Loop time of 12.0659 on 1 procs for 861 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 = -185.363992067 -185.366772055 -185.366772055 Force two-norm initial, final = 0.57286 2.43035e-11 Force max component initial, final = 0.54214 1.42349e-11 Final line search alpha, max atom move = 1 1.42349e-11 Iterations, force evaluations = 861 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 85.65 Neigh | 0.55841 | 0.55841 | 0.55841 | 0.0 | 4.63 Comm | 0.36645 | 0.36645 | 0.36645 | 0.0 | 3.04 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 0.02 Other | | 0.8043 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 144 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239581 -185.29255 -185.29255 25.416101 -40.926656 -15.606507 132.78147 -185.29255 0 1239600 -185.29488 -185.29488 -5.0303132 -10.038488 2.3741811 -7.426633 -185.29488 0 1239700 -185.29523 -185.29523 2.604772 4.6200353 4.4928658 -1.2985851 -185.29523 0 1239800 -185.2953 -185.2953 1.7203364 2.4039082 2.5191232 0.23797766 -185.2953 0 1239900 -185.29531 -185.29531 0.88353031 1.2902772 1.3464825 0.013831258 -185.29531 0 1240000 -185.29531 -185.29531 0.38829733 0.2133779 0.57881766 0.37269643 -185.29531 0 1240100 -185.29531 -185.29531 -0.080108708 -0.004416062 -0.17579742 -0.060112642 -185.29531 0 1240200 -185.29531 -185.29531 -0.019853394 0.012306579 -0.011251092 -0.060615669 -185.29531 0 1240300 -185.29531 -185.29531 0.0011372971 -0.0010835323 -0.0015937277 0.0060891515 -185.29531 0 1240400 -185.29531 -185.29531 -0.00356879 -0.0094443311 -0.022784693 0.021522654 -185.29531 0 1240500 -185.29531 -185.29531 0.011709064 0.043929076 0.00033784697 -0.0091397302 -185.29531 0 1240600 -185.29531 -185.29531 -0.0012524986 0.016666733 -0.020084478 -0.00033975064 -185.29531 0 1240700 -185.29531 -185.29531 0.012029435 0.0037523976 0.016324233 0.016011675 -185.29531 0 1240800 -185.29531 -185.29531 -0.00051541096 0.001366865 -0.0090878655 0.0061747677 -185.29531 0 1240900 -185.29531 -185.29531 -0.011515724 -0.0072053039 -0.0074302995 -0.019911568 -185.29531 0 1241000 -185.29531 -185.29531 0.0014509217 -0.0038034866 -0.0041368412 0.012293093 -185.29531 0 1241100 -185.29531 -185.29531 -7.3389303e-06 5.333013e-05 -0.00010654372 3.1196797e-05 -185.29531 0 1241200 -185.29531 -185.29531 -2.4408618e-08 2.1736043e-08 -3.9806504e-08 -5.5155394e-08 -185.29531 0 1241273 -185.29531 -185.29531 2.2956182e-07 2.856975e-07 1.6066516e-07 2.423228e-07 -185.29531 0 Loop time of 24.6217 on 1 procs for 1692 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 = -185.292554864 -185.295312575 -185.295312575 Force two-norm initial, final = 0.592883 1.88392e-09 Force max component initial, final = 0.554064 1.19275e-09 Final line search alpha, max atom move = 1 1.19275e-09 Iterations, force evaluations = 1692 3384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.224 | 20.224 | 20.224 | 0.0 | 82.14 Neigh | 1.9669 | 1.9669 | 1.9669 | 0.0 | 7.99 Comm | 0.90595 | 0.90595 | 0.90595 | 0.0 | 3.68 Output | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.00 Modify | 0.023867 | 0.023867 | 0.023867 | 0.0 | 0.10 Other | | 1.501 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 466 Dangerous builds = 401 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241273 -185.22163 -185.22163 29.451903 -38.150139 -8.7874228 135.29327 -185.22163 0 1241300 -185.22407 -185.22407 -2.7996095 3.5475958 -12.077264 0.13083961 -185.22407 0 1241400 -185.22426 -185.22426 -1.8117855 -3.8722789 -2.209911 0.64683327 -185.22426 0 1241500 -185.2243 -185.2243 -1.6847722 -2.9021869 -3.8257266 1.673597 -185.2243 0 1241600 -185.22433 -185.22433 -0.57269869 -1.233608 -1.0137296 0.52924151 -185.22433 0 1241700 -185.22433 -185.22433 0.018881473 0.061938492 0.096534374 -0.10182845 -185.22433 0 1241800 -185.22433 -185.22433 -0.078263466 0.010693247 -0.029628236 -0.21585541 -185.22433 0 1241900 -185.22433 -185.22433 -0.048262693 -0.14933184 -0.15450867 0.15905244 -185.22433 0 1242000 -185.22434 -185.22434 0.02617736 -0.14113083 0.067701153 0.15196175 -185.22434 0 1242100 -185.22434 -185.22434 0.0066266776 0.0064112482 0.0067520217 0.0067167629 -185.22434 0 1242200 -185.22434 -185.22434 0.0013641324 0.002341661 -0.0035672999 0.0053180362 -185.22434 0 1242300 -185.22434 -185.22434 1.1565277e-05 -0.00014916027 -1.6104031e-05 0.00019996013 -185.22434 0 1242400 -185.22434 -185.22434 -7.6725057e-06 -1.5415651e-05 2.0940859e-06 -9.6959519e-06 -185.22434 0 1242463 -185.22434 -185.22434 -2.4231001e-06 -1.1799027e-05 3.6997563e-06 8.2997015e-07 -185.22434 0 Loop time of 18.0756 on 1 procs for 1190 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 = -185.221629837 -185.224335388 -185.224335388 Force two-norm initial, final = 0.597402 5.3509e-08 Force max component initial, final = 0.564704 4.92735e-08 Final line search alpha, max atom move = 1 4.92735e-08 Iterations, force evaluations = 1190 2379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.734 | 14.734 | 14.734 | 0.0 | 81.51 Neigh | 1.7873 | 1.7873 | 1.7873 | 0.0 | 9.89 Comm | 0.43288 | 0.43288 | 0.43288 | 0.0 | 2.39 Output | 0.0625 | 0.0625 | 0.0625 | 0.0 | 0.35 Modify | 0.0025349 | 0.0025349 | 0.0025349 | 0.0 | 0.01 Other | | 1.056 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 462 Dangerous builds = 375 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242463 -185.242 -185.242 -1.972534 1.4453584 25.077996 -32.440956 -185.242 0 1242500 -185.24214 -185.24214 -2.0401305 -3.2368497 -0.4123284 -2.4712134 -185.24214 0 1242600 -185.24216 -185.24216 0.19967895 0.26433058 0.28505176 0.049654509 -185.24216 0 1242700 -185.24216 -185.24216 -0.0066824947 0.0027446798 -0.0060705845 -0.01672158 -185.24216 0 1242800 -185.24216 -185.24216 0.0048566428 0.0056607217 0.0023140602 0.0065951466 -185.24216 0 1242818 -185.24216 -185.24216 1.2953632e-06 1.5507865e-05 -7.6920568e-06 -3.9297182e-06 -185.24216 0 Loop time of 5.0902 on 1 procs for 355 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.241996824 -185.24216023 -185.24216023 Force two-norm initial, final = 0.17312 2.70622e-06 Force max component initial, final = 0.135445 6.11866e-07 Final line search alpha, max atom move = 0.5 3.05933e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2807 | 4.2807 | 4.2807 | 0.0 | 84.10 Neigh | 0.34161 | 0.34161 | 0.34161 | 0.0 | 6.71 Comm | 0.13596 | 0.13596 | 0.13596 | 0.0 | 2.67 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.01 Other | | 0.3311 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242818 -185.17384 -185.17384 23.76355 -49.000497 -5.3372438 125.62839 -185.17384 0 1242900 -185.17616 -185.17616 1.8192112 1.7173789 5.0741824 -1.3339275 -185.17616 0 1243000 -185.17623 -185.17623 -10.188917 -14.403861 -13.025403 -3.1374865 -185.17623 0 1243100 -185.17626 -185.17626 2.4898748 2.3215959 1.721796 3.4262323 -185.17626 0 1243200 -185.17626 -185.17626 0.050209739 -0.1043887 0.38510208 -0.13008416 -185.17626 0 1243300 -185.17626 -185.17626 0.030528573 0.094920148 0.044599826 -0.047934255 -185.17626 0 1243400 -185.17626 -185.17626 0.011907986 0.0015138273 0.022873096 0.011337036 -185.17626 0 1243500 -185.17626 -185.17626 0.0022655149 0.006317044 -0.0037421337 0.0042216344 -185.17626 0 1243553 -185.17626 -185.17626 3.5844332e-06 8.9128838e-06 -2.8754092e-06 4.7158251e-06 -185.17626 0 Loop time of 11.3962 on 1 procs for 735 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.173843633 -185.176257869 -185.176257869 Force two-norm initial, final = 0.57184 1.84006e-06 Force max component initial, final = 0.5245 4.30596e-07 Final line search alpha, max atom move = 0.5 2.15298e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7391 | 8.7391 | 8.7391 | 0.0 | 76.68 Neigh | 1.4782 | 1.4782 | 1.4782 | 0.0 | 12.97 Comm | 0.51181 | 0.51181 | 0.51181 | 0.0 | 4.49 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.01 Other | | 0.6653 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 323 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243553 -185.11458 -185.11458 17.421101 -53.273836 -8.4978328 114.03497 -185.11458 0 1243600 -185.11635 -185.11635 -5.3068853 -5.2701364 -6.065753 -4.5847666 -185.11635 0 1243700 -185.11645 -185.11645 -0.14504186 -0.43763115 -0.61405519 0.61656076 -185.11645 0 1243800 -185.11647 -185.11647 0.14128596 0.11383505 0.037618417 0.27240443 -185.11647 0 1243900 -185.11647 -185.11647 -0.086146829 0.00033504405 -0.13777668 -0.12099885 -185.11647 0 1244000 -185.11647 -185.11647 0.0056503738 0.0060816694 0.013218232 -0.0023487802 -185.11647 0 1244100 -185.11647 -185.11647 -0.0075181381 -0.0029551541 -0.013014221 -0.0065850395 -185.11647 0 1244200 -185.11647 -185.11647 -0.00033197554 -0.00060191221 -0.00015443413 -0.00023958028 -185.11647 0 1244300 -185.11647 -185.11647 -3.2548413e-05 -3.7071818e-05 1.1159964e-05 -7.1733385e-05 -185.11647 0 1244360 -185.11647 -185.11647 1.9019663e-06 3.433593e-06 3.2958831e-06 -1.0235773e-06 -185.11647 0 Loop time of 11.4637 on 1 procs for 807 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 = -185.114580132 -185.116465958 -185.116465958 Force two-norm initial, final = 0.534204 2.14358e-08 Force max component initial, final = 0.476238 1.43462e-08 Final line search alpha, max atom move = 1 1.43462e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7043 | 9.7043 | 9.7043 | 0.0 | 84.65 Neigh | 0.60875 | 0.60875 | 0.60875 | 0.0 | 5.31 Comm | 0.38274 | 0.38274 | 0.38274 | 0.0 | 3.34 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0017171 | 0.0017171 | 0.0017171 | 0.0 | 0.01 Other | | 0.7659 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 166 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 : 1244360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244360 -185.06341 -185.06341 18.440765 -48.462768 -2.0872591 105.87232 -185.06341 0 1244400 -185.06478 -185.06478 -1.7955606 -0.48536969 -1.3174787 -3.5838333 -185.06478 0 1244500 -185.06489 -185.06489 0.3319272 0.21731283 0.049332355 0.72913642 -185.06489 0 1244600 -185.0649 -185.0649 -0.0089159126 -0.047538137 -0.047284694 0.068075093 -185.0649 0 1244700 -185.0649 -185.0649 -0.030600968 -0.08573613 -0.095797401 0.089730627 -185.0649 0 1244800 -185.0649 -185.0649 0.0017417602 0.0014666034 -0.0021948249 0.0059535022 -185.0649 0 1244900 -185.0649 -185.0649 0.00022530423 0.00021339709 3.3452241e-05 0.00042906336 -185.0649 0 1245000 -185.0649 -185.0649 1.5076714e-06 4.9969235e-06 -2.4972883e-06 2.0233789e-06 -185.0649 0 1245008 -185.0649 -185.0649 7.0694599e-06 1.3835579e-05 4.4681397e-06 2.9046613e-06 -185.0649 0 Loop time of 9.65341 on 1 procs for 648 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 = -185.063406114 -185.064904645 -185.064904645 Force two-norm initial, final = 0.492736 6.20124e-08 Force max component initial, final = 0.442242 5.78178e-08 Final line search alpha, max atom move = 1 5.78178e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7454 | 7.7454 | 7.7454 | 0.0 | 80.24 Neigh | 1.0765 | 1.0765 | 1.0765 | 0.0 | 11.15 Comm | 0.23113 | 0.23113 | 0.23113 | 0.0 | 2.39 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.01 Other | | 0.5987 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 208 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 : 1245008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245008 -185.02108 -185.02108 7.3002563 -45.494475 -7.1912535 74.586497 -185.02108 0 1245100 -185.02194 -185.02194 -1.0303979 -0.90326408 -1.7869816 -0.40094798 -185.02194 0 1245200 -185.02195 -185.02195 -0.36915908 0.055324458 -0.19101321 -0.97178848 -185.02195 0 1245300 -185.02195 -185.02195 0.055902623 0.13999721 0.051912453 -0.024201793 -185.02195 0 1245400 -185.02195 -185.02195 0.060048954 0.040491311 0.21205499 -0.072399438 -185.02195 0 1245500 -185.02195 -185.02195 0.14774665 0.1235849 0.023712001 0.29594307 -185.02195 0 1245600 -185.02195 -185.02195 0.046300374 0.094082124 0.070492934 -0.025673935 -185.02195 0 1245700 -185.02195 -185.02195 0.018594207 0.040036963 0.041389432 -0.025643775 -185.02195 0 1245800 -185.02195 -185.02195 0.0061457329 0.0030943855 -0.0063732963 0.021716109 -185.02195 0 1245900 -185.02195 -185.02195 0.002297117 0.0020853373 0.014263263 -0.0094572494 -185.02195 0 1246000 -185.02195 -185.02195 -0.0021071659 -0.0024226375 -0.0044895714 0.00059071104 -185.02195 0 1246078 -185.02195 -185.02195 -0.00049888896 -0.000590076 -0.00045087731 -0.00045571358 -185.02195 0 Loop time of 15.0568 on 1 procs for 1070 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 = -185.021081028 -185.021954835 -185.021954835 Force two-norm initial, final = 0.371536 6.35085e-06 Force max component initial, final = 0.311619 2.46604e-06 Final line search alpha, max atom move = 1 2.46604e-06 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.527 | 12.527 | 12.527 | 0.0 | 83.20 Neigh | 0.95061 | 0.95061 | 0.95061 | 0.0 | 6.31 Comm | 0.60675 | 0.60675 | 0.60675 | 0.0 | 4.03 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.023571 | 0.023571 | 0.023571 | 0.0 | 0.16 Other | | 0.9486 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246078 -184.98855 -184.98855 15.877462 -23.762166 6.2096049 65.184946 -184.98855 0 1246100 -184.98908 -184.98908 -6.8795332 -17.941515 -5.1398179 2.4427331 -184.98908 0 1246200 -184.98916 -184.98916 0.25066919 0.057834398 0.53554039 0.15863279 -184.98916 0 1246300 -184.98917 -184.98917 -0.023450794 -0.055839209 -0.015656522 0.0011433504 -184.98917 0 1246400 -184.98917 -184.98917 0.049011516 0.057864178 0.077933751 0.011236619 -184.98917 0 1246500 -184.98917 -184.98917 -0.0041213531 0.025485807 0.014689814 -0.05253968 -184.98917 0 1246582 -184.98917 -184.98917 -2.1844298e-06 -8.850207e-06 4.849714e-05 -4.6200222e-05 -184.98917 0 Loop time of 7.06586 on 1 procs for 504 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 = -184.988551475 -184.989167923 -184.989167923 Force two-norm initial, final = 0.295319 5.48337e-07 Force max component initial, final = 0.272367 2.02668e-07 Final line search alpha, max atom move = 1 2.02668e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0655 | 6.0655 | 6.0655 | 0.0 | 85.84 Neigh | 0.29828 | 0.29828 | 0.29828 | 0.0 | 4.22 Comm | 0.21163 | 0.21163 | 0.21163 | 0.0 | 3.00 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.02 Other | | 0.4891 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246582 -184.96746 -184.96746 -0.48681658 -32.102954 -5.9557367 36.598241 -184.96746 0 1246600 -184.96765 -184.96765 3.0132521 3.8267802 4.6385535 0.57442261 -184.96765 0 1246700 -184.96768 -184.96768 0.67195013 1.2045531 0.52996172 0.28133555 -184.96768 0 1246800 -184.96768 -184.96768 0.11083469 0.084615934 0.043777722 0.20411042 -184.96768 0 1246900 -184.96768 -184.96768 0.051035056 0.0040750021 0.038621321 0.11040884 -184.96768 0 1247000 -184.96768 -184.96768 -0.0012698415 -0.018176226 -0.0024868717 0.016853573 -184.96768 0 1247100 -184.96768 -184.96768 -4.9564339e-05 -1.782245e-05 -5.0739048e-05 -8.013152e-05 -184.96768 0 1247200 -184.96768 -184.96768 -6.813649e-06 -6.7487965e-06 -3.137831e-05 1.768616e-05 -184.96768 0 1247300 -184.96768 -184.96768 -4.7179153e-08 -2.1395749e-07 1.9951118e-07 -1.2709115e-07 -184.96768 0 1247400 -184.96768 -184.96768 2.0504279e-07 4.2009636e-08 5.0390137e-07 6.9217358e-08 -184.96768 0 1247500 -184.96768 -184.96768 2.8764633e-07 5.6326461e-07 2.2693879e-07 7.27356e-08 -184.96768 0 1247600 -184.96768 -184.96768 2.1272081e-08 3.3876833e-08 -6.169328e-09 3.6108736e-08 -184.96768 0 1247700 -184.96768 -184.96768 2.5956698e-10 3.0610186e-09 1.272287e-10 -2.4095463e-09 -184.96768 0 1247800 -184.96768 -184.96768 1.608758e-10 -2.241868e-10 2.5078896e-11 6.817353e-10 -184.96768 0 1247826 -184.96768 -184.96768 2.1626791e-09 6.3378077e-10 2.8787451e-09 2.9755115e-09 -184.96768 0 Loop time of 16.7016 on 1 procs for 1244 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 = -184.967462644 -184.967677096 -184.967677096 Force two-norm initial, final = 0.207263 1.83532e-11 Force max component initial, final = 0.152952 1.24339e-11 Final line search alpha, max atom move = 1 1.24339e-11 Iterations, force evaluations = 1244 2487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.951 | 14.951 | 14.951 | 0.0 | 89.52 Neigh | 0.32665 | 0.32665 | 0.32665 | 0.0 | 1.96 Comm | 0.41103 | 0.41103 | 0.41103 | 0.0 | 2.46 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.018953 | 0.018953 | 0.018953 | 0.0 | 0.11 Other | | 0.994 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 1247826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247826 -184.95761 -184.95761 5.5008241 -7.2981225 -0.19271289 23.993308 -184.95761 0 1247900 -184.95769 -184.95769 -0.84070407 -0.76849211 -0.44274369 -1.3108764 -184.95769 0 1248000 -184.95769 -184.95769 -0.012017907 -0.01744314 -0.019183837 0.00057325716 -184.95769 0 1248100 -184.95769 -184.95769 0.0083191013 -0.0025961424 -0.0053706935 0.03292414 -184.95769 0 1248200 -184.95769 -184.95769 0.0010748835 0.0065556352 -0.0050700601 0.0017390755 -184.95769 0 1248288 -184.95769 -184.95769 1.4800287e-06 -4.6873651e-05 5.7212292e-05 -5.8985556e-06 -184.95769 0 Loop time of 6.35607 on 1 procs for 462 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 = -184.957614814 -184.957694441 -184.957694441 Force two-norm initial, final = 0.106172 3.10937e-07 Force max component initial, final = 0.100275 2.39118e-07 Final line search alpha, max atom move = 1 2.39118e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4906 | 5.4906 | 5.4906 | 0.0 | 86.38 Neigh | 0.1643 | 0.1643 | 0.1643 | 0.0 | 2.58 Comm | 0.21856 | 0.21856 | 0.21856 | 0.0 | 3.44 Output | 0.020535 | 0.020535 | 0.020535 | 0.0 | 0.32 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.02 Other | | 0.4611 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248288 -184.95908 -184.95908 -0.52881957 -0.028800136 0.56949384 -2.1271524 -184.95908 0 1248300 -184.95908 -184.95908 -0.21645623 -0.19782494 0.096274115 -0.54781787 -184.95908 0 1248400 -184.95909 -184.95909 0.24281197 0.16106234 0.2240026 0.34337098 -184.95909 0 1248500 -184.95909 -184.95909 0.049598741 0.050550779 0.063181127 0.035064318 -184.95909 0 1248600 -184.95909 -184.95909 0.012254273 0.032785149 0.012011103 -0.0080334323 -184.95909 0 1248700 -184.95909 -184.95909 0.00099888662 0.0005408728 0.00055218238 0.0019036047 -184.95909 0 1248800 -184.95909 -184.95909 -1.4227304e-05 -6.687248e-06 -2.4910088e-05 -1.1084577e-05 -184.95909 0 1248900 -184.95909 -184.95909 9.2112103e-08 6.6991649e-07 -1.7103853e-07 -2.2254166e-07 -184.95909 0 1249000 -184.95909 -184.95909 3.6001063e-09 1.3697571e-08 -1.7312917e-08 1.4415665e-08 -184.95909 0 1249100 -184.95909 -184.95909 6.7411202e-10 1.4574531e-09 1.3782349e-09 -8.1335193e-10 -184.95909 0 1249126 -184.95909 -184.95909 8.2994165e-10 6.7816176e-10 4.7376836e-10 1.3378948e-09 -184.95909 0 Loop time of 11.0956 on 1 procs for 838 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 = -184.959081289 -184.959085545 -184.959085545 Force two-norm initial, final = 0.0101588 7.37195e-12 Force max component initial, final = 0.00889051 5.59178e-12 Final line search alpha, max atom move = 1 5.59178e-12 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.286 | 10.286 | 10.286 | 0.0 | 92.70 Neigh | 0.0030186 | 0.0030186 | 0.0030186 | 0.0 | 0.03 Comm | 0.15519 | 0.15519 | 0.15519 | 0.0 | 1.40 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.02 Other | | 0.6493 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 1249126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249126 -184.97189 -184.97189 1.5077711 23.199448 -0.43713159 -18.239003 -184.97189 0 1249200 -184.97196 -184.97196 0.019865769 0.10170296 0.021914366 -0.064020018 -184.97196 0 1249300 -184.97196 -184.97196 0.043712675 0.021628683 -0.056327648 0.16583699 -184.97196 0 1249400 -184.97196 -184.97196 -0.010479101 -0.014837834 -0.0033420232 -0.013257445 -184.97196 0 1249500 -184.97196 -184.97196 -0.02445379 -0.026904771 -0.024810518 -0.021646083 -184.97196 0 1249600 -184.97196 -184.97196 -7.3382623e-05 -8.179854e-05 -9.4005666e-05 -4.4343665e-05 -184.97196 0 1249700 -184.97196 -184.97196 -1.0028913e-07 -2.6732113e-06 3.7766049e-07 1.9946834e-06 -184.97196 0 1249800 -184.97196 -184.97196 2.2529368e-09 -1.3419422e-09 -7.5824801e-09 1.5683233e-08 -184.97196 0 1249900 -184.97196 -184.97196 -1.0017742e-10 2.8348315e-09 -3.1990284e-09 6.3664633e-11 -184.97196 0 1249922 -184.97196 -184.97196 -6.315524e-10 -4.2297428e-10 -2.2503425e-10 -1.2466487e-09 -184.97196 0 Loop time of 10.6575 on 1 procs for 796 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 = -184.971887948 -184.971960613 -184.971960613 Force two-norm initial, final = 0.124733 6.52041e-12 Force max component initial, final = 0.0969623 5.21072e-12 Final line search alpha, max atom move = 1 5.21072e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7305 | 9.7305 | 9.7305 | 0.0 | 91.30 Neigh | 0.079434 | 0.079434 | 0.079434 | 0.0 | 0.75 Comm | 0.26082 | 0.26082 | 0.26082 | 0.0 | 2.45 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0016606 | 0.0016606 | 0.0016606 | 0.0 | 0.02 Other | | 0.5848 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249922 -184.99588 -184.99588 -4.4870729 26.767714 1.260954 -41.489887 -184.99588 0 1250000 -184.99617 -184.99617 -0.84918934 -0.077641627 -0.5614786 -1.9084478 -184.99617 0 1250100 -184.99619 -184.99619 0.015372945 -0.26280589 -0.28807892 0.59700365 -184.99619 0 1250200 -184.99619 -184.99619 -0.022097803 -0.081422009 -0.079499997 0.094628598 -184.99619 0 1250300 -184.99619 -184.99619 0.0046732659 0.043694771 -0.046381953 0.01670698 -184.99619 0 1250400 -184.99619 -184.99619 0.0067344763 -0.017109553 -0.0093244052 0.046637387 -184.99619 0 1250500 -184.99619 -184.99619 -0.041003433 -0.069656439 -0.040082134 -0.013271726 -184.99619 0 1250600 -184.99619 -184.99619 0.016480003 0.0056585669 0.035621732 0.0081597092 -184.99619 0 1250700 -184.99619 -184.99619 -0.025438766 -0.023347572 -0.024900355 -0.028068372 -184.99619 0 1250800 -184.99619 -184.99619 -1.5948723e-05 -0.00014192074 9.4049355e-05 2.5214214e-08 -184.99619 0 1250894 -184.99619 -184.99619 5.4083346e-05 -3.9743964e-05 5.0169009e-05 0.00015182499 -184.99619 0 Loop time of 13.8366 on 1 procs for 972 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 = -184.99587951 -184.996194253 -184.996194253 Force two-norm initial, final = 0.209288 6.90118e-07 Force max component initial, final = 0.173407 6.34601e-07 Final line search alpha, max atom move = 1 6.34601e-07 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.613 | 11.613 | 11.613 | 0.0 | 83.93 Neigh | 1.0407 | 1.0407 | 1.0407 | 0.0 | 7.52 Comm | 0.35477 | 0.35477 | 0.35477 | 0.0 | 2.56 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0026596 | 0.0026596 | 0.0026596 | 0.0 | 0.02 Other | | 0.8255 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 175 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 : 1250894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250894 -185.03087 -185.03087 -2.2749194 33.335113 8.178571 -48.338442 -185.03087 0 1250900 -185.03124 -185.03124 0.39868784 -3.7752065 5.5386622 -0.56739216 -185.03124 0 1251000 -185.03136 -185.03136 1.8547616 3.0630888 2.5353818 -0.034185913 -185.03136 0 1251100 -185.03138 -185.03138 -0.50859574 -1.7983935 -1.8520404 2.1246466 -185.03138 0 1251200 -185.03138 -185.03138 0.045568365 -0.24086998 0.01793237 0.3596427 -185.03138 0 1251300 -185.03138 -185.03138 0.039287733 0.063133585 0.085995483 -0.031265869 -185.03138 0 1251400 -185.03138 -185.03138 0.0044161354 0.0095956685 -0.0015062742 0.0051590119 -185.03138 0 1251500 -185.03138 -185.03138 0.001181417 -0.00019237665 0.0024384373 0.0012981903 -185.03138 0 1251600 -185.03138 -185.03138 0.0028317229 0.0027288152 0.0028710812 0.0028952723 -185.03138 0 1251700 -185.03138 -185.03138 4.6307914e-08 3.0303106e-07 -1.9112326e-07 2.7015944e-08 -185.03138 0 1251800 -185.03138 -185.03138 5.3573886e-08 -2.8528065e-08 9.3218769e-08 9.6030955e-08 -185.03138 0 1251834 -185.03138 -185.03138 1.7948299e-08 -2.3309291e-08 -1.6867179e-08 9.4021367e-08 -185.03138 0 Loop time of 13.582 on 1 procs for 940 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 = -185.030870472 -185.031378771 -185.031378771 Force two-norm initial, final = 0.252374 4.14596e-10 Force max component initial, final = 0.202007 3.92961e-10 Final line search alpha, max atom move = 1 3.92961e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.222 | 11.222 | 11.222 | 0.0 | 82.62 Neigh | 1.1082 | 1.1082 | 1.1082 | 0.0 | 8.16 Comm | 0.28519 | 0.28519 | 0.28519 | 0.0 | 2.10 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.022368 | 0.022368 | 0.022368 | 0.0 | 0.16 Other | | 0.9442 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 228 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251834 -185.07528 -185.07528 -11.537948 36.044972 9.1120806 -79.770895 -185.07528 0 1251900 -185.07624 -185.07624 -0.27298738 0.18800037 -2.1425612 1.1355987 -185.07624 0 1252000 -185.07628 -185.07628 0.61565742 -0.32151312 0.53748096 1.6310044 -185.07628 0 1252100 -185.07629 -185.07629 0.23418916 0.22565316 0.30443081 0.17248351 -185.07629 0 1252200 -185.07629 -185.07629 -0.027468762 -0.10465001 -0.096254556 0.11849829 -185.07629 0 1252300 -185.07629 -185.07629 -2.8901998e-06 -0.00026874766 -0.00029461289 0.00055468995 -185.07629 0 1252397 -185.07629 -185.07629 1.2252759e-06 -9.2799984e-06 1.0336045e-06 1.1922222e-05 -185.07629 0 Loop time of 8.15411 on 1 procs for 563 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 = -185.075277676 -185.076288204 -185.076288204 Force two-norm initial, final = 0.373173 4.54634e-07 Force max component initial, final = 0.333347 1.30448e-07 Final line search alpha, max atom move = 1 1.30448e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6745 | 6.6745 | 6.6745 | 0.0 | 81.85 Neigh | 0.52674 | 0.52674 | 0.52674 | 0.0 | 6.46 Comm | 0.28233 | 0.28233 | 0.28233 | 0.0 | 3.46 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.021647 | 0.021647 | 0.021647 | 0.0 | 0.27 Other | | 0.6487 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 132 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252397 -185.12777 -185.12777 -15.954865 42.6838 12.858868 -103.40726 -185.12777 0 1252400 -185.12799 -185.12799 -25.358675 -85.145374 21.268185 -12.198835 -185.12799 0 1252500 -185.12919 -185.12919 -2.6617919 -1.2287882 -0.56922982 -6.1873576 -185.12919 0 1252600 -185.12928 -185.12928 -0.05716072 -0.52855235 -0.94734583 1.304416 -185.12928 0 1252700 -185.1293 -185.1293 0.4764015 0.52576173 0.84011983 0.063322933 -185.1293 0 1252800 -185.12931 -185.12931 -0.023253926 -0.023154577 -0.039032727 -0.0075744739 -185.12931 0 1252900 -185.12931 -185.12931 -0.054563757 -0.070887372 -0.048698751 -0.044105147 -185.12931 0 1253000 -185.12931 -185.12931 -0.018703036 -0.038507632 -0.021674548 0.0040730713 -185.12931 0 1253100 -185.12931 -185.12931 -0.016360612 -0.024542788 -0.01048389 -0.014055157 -185.12931 0 1253200 -185.12931 -185.12931 0.00011807994 0.00019764992 6.4747046e-05 9.1842847e-05 -185.12931 0 1253300 -185.12931 -185.12931 -2.0884991e-06 -1.9482495e-06 -2.1691484e-06 -2.1480994e-06 -185.12931 0 1253400 -185.12931 -185.12931 2.8402515e-08 -7.7940981e-08 -1.7057488e-07 3.337234e-07 -185.12931 0 1253500 -185.12931 -185.12931 1.8974376e-10 -1.0903963e-09 -1.39771e-09 3.0573377e-09 -185.12931 0 1253580 -185.12931 -185.12931 4.069531e-10 -3.2670467e-09 -5.1661444e-09 9.6540503e-09 -185.12931 0 Loop time of 17.419 on 1 procs for 1183 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 = -185.127766544 -185.129307556 -185.129307556 Force two-norm initial, final = 0.476562 4.8233e-11 Force max component initial, final = 0.432042 4.03416e-11 Final line search alpha, max atom move = 1 4.03416e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.108 | 14.108 | 14.108 | 0.0 | 80.99 Neigh | 1.6142 | 1.6142 | 1.6142 | 0.0 | 9.27 Comm | 0.56382 | 0.56382 | 0.56382 | 0.0 | 3.24 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.043325 | 0.043325 | 0.043325 | 0.0 | 0.25 Other | | 1.09 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 343 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253580 -185.18797 -185.18797 -18.450249 47.672064 7.5198615 -110.54267 -185.18797 0 1253600 -185.18945 -185.18945 -13.364325 -12.060679 -8.0017599 -20.030537 -185.18945 0 1253700 -185.18977 -185.18977 -4.8901973 -3.4765414 -1.8758812 -9.3181692 -185.18977 0 1253800 -185.18982 -185.18982 -1.7333122 -0.13157231 0.10014774 -5.1685119 -185.18982 0 1253900 -185.18984 -185.18984 -0.7631821 0.065078012 -0.20870217 -2.1459221 -185.18984 0 1254000 -185.18985 -185.18985 0.17056472 0.71946409 0.37749308 -0.585263 -185.18985 0 1254100 -185.18985 -185.18985 0.066339655 0.024500829 0.14105206 0.033466073 -185.18985 0 1254200 -185.18985 -185.18985 -0.0068028913 -0.006824391 -0.01338892 -0.00019536313 -185.18985 0 1254300 -185.18985 -185.18985 3.1176911e-07 0.00014555499 0.00018223548 -0.00032685517 -185.18985 0 1254340 -185.18985 -185.18985 -1.0399625e-05 -5.5659693e-05 -5.6581391e-05 8.1042209e-05 -185.18985 0 Loop time of 12.7456 on 1 procs for 760 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 = -185.187965458 -185.189846798 -185.189846798 Force two-norm initial, final = 0.510969 4.91243e-07 Force max component initial, final = 0.461743 3.38582e-07 Final line search alpha, max atom move = 1 3.38582e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1446 | 9.1446 | 9.1446 | 0.0 | 71.75 Neigh | 2.685 | 2.685 | 2.685 | 0.0 | 21.07 Comm | 0.37054 | 0.37054 | 0.37054 | 0.0 | 2.91 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.01 Other | | 0.5436 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 518 Dangerous builds = 429 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254340 -185.2532 -185.2532 -34.174135 33.255778 2.4687215 -138.2469 -185.2532 0 1254400 -185.25574 -185.25574 0.49361395 0.10336493 3.984415 -2.6069381 -185.25574 0 1254500 -185.25584 -185.25584 2.2830222 2.3897127 3.158908 1.3004459 -185.25584 0 1254600 -185.25592 -185.25592 -0.076380056 -0.31698244 -0.40061937 0.48846164 -185.25592 0 1254700 -185.25592 -185.25592 0.0068801502 -0.55209181 0.17739526 0.395337 -185.25592 0 1254800 -185.25592 -185.25592 0.16536851 0.26991697 0.12983447 0.096354105 -185.25592 0 1254900 -185.25592 -185.25592 0.015705231 0.053197559 0.018232033 -0.0243139 -185.25592 0 1255000 -185.25592 -185.25592 0.0027562059 0.001915274 0.0037559831 0.0025973605 -185.25592 0 1255100 -185.25592 -185.25592 0.0033116626 0.00098079084 0.005713212 0.0032409849 -185.25592 0 1255200 -185.25592 -185.25592 -3.8485995e-07 3.3997324e-08 -1.8607514e-06 6.7217426e-07 -185.25592 0 1255220 -185.25592 -185.25592 8.0602026e-06 2.3025994e-06 9.9520025e-06 1.1926006e-05 -185.25592 0 Loop time of 13.4779 on 1 procs for 880 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 = -185.253204181 -185.255920292 -185.255920292 Force two-norm initial, final = 0.601382 6.66699e-08 Force max component initial, final = 0.577344 4.98119e-08 Final line search alpha, max atom move = 1 4.98119e-08 Iterations, force evaluations = 880 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 78.60 Neigh | 1.6787 | 1.6787 | 1.6787 | 0.0 | 12.45 Comm | 0.48043 | 0.48043 | 0.48043 | 0.0 | 3.56 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 0.01 Other | | 0.7229 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 360 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255220 -185.32214 -185.32214 -26.946677 39.512167 3.1015879 -123.45379 -185.32214 0 1255300 -185.32441 -185.32441 -2.2422619 1.6383323 -8.5259008 0.16078272 -185.32441 0 1255400 -185.32456 -185.32456 -8.6500828 -13.774183 -15.089915 2.9138489 -185.32456 0 1255500 -185.32458 -185.32458 0.70699093 0.72615606 0.89780634 0.4970104 -185.32458 0 1255600 -185.32458 -185.32458 0.082281735 0.095428951 0.087331797 0.064084456 -185.32458 0 1255700 -185.32458 -185.32458 -0.14807438 -0.40217408 -0.12959926 0.087550193 -185.32458 0 1255800 -185.32458 -185.32458 -0.039393163 -0.043407078 -0.074149743 -0.00062266788 -185.32458 0 1255899 -185.32458 -185.32458 0.01140085 0.011310809 0.010888069 0.012003672 -185.32458 0 Loop time of 10.4005 on 1 procs for 679 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 = -185.322139624 -185.324583241 -185.324583241 Force two-norm initial, final = 0.549719 8.35851e-05 Force max component initial, final = 0.515351 5.01179e-05 Final line search alpha, max atom move = 1 5.01179e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0318 | 8.0318 | 8.0318 | 0.0 | 77.22 Neigh | 1.1923 | 1.1923 | 1.1923 | 0.0 | 11.46 Comm | 0.54845 | 0.54845 | 0.54845 | 0.0 | 5.27 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.01 Other | | 0.6264 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22457 ave 22457 max 22457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22457 Ave neighs/atom = 193.595 Neighbor list builds = 266 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255899 -185.38983 -185.38983 -32.534304 34.53427 5.4524216 -137.5896 -185.38983 0 1255900 -185.39002 -185.39002 19.776954 27.488339 17.924618 13.917907 -185.39002 0 1256000 -185.39241 -185.39241 3.2494134 2.6732679 6.7799118 0.29506043 -185.39241 0 1256100 -185.39246 -185.39246 1.3629465 0.44514897 0.68054516 2.9631455 -185.39246 0 1256200 -185.3925 -185.3925 1.9734185 1.1320548 1.1015469 3.6866536 -185.3925 0 1256300 -185.3925 -185.3925 -0.18130838 -0.11735187 -0.12042382 -0.30614943 -185.3925 0 1256400 -185.3925 -185.3925 0.049340616 -0.020897305 -0.011537955 0.18045711 -185.3925 0 1256500 -185.3925 -185.3925 -0.087429589 -0.027062565 -0.01483064 -0.22039556 -185.3925 0 1256600 -185.3925 -185.3925 0.10195516 0.050316011 0.029119894 0.22642957 -185.3925 0 1256700 -185.3925 -185.3925 0.043694488 0.051382094 -0.079823542 0.15952491 -185.3925 0 1256800 -185.3925 -185.3925 0.021004593 0.01897353 0.037901623 0.006138626 -185.3925 0 1256900 -185.3925 -185.3925 -0.00030138113 0.0016489693 0.0031663042 -0.0057194168 -185.3925 0 1257000 -185.3925 -185.3925 0.0019013092 0.00072417458 -2.0948967e-05 0.0050007019 -185.3925 0 1257100 -185.3925 -185.3925 1.7712972e-05 1.1034177e-05 5.098454e-07 4.1594895e-05 -185.3925 0 1257200 -185.3925 -185.3925 1.5951307e-07 -2.0793606e-07 1.7910742e-07 5.0736785e-07 -185.3925 0 1257289 -185.3925 -185.3925 8.1290488e-09 2.5281538e-09 1.4675812e-08 7.1831803e-09 -185.3925 0 Loop time of 20.9789 on 1 procs for 1390 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 = -185.389834458 -185.392504159 -185.392504159 Force two-norm initial, final = 0.600094 6.95486e-11 Force max component initial, final = 0.574202 6.12298e-11 Final line search alpha, max atom move = 1 6.12298e-11 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.464 | 16.464 | 16.464 | 0.0 | 78.48 Neigh | 2.2837 | 2.2837 | 2.2837 | 0.0 | 10.89 Comm | 0.6713 | 0.6713 | 0.6713 | 0.0 | 3.20 Output | 0.042567 | 0.042567 | 0.042567 | 0.0 | 0.20 Modify | 0.0029726 | 0.0029726 | 0.0029726 | 0.0 | 0.01 Other | | 1.514 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 496 Dangerous builds = 406 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257289 -185.45326 -185.45326 -20.637566 34.232222 13.41049 -109.55541 -185.45326 0 1257300 -185.4547 -185.4547 25.016597 -0.348047 -1.7728925 77.170732 -185.4547 0 1257400 -185.45531 -185.45531 -3.6859617 0.10346868 -0.23934423 -10.922009 -185.45531 0 1257500 -185.45532 -185.45532 0.047106893 0.1176101 0.11987537 -0.096164794 -185.45532 0 1257600 -185.45532 -185.45532 -0.0015176225 -0.0077107825 0.0059041814 -0.0027462665 -185.45532 0 1257700 -185.45532 -185.45532 0.00057643533 0.0036338961 0.00061877178 -0.0025233619 -185.45532 0 1257800 -185.45532 -185.45532 1.745589e-06 1.0425938e-06 9.0066549e-07 3.2935079e-06 -185.45532 0 1257900 -185.45532 -185.45532 2.4632826e-08 -3.3563977e-08 8.3703156e-08 2.3759298e-08 -185.45532 0 1257999 -185.45532 -185.45532 -7.6206536e-10 -1.4358211e-09 -1.6631088e-09 8.1273378e-10 -185.45532 0 Loop time of 10.1139 on 1 procs for 710 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 = -185.45326181 -185.455323662 -185.455323662 Force two-norm initial, final = 0.489855 3.33449e-11 Force max component initial, final = 0.457062 7.64004e-12 Final line search alpha, max atom move = 1 7.64004e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6293 | 8.6293 | 8.6293 | 0.0 | 85.32 Neigh | 0.44789 | 0.44789 | 0.44789 | 0.0 | 4.43 Comm | 0.26477 | 0.26477 | 0.26477 | 0.0 | 2.62 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.01 Other | | 0.7702 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 136 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 : 1257999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257999 -185.50806 -185.50806 -17.850109 19.313317 20.82435 -93.687993 -185.50806 0 1258000 -185.50815 -185.50815 11.336234 13.22307 12.99294 7.7926929 -185.50815 0 1258100 -185.50944 -185.50944 2.7568219 1.0885073 0.23662083 6.9453375 -185.50944 0 1258200 -185.50953 -185.50953 1.321715 -0.56661979 -0.056337645 4.5881025 -185.50953 0 1258300 -185.50956 -185.50956 0.95924398 -0.022570192 -0.29791654 3.1982187 -185.50956 0 1258400 -185.50957 -185.50957 0.20749083 0.16321259 0.26316244 0.19609745 -185.50957 0 1258500 -185.50957 -185.50957 -0.01143269 -0.12914213 0.071918284 0.022925776 -185.50957 0 1258600 -185.50957 -185.50957 -0.049848978 0.049490754 -0.32030112 0.12126343 -185.50957 0 1258700 -185.50957 -185.50957 -0.011536508 -0.0039748109 -0.024144378 -0.0064903355 -185.50957 0 1258800 -185.50957 -185.50957 -0.0025459322 -0.0015264222 -0.0035876231 -0.0025237513 -185.50957 0 1258900 -185.50957 -185.50957 -0.00039560975 -0.0023560197 -0.00024921481 0.0014184053 -185.50957 0 1259000 -185.50957 -185.50957 -0.0009596473 -0.0064632584 -0.000328684 0.0039130005 -185.50957 0 1259100 -185.50957 -185.50957 2.3307382e-07 -2.1544614e-06 3.4452662e-06 -5.9158335e-07 -185.50957 0 1259147 -185.50957 -185.50957 -1.0806897e-08 -2.8157135e-07 -3.3769465e-07 5.8684531e-07 -185.50957 0 Loop time of 18.5487 on 1 procs for 1148 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.508058142 -185.509569545 -185.509569545 Force two-norm initial, final = 0.415106 6.87248e-09 Force max component initial, final = 0.39077 2.44824e-09 Final line search alpha, max atom move = 0.5 1.22412e-09 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.881 | 13.881 | 13.881 | 0.0 | 74.83 Neigh | 3.0085 | 3.0085 | 3.0085 | 0.0 | 16.22 Comm | 0.66475 | 0.66475 | 0.66475 | 0.0 | 3.58 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.0024877 | 0.0024877 | 0.0024877 | 0.0 | 0.01 Other | | 0.9918 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 638 Dangerous builds = 601 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259147 -185.55105 -185.55105 -14.116966 2.4286177 27.64012 -72.419638 -185.55105 0 1259200 -185.5519 -185.5519 -4.2869836 -9.2935689 1.645633 -5.2130149 -185.5519 0 1259300 -185.55197 -185.55197 0.37544938 -0.087205112 0.74570551 0.46784775 -185.55197 0 1259400 -185.55197 -185.55197 -0.1632406 0.10805621 -0.20741551 -0.39036251 -185.55197 0 1259500 -185.55197 -185.55197 -0.0017290205 -0.061059478 0.0014738988 0.054398518 -185.55197 0 1259600 -185.55197 -185.55197 0.0064117559 0.0054070663 0.0082470072 0.0055811941 -185.55197 0 1259700 -185.55197 -185.55197 -1.1992653e-06 4.7882181e-06 -2.4714617e-06 -5.9145525e-06 -185.55197 0 1259752 -185.55197 -185.55197 1.7780109e-06 5.959324e-06 -4.5002815e-06 3.8749902e-06 -185.55197 0 Loop time of 8.72015 on 1 procs for 605 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 = -185.551054916 -185.551974478 -185.551974478 Force two-norm initial, final = 0.328585 3.85931e-08 Force max component initial, final = 0.302009 2.48477e-08 Final line search alpha, max atom move = 1 2.48477e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5382 | 7.5382 | 7.5382 | 0.0 | 86.45 Neigh | 0.5614 | 0.5614 | 0.5614 | 0.0 | 6.44 Comm | 0.26362 | 0.26362 | 0.26362 | 0.0 | 3.02 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.01 Other | | 0.3554 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 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 : 1259752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259752 -185.57976 -185.57976 -9.6438212 -14.721099 32.977328 -47.187692 -185.57976 0 1259800 -185.58014 -185.58014 -3.2183957 -4.6727989 -1.9573805 -3.0250076 -185.58014 0 1259900 -185.58017 -185.58017 0.0073470277 0.046685423 0.010725459 -0.035369799 -185.58017 0 1260000 -185.58017 -185.58017 -0.14292795 -0.090077223 -0.23247759 -0.10622905 -185.58017 0 1260100 -185.58017 -185.58017 0.065484047 0.11060757 0.14984379 -0.063999218 -185.58017 0 1260200 -185.58017 -185.58017 0.0037284215 0.022059549 -0.049997274 0.039122989 -185.58017 0 1260300 -185.58017 -185.58017 0.0018962678 0.0026092345 0.0029173314 0.0001622374 -185.58017 0 1260400 -185.58017 -185.58017 1.2826339e-05 1.0220995e-05 3.2707954e-07 2.7930942e-05 -185.58017 0 1260500 -185.58017 -185.58017 -1.5761535e-07 4.0354891e-06 3.2253905e-06 -7.7337256e-06 -185.58017 0 1260579 -185.58017 -185.58017 6.0771402e-09 -1.6852576e-09 1.4596978e-08 5.3196999e-09 -185.58017 0 Loop time of 11.3501 on 1 procs for 827 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 = -185.579760699 -185.580170037 -185.580170037 Force two-norm initial, final = 0.250695 6.70675e-11 Force max component initial, final = 0.19676 6.08488e-11 Final line search alpha, max atom move = 1 6.08488e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9508 | 9.9508 | 9.9508 | 0.0 | 87.67 Neigh | 0.37354 | 0.37354 | 0.37354 | 0.0 | 3.29 Comm | 0.41014 | 0.41014 | 0.41014 | 0.0 | 3.61 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0017684 | 0.0017684 | 0.0017684 | 0.0 | 0.02 Other | | 0.6135 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4696 ave 4696 max 4696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 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 : 1260579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260579 -185.59242 -185.59242 -4.3780109 -27.667388 34.80885 -20.275495 -185.59242 0 1260600 -185.59251 -185.59251 0.45953271 0.07179202 0.94049827 0.36630784 -185.59251 0 1260700 -185.59252 -185.59252 0.39838754 0.42102054 0.57037328 0.2037688 -185.59252 0 1260800 -185.59252 -185.59252 -0.35002756 -0.76180622 -0.20790489 -0.080371567 -185.59252 0 1260900 -185.59252 -185.59252 -0.0013357059 -0.040084178 0.0052321778 0.030844883 -185.59252 0 1261000 -185.59252 -185.59252 0.0050194303 0.0030441323 0.017666403 -0.0056522439 -185.59252 0 1261091 -185.59252 -185.59252 3.7294532e-06 5.2731293e-05 -7.3687148e-05 3.2144215e-05 -185.59252 0 Loop time of 7.01018 on 1 procs for 512 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 = -185.592417812 -185.592523161 -185.592523161 Force two-norm initial, final = 0.204481 9.02809e-07 Force max component initial, final = 0.145131 3.07151e-07 Final line search alpha, max atom move = 1 3.07151e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9232 | 5.9232 | 5.9232 | 0.0 | 84.49 Neigh | 0.25036 | 0.25036 | 0.25036 | 0.0 | 3.57 Comm | 0.26314 | 0.26314 | 0.26314 | 0.0 | 3.75 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.02153 | 0.02153 | 0.02153 | 0.0 | 0.31 Other | | 0.5517 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261091 -185.5897 -185.5897 0.7499989 -40.798792 37.697151 5.3516377 -185.5897 0 1261100 -185.58975 -185.58975 0.37159328 -0.083730481 1.2911125 -0.092602189 -185.58975 0 1261200 -185.58975 -185.58975 -0.073496102 -0.023618101 -0.046107074 -0.15076313 -185.58975 0 1261300 -185.58975 -185.58975 0.1101415 0.11999118 0.054649957 0.15578335 -185.58975 0 1261400 -185.58975 -185.58975 -0.017150709 -0.084932364 0.060802843 -0.027322606 -185.58975 0 1261500 -185.58975 -185.58975 0.0063314118 0.011805519 0.0063958855 0.00079283119 -185.58975 0 1261600 -185.58975 -185.58975 -0.000214506 -0.00030276837 -0.00015333145 -0.00018741816 -185.58975 0 1261700 -185.58975 -185.58975 -5.0792382e-06 1.2333267e-05 -1.2796629e-05 -1.4774353e-05 -185.58975 0 1261712 -185.58975 -185.58975 4.7850966e-06 4.558828e-06 3.7500576e-06 6.0464042e-06 -185.58975 0 Loop time of 8.31467 on 1 procs for 621 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 = -185.589699497 -185.589754995 -185.589754995 Force two-norm initial, final = 0.232778 3.88257e-08 Force max component initial, final = 0.170099 2.52083e-08 Final line search alpha, max atom move = 1 2.52083e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5293 | 7.5293 | 7.5293 | 0.0 | 90.55 Neigh | 0.020947 | 0.020947 | 0.020947 | 0.0 | 0.25 Comm | 0.27577 | 0.27577 | 0.27577 | 0.0 | 3.32 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.02 Other | | 0.487 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 1261712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261712 -185.5743 -185.5743 0.93763919 -58.953445 38.92354 22.842822 -185.5743 0 1261800 -185.57447 -185.57447 -1.0477255 -0.51251013 -0.16592268 -2.4647438 -185.57447 0 1261900 -185.57447 -185.57447 0.063364078 0.031227107 0.051545633 0.10731949 -185.57447 0 1262000 -185.57447 -185.57447 0.064718856 0.10426559 0.10913583 -0.019244851 -185.57447 0 1262059 -185.57447 -185.57447 -0.0016480539 -0.00070759925 -0.0010394803 -0.0031970822 -185.57447 0 Loop time of 5.32938 on 1 procs for 347 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 = -185.574295634 -185.574471921 -185.574471921 Force two-norm initial, final = 0.310301 1.55828e-05 Force max component initial, final = 0.245791 1.33282e-05 Final line search alpha, max atom move = 1 1.33282e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2306 | 4.2306 | 4.2306 | 0.0 | 79.38 Neigh | 0.58161 | 0.58161 | 0.58161 | 0.0 | 10.91 Comm | 0.20777 | 0.20777 | 0.20777 | 0.0 | 3.90 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.01 Other | | 0.3085 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 132 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262059 -185.54975 -185.54975 4.0628322 -65.09254 38.46255 38.818486 -185.54975 0 1262100 -185.55008 -185.55008 0.50603825 -2.0887494 2.5575437 1.0493204 -185.55008 0 1262200 -185.55011 -185.55011 0.33430069 0.38841798 0.53243616 0.082047927 -185.55011 0 1262300 -185.55011 -185.55011 -0.44337979 -0.48878527 -0.54616814 -0.29518596 -185.55011 0 1262400 -185.55011 -185.55011 0.19369634 -0.12426167 0.14351591 0.56183477 -185.55011 0 1262500 -185.55011 -185.55011 -0.072506084 -0.0043744654 -0.056208821 -0.15693497 -185.55011 0 1262600 -185.55011 -185.55011 0.043061001 0.022904256 -0.01396638 0.12024513 -185.55011 0 1262700 -185.55011 -185.55011 -0.017684619 -0.011273933 0.061119101 -0.10289902 -185.55011 0 1262800 -185.55011 -185.55011 0.0038116587 0.0057923156 0.0051909423 0.00045171812 -185.55011 0 1262900 -185.55011 -185.55011 0.00057250757 4.2867588e-05 0.0007927551 0.00088190003 -185.55011 0 1263000 -185.55011 -185.55011 6.0613165e-06 -2.0354695e-07 -1.2354566e-05 3.0742063e-05 -185.55011 0 1263082 -185.55011 -185.55011 1.4656377e-07 -6.3414626e-08 4.8066821e-07 2.243773e-08 -185.55011 0 Loop time of 13.9876 on 1 procs for 1023 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 = -185.54974948 -185.550114051 -185.550114051 Force two-norm initial, final = 0.356019 2.05412e-09 Force max component initial, final = 0.271389 2.00358e-09 Final line search alpha, max atom move = 1 2.00358e-09 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.275 | 12.275 | 12.275 | 0.0 | 87.76 Neigh | 0.54837 | 0.54837 | 0.54837 | 0.0 | 3.92 Comm | 0.26028 | 0.26028 | 0.26028 | 0.0 | 1.86 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.02 Other | | 0.9011 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 77 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 : 1263082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263082 -185.5197 -185.5197 10.165199 -58.564301 36.352438 52.70746 -185.5197 0 1263100 -185.52013 -185.52013 -0.29675902 1.0869595 0.46703081 -2.4442674 -185.52013 0 1263200 -185.52022 -185.52022 -0.85557646 -0.4931277 -0.83346802 -1.2401336 -185.52022 0 1263300 -185.52022 -185.52022 0.022750095 0.049811613 -0.0033232171 0.02176189 -185.52022 0 1263400 -185.52022 -185.52022 0.06327757 0.1434724 -0.0013991608 0.047759471 -185.52022 0 1263500 -185.52023 -185.52023 -0.00015754437 0.016654462 0.028811265 -0.04593836 -185.52023 0 1263588 -185.52023 -185.52023 -7.0964987e-06 -4.4976793e-06 -3.4998832e-06 -1.3291934e-05 -185.52023 0 Loop time of 7.09205 on 1 procs for 506 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 = -185.519699584 -185.520225016 -185.520225016 Force two-norm initial, final = 0.364307 2.33867e-07 Force max component initial, final = 0.24418 6.07432e-08 Final line search alpha, max atom move = 1 6.07432e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1364 | 6.1364 | 6.1364 | 0.0 | 86.53 Neigh | 0.38984 | 0.38984 | 0.38984 | 0.0 | 5.50 Comm | 0.20771 | 0.20771 | 0.20771 | 0.0 | 2.93 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.02 Other | | 0.3568 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1263588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263588 -185.48758 -185.48758 11.167473 -55.539864 32.724719 56.317565 -185.48758 0 1263600 -185.48803 -185.48803 -0.27084154 -3.2084562 -2.3888996 4.7848311 -185.48803 0 1263700 -185.48813 -185.48813 3.1196786 2.1016852 2.2853931 4.9719574 -185.48813 0 1263800 -185.48814 -185.48814 1.4023069 2.0136035 1.8462578 0.3470593 -185.48814 0 1263900 -185.48814 -185.48814 -0.062960488 -1.2181125 1.3430635 -0.31383249 -185.48814 0 1264000 -185.48815 -185.48815 -0.00059518957 0.018150918 0.005203071 -0.025139558 -185.48815 0 1264100 -185.48815 -185.48815 -0.00032130084 0.0026492964 0.00026049343 -0.0038736924 -185.48815 0 1264200 -185.48815 -185.48815 -0.00010647555 2.7976801e-05 -6.6535233e-05 -0.00028086822 -185.48815 0 1264276 -185.48815 -185.48815 1.7280255e-06 -7.9123764e-06 1.4364033e-05 -1.2675801e-06 -185.48815 0 Loop time of 10.5199 on 1 procs for 688 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 = -185.487578517 -185.488145363 -185.488145363 Force two-norm initial, final = 0.359774 6.9359e-08 Force max component initial, final = 0.234833 5.98894e-08 Final line search alpha, max atom move = 1 5.98894e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1137 | 8.1137 | 8.1137 | 0.0 | 77.13 Neigh | 1.5236 | 1.5236 | 1.5236 | 0.0 | 14.48 Comm | 0.21294 | 0.21294 | 0.21294 | 0.0 | 2.02 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.01 Other | | 0.668 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 278 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264276 -185.45663 -185.45663 13.05875 -44.459805 28.903923 54.732132 -185.45663 0 1264300 -185.45707 -185.45707 5.7689605 6.0247083 6.1425699 5.1396033 -185.45707 0 1264400 -185.45714 -185.45714 -0.087154586 -0.19111895 0.22787014 -0.29821495 -185.45714 0 1264500 -185.45714 -185.45714 -0.011354519 0.078921399 -0.01754266 -0.095442296 -185.45714 0 1264600 -185.45714 -185.45714 0.030237618 0.042531843 0.068715025 -0.020534014 -185.45714 0 1264700 -185.45714 -185.45714 0.038876132 0.059660548 0.056915476 5.2372601e-05 -185.45714 0 1264800 -185.45714 -185.45714 -0.0047962579 0.0020394568 -0.016628229 0.00019999872 -185.45714 0 1264900 -185.45714 -185.45714 -0.00059414349 -0.010916999 0.02038303 -0.011248461 -185.45714 0 1265000 -185.45714 -185.45714 -0.0063179932 0.0022325945 -0.0034969983 -0.017689576 -185.45714 0 1265100 -185.45714 -185.45714 -0.0099940979 -0.0064413863 -0.0050585877 -0.01848232 -185.45714 0 1265200 -185.45714 -185.45714 -0.022180183 -0.018299242 -0.016407469 -0.031833839 -185.45714 0 1265300 -185.45714 -185.45714 -0.0099659902 -0.0077724257 -0.010968652 -0.011156893 -185.45714 0 1265366 -185.45714 -185.45714 8.5921467e-05 0.00015782596 6.1760835e-05 3.8177611e-05 -185.45714 0 Loop time of 15.0534 on 1 procs for 1090 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.456633533 -185.457141553 -185.457141553 Force two-norm initial, final = 0.32074 3.44262e-06 Force max component initial, final = 0.228245 7.1943e-07 Final line search alpha, max atom move = 0.5 3.59715e-07 Iterations, force evaluations = 1090 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.283 | 13.283 | 13.283 | 0.0 | 88.24 Neigh | 0.55053 | 0.55053 | 0.55053 | 0.0 | 3.66 Comm | 0.30283 | 0.30283 | 0.30283 | 0.0 | 2.01 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.01887 | 0.01887 | 0.01887 | 0.0 | 0.13 Other | | 0.8973 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 122 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265366 -185.43069 -185.43069 13.237853 -38.549012 27.538154 50.724416 -185.43069 0 1265400 -185.43103 -185.43103 -1.547351 0.66868892 -4.7163367 -0.59440532 -185.43103 0 1265500 -185.43108 -185.43108 0.9390617 1.0651924 0.40329538 1.3486973 -185.43108 0 1265600 -185.43109 -185.43109 -0.019226272 -0.046610359 -0.020956015 0.0098875597 -185.43109 0 1265700 -185.43109 -185.43109 0.014597232 0.010504507 0.003857216 0.029429974 -185.43109 0 1265800 -185.43109 -185.43109 -0.0033955938 -0.00075716417 -0.0042144719 -0.0052151455 -185.43109 0 1265900 -185.43109 -185.43109 -0.00052237633 0.00041857333 -0.00021883246 -0.0017668699 -185.43109 0 1266000 -185.43109 -185.43109 -0.00031134534 -0.00035779363 -0.00012531086 -0.00045093153 -185.43109 0 1266100 -185.43109 -185.43109 -1.1959621e-05 -0.00012367885 0.00011465944 -2.6859453e-05 -185.43109 0 1266113 -185.43109 -185.43109 1.431945e-06 -8.6381309e-07 -5.4246179e-07 5.7021098e-06 -185.43109 0 Loop time of 10.468 on 1 procs for 747 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.430687089 -185.431087405 -185.431087405 Force two-norm initial, final = 0.291896 6.95168e-08 Force max component initial, final = 0.211557 2.37803e-08 Final line search alpha, max atom move = 0.5 1.18901e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0446 | 9.0446 | 9.0446 | 0.0 | 86.40 Neigh | 0.55782 | 0.55782 | 0.55782 | 0.0 | 5.33 Comm | 0.22366 | 0.22366 | 0.22366 | 0.0 | 2.14 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.02 Other | | 0.6401 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266113 -185.41185 -185.41185 12.617832 -25.327938 20.215967 42.965467 -185.41185 0 1266200 -185.41209 -185.41209 0.16808031 1.2545931 -0.51118191 -0.23917026 -185.41209 0 1266300 -185.4121 -185.4121 0.043753908 0.14739904 0.043930963 -0.060068281 -185.4121 0 1266400 -185.4121 -185.4121 0.022265338 0.026847312 0.062797125 -0.022848424 -185.4121 0 1266500 -185.4121 -185.4121 0.0097024833 0.010756122 0.0094984078 0.0088529204 -185.4121 0 1266600 -185.4121 -185.4121 0.0075123886 -0.0030664615 0.021598246 0.0040053809 -185.4121 0 1266618 -185.4121 -185.4121 0.0017326575 0.0020981928 0.0012597654 0.0018400144 -185.4121 0 Loop time of 7.01304 on 1 procs for 505 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 = -185.411846414 -185.412099885 -185.412099885 Force two-norm initial, final = 0.226323 1.86038e-05 Force max component initial, final = 0.179218 8.75425e-06 Final line search alpha, max atom move = 1 8.75425e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0071 | 6.0071 | 6.0071 | 0.0 | 85.66 Neigh | 0.30234 | 0.30234 | 0.30234 | 0.0 | 4.31 Comm | 0.26065 | 0.26065 | 0.26065 | 0.0 | 3.72 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.02 Other | | 0.4417 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 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 : 1266618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266618 -185.40093 -185.40093 5.7249551 -14.017716 9.253815 21.938766 -185.40093 0 1266700 -185.40101 -185.40101 -0.21291111 -0.47070753 -0.079359903 -0.088665905 -185.40101 0 1266800 -185.40101 -185.40101 -0.0069391853 0.10879505 -0.093921215 -0.035691392 -185.40101 0 1266900 -185.40101 -185.40101 0.11497113 0.067781977 0.058536791 0.21859461 -185.40101 0 1267000 -185.40101 -185.40101 -0.0011489365 0.013053011 0.0011895065 -0.017689327 -185.40101 0 1267100 -185.40101 -185.40101 -0.019066531 -0.0031053566 -0.036248016 -0.01784622 -185.40101 0 1267200 -185.40101 -185.40101 -2.5117934e-05 -3.4548374e-05 -3.3344349e-05 -7.4610773e-06 -185.40101 0 1267300 -185.40101 -185.40101 -1.047451e-07 -9.4363389e-07 -5.3068646e-07 1.160085e-06 -185.40101 0 1267400 -185.40101 -185.40101 -5.5786047e-07 -7.0106425e-07 -1.4826938e-07 -8.2424778e-07 -185.40101 0 1267500 -185.40101 -185.40101 -3.1868537e-08 -1.9410201e-09 -4.246538e-08 -5.1199211e-08 -185.40101 0 1267600 -185.40101 -185.40101 -6.6663472e-08 -1.8805057e-08 -1.2188376e-07 -5.9301598e-08 -185.40101 0 1267700 -185.40101 -185.40101 1.8083248e-09 5.016264e-09 3.3238276e-09 -2.915117e-09 -185.40101 0 1267800 -185.40101 -185.40101 1.4469609e-09 -1.2528922e-09 1.5734666e-09 4.0203082e-09 -185.40101 0 1267806 -185.40101 -185.40101 7.2272225e-09 5.052738e-09 -5.8050103e-09 2.243394e-08 -185.40101 0 Loop time of 15.9292 on 1 procs for 1188 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 = -185.400934984 -185.401012355 -185.401012355 Force two-norm initial, final = 0.116526 9.92757e-11 Force max component initial, final = 0.0915218 9.35849e-11 Final line search alpha, max atom move = 1 9.35849e-11 Iterations, force evaluations = 1188 2375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.386 | 14.386 | 14.386 | 0.0 | 90.31 Neigh | 0.23079 | 0.23079 | 0.23079 | 0.0 | 1.45 Comm | 0.25175 | 0.25175 | 0.25175 | 0.0 | 1.58 Output | 0.021066 | 0.021066 | 0.021066 | 0.0 | 0.13 Modify | 0.0024798 | 0.0024798 | 0.0024798 | 0.0 | 0.02 Other | | 1.037 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267806 -185.39818 -185.39818 6.9511504 6.347611 2.8500576 11.655783 -185.39818 0 1267900 -185.39821 -185.39821 0.10197626 0.10580931 0.11047606 0.089643416 -185.39821 0 1268000 -185.39821 -185.39821 0.25699347 0.32664691 0.17603023 0.26830325 -185.39821 0 1268100 -185.39821 -185.39821 -0.23239832 -0.078146608 -0.28050487 -0.33854347 -185.39821 0 1268200 -185.39821 -185.39821 -0.0043581819 -0.0076372676 -0.0076929011 0.0022556232 -185.39821 0 1268300 -185.39821 -185.39821 0.0025355448 0.0055580727 0.0030904103 -0.0010418485 -185.39821 0 1268400 -185.39821 -185.39821 -0.0054111445 -0.015963906 -0.0058908673 0.0056213394 -185.39821 0 1268500 -185.39821 -185.39821 0.0023250107 0.0095247218 0.0019276557 -0.0044773455 -185.39821 0 1268600 -185.39821 -185.39821 7.8130948e-05 -0.00029632209 0.0030236142 -0.0024928992 -185.39821 0 1268700 -185.39821 -185.39821 -0.00012551154 -0.0016516733 -0.00046365408 0.0017387928 -185.39821 0 1268795 -185.39821 -185.39821 3.7189436e-05 4.9656976e-05 -4.3241129e-05 0.00010515246 -185.39821 0 Loop time of 13.164 on 1 procs for 989 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 = -185.398184926 -185.398210713 -185.398210713 Force two-norm initial, final = 0.0571394 6.75998e-07 Force max component initial, final = 0.0486269 4.38697e-07 Final line search alpha, max atom move = 1 4.38697e-07 Iterations, force evaluations = 989 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.851 | 11.851 | 11.851 | 0.0 | 90.02 Neigh | 0.081808 | 0.081808 | 0.081808 | 0.0 | 0.62 Comm | 0.47019 | 0.47019 | 0.47019 | 0.0 | 3.57 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.022446 | 0.022446 | 0.022446 | 0.0 | 0.17 Other | | 0.7386 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 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 : 1268795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268795 -185.40385 -185.40385 -4.0599956 -1.823788 -6.5395531 -3.8166456 -185.40385 0 1268800 -185.40386 -185.40386 3.0794187 3.1747775 4.0991571 1.9643216 -185.40386 0 1268900 -185.40387 -185.40387 0.047756565 0.066209536 0.052890917 0.02416924 -185.40387 0 1269000 -185.40387 -185.40387 -0.0028839699 -0.024265335 -0.046823099 0.062436524 -185.40387 0 1269100 -185.40387 -185.40387 -0.00341931 -0.0046063701 -0.0026663892 -0.0029851706 -185.40387 0 1269140 -185.40387 -185.40387 0.0044645567 0.002758258 0.005759926 0.004875486 -185.40387 0 Loop time of 4.65395 on 1 procs for 345 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 = -185.403851242 -185.403867775 -185.403867775 Force two-norm initial, final = 0.0335935 3.49923e-05 Force max component initial, final = 0.0272846 2.40315e-05 Final line search alpha, max atom move = 1 2.40315e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1139 | 4.1139 | 4.1139 | 0.0 | 88.40 Neigh | 0.050413 | 0.050413 | 0.050413 | 0.0 | 1.08 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 2.55 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.02 Other | | 0.3702 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 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 : 1269140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269140 -185.41773 -185.41773 -10.967509 7.5520759 -12.872222 -27.582381 -185.41773 0 1269200 -185.41787 -185.41787 0.65952907 0.82400315 2.4890727 -1.3344886 -185.41787 0 1269300 -185.41788 -185.41788 0.27936435 0.54984835 1.0348245 -0.74657976 -185.41788 0 1269400 -185.41788 -185.41788 -0.36252838 -0.23505815 -0.2574376 -0.59508938 -185.41788 0 1269500 -185.41788 -185.41788 -0.059692075 -0.055829262 -0.20205456 0.078807601 -185.41788 0 1269600 -185.41788 -185.41788 -0.020092473 -0.021273058 -0.023017745 -0.015986616 -185.41788 0 1269700 -185.41788 -185.41788 0.008869383 -0.070328554 0.013070571 0.083866132 -185.41788 0 1269745 -185.41788 -185.41788 0.0033910762 -0.0099225744 0.0053567781 0.014739025 -185.41788 0 Loop time of 8.37862 on 1 procs for 605 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 = -185.417725004 -185.417880308 -185.417880308 Force two-norm initial, final = 0.132501 7.7567e-05 Force max component initial, final = 0.115076 6.14923e-05 Final line search alpha, max atom move = 1 6.14923e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.293 | 7.293 | 7.293 | 0.0 | 87.04 Neigh | 0.36069 | 0.36069 | 0.36069 | 0.0 | 4.30 Comm | 0.27305 | 0.27305 | 0.27305 | 0.0 | 3.26 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.01 Other | | 0.4503 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 1269745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269745 -185.43909 -185.43909 -5.4012199 36.809567 -17.445683 -35.567544 -185.43909 0 1269800 -185.43931 -185.43931 -0.71969912 -0.34253847 -1.1859662 -0.63059272 -185.43931 0 1269900 -185.43932 -185.43932 0.43720366 0.39807717 0.18116917 0.73236463 -185.43932 0 1270000 -185.43932 -185.43932 -0.0047300115 0.0075383552 0.0028558998 -0.024584289 -185.43932 0 1270100 -185.43932 -185.43932 0.023655376 0.029769307 0.033392795 0.0078040265 -185.43932 0 1270200 -185.43932 -185.43932 -0.00026850064 0.00087689967 -0.0010566708 -0.00062573075 -185.43932 0 1270300 -185.43932 -185.43932 -2.1930767e-07 1.4091195e-07 -4.179195e-07 -3.8091546e-07 -185.43932 0 1270400 -185.43932 -185.43932 -6.6281845e-08 -3.4997988e-07 1.3635033e-07 1.4784005e-08 -185.43932 0 1270499 -185.43932 -185.43932 1.5712726e-09 2.1059101e-09 4.9414321e-09 -2.3335244e-09 -185.43932 0 Loop time of 10.3025 on 1 procs for 754 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.439093116 -185.439323177 -185.439323177 Force two-norm initial, final = 0.227408 3.1184e-11 Force max component initial, final = 0.153558 2.06152e-11 Final line search alpha, max atom move = 1 2.06152e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8089 | 8.8089 | 8.8089 | 0.0 | 85.50 Neigh | 0.48451 | 0.48451 | 0.48451 | 0.0 | 4.70 Comm | 0.24834 | 0.24834 | 0.24834 | 0.0 | 2.41 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.022035 | 0.022035 | 0.022035 | 0.0 | 0.21 Other | | 0.7385 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270499 -185.4665 -185.4665 -9.5371818 41.77162 -23.903778 -46.479388 -185.4665 0 1270500 -185.46654 -185.46654 8.9002714 11.494072 0.98859506 14.218147 -185.46654 0 1270600 -185.46688 -185.46688 1.1299201 2.1742002 2.1023031 -0.88674281 -185.46688 0 1270700 -185.46689 -185.46689 0.77335896 1.7832037 1.5485099 -1.0116367 -185.46689 0 1270800 -185.4669 -185.4669 0.50058246 0.95725073 1.0075917 -0.4630951 -185.4669 0 1270900 -185.46691 -185.46691 -0.077578182 -0.049263442 -0.10237765 -0.081093455 -185.46691 0 1271000 -185.46691 -185.46691 -0.015539681 -0.093572992 0.055176179 -0.0082222301 -185.46691 0 1271100 -185.46691 -185.46691 -0.033767622 -0.086709377 0.072901519 -0.087495007 -185.46691 0 1271200 -185.46691 -185.46691 -0.092687776 -0.15621245 -0.12223458 0.00038370618 -185.46691 0 1271300 -185.46691 -185.46691 -0.010540258 -0.066161079 0.0014437282 0.033096578 -185.46691 0 1271400 -185.46691 -185.46691 -0.00016734333 0.00027749677 -0.0010237109 0.00024418413 -185.46691 0 1271500 -185.46691 -185.46691 -7.8780659e-07 -7.7278033e-06 -1.6514137e-06 7.0157972e-06 -185.46691 0 1271556 -185.46691 -185.46691 3.9557078e-09 1.6012679e-10 -5.0909017e-08 6.2616014e-08 -185.46691 0 Loop time of 15.6881 on 1 procs for 1057 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.46649518 -185.466907482 -185.466907482 Force two-norm initial, final = 0.281568 2.71509e-09 Force max component initial, final = 0.193886 5.35217e-10 Final line search alpha, max atom move = 0.5 2.67608e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.775 | 12.775 | 12.775 | 0.0 | 81.43 Neigh | 1.5972 | 1.5972 | 1.5972 | 0.0 | 10.18 Comm | 0.53593 | 0.53593 | 0.53593 | 0.0 | 3.42 Output | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.00 Modify | 0.042998 | 0.042998 | 0.042998 | 0.0 | 0.27 Other | | 0.736 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 322 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271556 -185.49765 -185.49765 -12.745814 44.33407 -29.452685 -53.118828 -185.49765 0 1271600 -185.49812 -185.49812 -0.51096527 -0.88016054 -1.2133081 0.56057278 -185.49812 0 1271700 -185.49816 -185.49816 0.035625782 0.10543873 -0.082553413 0.083992033 -185.49816 0 1271800 -185.49816 -185.49816 -0.14374746 -0.29468832 -0.22639032 0.089836253 -185.49816 0 1271900 -185.49816 -185.49816 0.031032269 0.037249032 0.19387845 -0.13803068 -185.49816 0 1272000 -185.49816 -185.49816 0.0056052476 0.0022620873 0.014476301 7.7354202e-05 -185.49816 0 1272075 -185.49816 -185.49816 -0.0025000453 0.00012227673 -0.0051100569 -0.0025123558 -185.49816 0 Loop time of 7.47398 on 1 procs for 519 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 = -185.497651164 -185.498159128 -185.498159128 Force two-norm initial, final = 0.316512 2.40421e-05 Force max component initial, final = 0.221562 2.13156e-05 Final line search alpha, max atom move = 1 2.13156e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5037 | 6.5037 | 6.5037 | 0.0 | 87.02 Neigh | 0.47077 | 0.47077 | 0.47077 | 0.0 | 6.30 Comm | 0.096205 | 0.096205 | 0.096205 | 0.0 | 1.29 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.01 Other | | 0.4021 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 112 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 : 1272075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272075 -185.5294 -185.5294 -4.6223065 58.456738 -32.527963 -39.795694 -185.5294 0 1272100 -185.52982 -185.52982 -4.1237835 -2.6187098 -4.6974738 -5.055167 -185.52982 0 1272200 -185.52985 -185.52985 1.4543809 1.9070639 2.1171765 0.33890235 -185.52985 0 1272300 -185.52986 -185.52986 1.3128576 1.7354369 1.8196174 0.38351842 -185.52986 0 1272400 -185.52986 -185.52986 -0.34900049 -0.37901168 -0.37957914 -0.28841066 -185.52986 0 1272500 -185.52986 -185.52986 0.0092978043 -0.049191488 0.047541437 0.029543464 -185.52986 0 1272600 -185.52986 -185.52986 0.0086483136 0.014781274 -0.011056868 0.022220535 -185.52986 0 1272700 -185.52986 -185.52986 0.020092957 0.017556152 -0.024884591 0.06760731 -185.52986 0 1272800 -185.52986 -185.52986 -0.052751973 -0.036029542 -0.046407481 -0.075818895 -185.52986 0 1272900 -185.52986 -185.52986 -0.044250371 -0.037711239 -0.073917539 -0.021122337 -185.52986 0 1273000 -185.52986 -185.52986 -0.0030291012 -0.004608079 0.0058748877 -0.010354112 -185.52986 0 1273100 -185.52986 -185.52986 -0.00065768956 0.0002551434 -0.00069000941 -0.0015382027 -185.52986 0 1273200 -185.52986 -185.52986 4.0747362e-07 8.0973146e-07 1.6635965e-07 2.4632976e-07 -185.52986 0 1273215 -185.52986 -185.52986 2.7620207e-09 1.447503e-09 -1.8010021e-08 2.484858e-08 -185.52986 0 Loop time of 16.5834 on 1 procs for 1140 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.529396294 -185.52986373 -185.52986373 Force two-norm initial, final = 0.327338 2.33364e-09 Force max component initial, final = 0.243799 5.76728e-10 Final line search alpha, max atom move = 0.5 2.88364e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.55 | 13.55 | 13.55 | 0.0 | 81.71 Neigh | 1.3287 | 1.3287 | 1.3287 | 0.0 | 8.01 Comm | 0.57864 | 0.57864 | 0.57864 | 0.0 | 3.49 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.022873 | 0.022873 | 0.022873 | 0.0 | 0.14 Other | | 1.103 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 286 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 : 1273215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273215 -185.55829 -185.55829 -9.6006665 56.423893 -36.002882 -49.22301 -185.55829 0 1273300 -185.55875 -185.55875 0.21422088 -0.0020728576 0.00089261655 0.64384287 -185.55875 0 1273400 -185.55877 -185.55877 0.26149067 0.20619957 0.57234206 0.0059303708 -185.55877 0 1273500 -185.55877 -185.55877 0.0055692511 0.031339929 -0.0022690734 -0.012363102 -185.55877 0 1273600 -185.55877 -185.55877 0.0056870093 -0.0031612172 -0.015615442 0.035837687 -185.55877 0 1273700 -185.55877 -185.55877 0.00019882456 0.000220317 0.00014525006 0.0002309066 -185.55877 0 1273773 -185.55877 -185.55877 -1.8536679e-05 -3.7253889e-06 -0.0001127385 6.0853848e-05 -185.55877 0 Loop time of 8.18661 on 1 procs for 558 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 = -185.558286293 -185.558766674 -185.558766674 Force two-norm initial, final = 0.348758 5.93055e-07 Force max component initial, final = 0.23531 4.70233e-07 Final line search alpha, max atom move = 1 4.70233e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7853 | 6.7853 | 6.7853 | 0.0 | 82.88 Neigh | 0.5483 | 0.5483 | 0.5483 | 0.0 | 6.70 Comm | 0.2578 | 0.2578 | 0.2578 | 0.0 | 3.15 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.01 Other | | 0.5939 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 166 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 : 1273773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273773 -185.58073 -185.58073 -7.2315513 54.617901 -37.972123 -38.340432 -185.58073 0 1273800 -185.58101 -185.58101 1.3037558 -2.8076007 1.1964038 5.5224642 -185.58101 0 1273900 -185.58107 -185.58107 -1.3253855 -2.3923228 -2.8566855 1.2728518 -185.58107 0 1274000 -185.58108 -185.58108 -0.7861833 -1.6025033 -1.5074451 0.75139856 -185.58108 0 1274100 -185.58109 -185.58109 -0.46124007 -0.65052048 -0.54106693 -0.19213281 -185.58109 0 1274200 -185.58109 -185.58109 -0.009098694 -0.038872837 -0.022467681 0.034044435 -185.58109 0 1274300 -185.58109 -185.58109 0.067933308 0.0088141042 0.11980748 0.075178338 -185.58109 0 1274400 -185.58109 -185.58109 -0.0027095781 0.00030657203 -0.0019881036 -0.0064472028 -185.58109 0 1274500 -185.58109 -185.58109 -2.5582388e-05 -0.00015965883 8.2651916e-05 2.5974566e-07 -185.58109 0 1274600 -185.58109 -185.58109 8.7787742e-08 3.0190757e-07 6.0043165e-07 -6.3897599e-07 -185.58109 0 1274700 -185.58109 -185.58109 1.2718559e-08 1.0449225e-08 1.8506033e-08 9.2004185e-09 -185.58109 0 1274800 -185.58109 -185.58109 -1.7099621e-09 -1.2780575e-09 -2.6979034e-09 -1.1539254e-09 -185.58109 0 1274900 -185.58109 -185.58109 3.0392328e-10 4.0131507e-10 5.8207735e-10 -7.1622588e-11 -185.58109 0 1274993 -185.58109 -185.58109 -5.8651978e-11 -4.2402617e-11 -4.7379809e-11 -8.6173507e-11 -185.58109 0 Loop time of 18.1129 on 1 procs for 1220 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 = -185.580726301 -185.581090491 -185.581090491 Force two-norm initial, final = 0.321708 7.18457e-13 Force max component initial, final = 0.227758 3.59381e-13 Final line search alpha, max atom move = 1 3.59381e-13 Iterations, force evaluations = 1220 2439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.682 | 14.682 | 14.682 | 0.0 | 81.06 Neigh | 1.7465 | 1.7465 | 1.7465 | 0.0 | 9.64 Comm | 0.55123 | 0.55123 | 0.55123 | 0.0 | 3.04 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.023022 | 0.023022 | 0.023022 | 0.0 | 0.13 Other | | 1.11 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22521 ave 22521 max 22521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22521 Ave neighs/atom = 194.147 Neighbor list builds = 369 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274993 -185.59317 -185.59317 -9.9053219 46.095224 -40.331372 -35.479818 -185.59317 0 1275000 -185.59329 -185.59329 -0.74018265 0.91477655 9.26695 -12.402275 -185.59329 0 1275100 -185.59336 -185.59336 -1.1017678 -1.2148398 -1.8532282 -0.23723544 -185.59336 0 1275200 -185.59337 -185.59337 -0.017151918 -0.042089242 -0.037755817 0.028389306 -185.59337 0 1275300 -185.59338 -185.59338 -0.035246147 -0.33860706 0.93164034 -0.69877172 -185.59338 0 1275400 -185.59338 -185.59338 0.18998186 0.26154057 0.18081456 0.12759045 -185.59338 0 1275500 -185.59338 -185.59338 -0.020346334 0.10043446 0.031211539 -0.192685 -185.59338 0 1275600 -185.59338 -185.59338 -0.0049053181 -0.016274779 -0.020940212 0.022499037 -185.59338 0 1275700 -185.59338 -185.59338 0.011882401 0.0088823543 0.0087132539 0.018051594 -185.59338 0 1275800 -185.59338 -185.59338 -0.0053929933 0.0010267939 -0.0091504068 -0.0080553671 -185.59338 0 1275900 -185.59338 -185.59338 -0.0026091282 -0.0093231283 0.0043487034 -0.0028529596 -185.59338 0 1276000 -185.59338 -185.59338 -0.002355484 -0.00090721999 -0.0092699331 0.0031107012 -185.59338 0 1276044 -185.59338 -185.59338 0.0023392251 0.0076232514 0.0029943887 -0.0035999647 -185.59338 0 Loop time of 14.8748 on 1 procs for 1051 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 = -185.59317056 -185.593376917 -185.593376917 Force two-norm initial, final = 0.295777 4.45856e-05 Force max component initial, final = 0.192196 3.17706e-05 Final line search alpha, max atom move = 1 3.17706e-05 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.531 | 12.531 | 12.531 | 0.0 | 84.24 Neigh | 0.79306 | 0.79306 | 0.79306 | 0.0 | 5.33 Comm | 0.40937 | 0.40937 | 0.40937 | 0.0 | 2.75 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.018589 | 0.018589 | 0.018589 | 0.0 | 0.12 Other | | 1.122 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 160 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 : 1276044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276044 -185.59259 -185.59259 0.46570877 39.138853 -37.812801 0.071074229 -185.59259 0 1276100 -185.59264 -185.59264 -0.052205137 0.014911709 0.024543079 -0.1960702 -185.59264 0 1276200 -185.59264 -185.59264 -0.19172153 0.087156799 -0.14318273 -0.51913866 -185.59264 0 1276300 -185.59264 -185.59264 -0.15312203 -0.089136892 -0.27187 -0.098359206 -185.59264 0 1276400 -185.59264 -185.59264 -0.004122357 0.010674597 -0.02403888 0.00099721102 -185.59264 0 1276500 -185.59264 -185.59264 -0.0024595868 -0.0091975999 -0.0003076123 0.0021264519 -185.59264 0 1276600 -185.59264 -185.59264 -0.000590222 0.0001438529 -0.00089489877 -0.0010196201 -185.59264 0 1276700 -185.59264 -185.59264 -0.0026078588 -0.00067451695 -0.0070187922 -0.00013026735 -185.59264 0 1276768 -185.59264 -185.59264 -0.00013590026 -0.00011739614 -0.00012405461 -0.00016625003 -185.59264 0 Loop time of 9.57767 on 1 procs for 724 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 = -185.592592393 -185.592640413 -185.592640413 Force two-norm initial, final = 0.226953 1.54637e-06 Force max component initial, final = 0.163169 6.93095e-07 Final line search alpha, max atom move = 1 6.93095e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6417 | 8.6417 | 8.6417 | 0.0 | 90.23 Neigh | 0.023393 | 0.023393 | 0.023393 | 0.0 | 0.24 Comm | 0.19778 | 0.19778 | 0.19778 | 0.0 | 2.06 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.034468 | 0.034468 | 0.034468 | 0.0 | 0.36 Other | | 0.68 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 1276768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276768 -185.57651 -185.57651 -0.5106998 22.991628 -36.851537 12.327809 -185.57651 0 1276800 -185.57663 -185.57663 0.40014 0.45644469 2.0387073 -1.294732 -185.57663 0 1276900 -185.57664 -185.57664 0.016788821 -0.61462099 -0.16615866 0.8311461 -185.57664 0 1277000 -185.57665 -185.57665 -0.024264464 0.0090961839 0.1453658 -0.22725537 -185.57665 0 1277100 -185.57665 -185.57665 0.021834106 -0.056921306 -0.10524591 0.22766953 -185.57665 0 1277200 -185.57665 -185.57665 0.010591423 0.090993265 -0.030828391 -0.028390606 -185.57665 0 1277300 -185.57665 -185.57665 0.19877233 0.35824422 0.062328054 0.17574472 -185.57665 0 1277400 -185.57665 -185.57665 -0.0068341261 0.0040617223 -0.016737895 -0.0078262051 -185.57665 0 1277500 -185.57665 -185.57665 0.001664185 0.022246106 -0.018551426 0.0012978744 -185.57665 0 1277600 -185.57665 -185.57665 -0.0026698742 -0.0045038207 -0.0081706682 0.0046648662 -185.57665 0 1277700 -185.57665 -185.57665 -9.2412455e-05 -0.00081741431 0.00063304411 -9.286717e-05 -185.57665 0 1277755 -185.57665 -185.57665 1.3744676e-06 2.9717947e-06 -1.8795351e-06 3.0311433e-06 -185.57665 0 Loop time of 13.2324 on 1 procs for 987 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 = -185.576508599 -185.576647963 -185.576647963 Force two-norm initial, final = 0.18951 9.35476e-08 Force max component initial, final = 0.153634 2.00103e-08 Final line search alpha, max atom move = 1 2.00103e-08 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.883 | 11.883 | 11.883 | 0.0 | 89.80 Neigh | 0.1771 | 0.1771 | 0.1771 | 0.0 | 1.34 Comm | 0.29531 | 0.29531 | 0.29531 | 0.0 | 2.23 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0020239 | 0.0020239 | 0.0020239 | 0.0 | 0.02 Other | | 0.8745 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 1277755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277755 -185.54454 -185.54454 8.8332033 11.166768 -37.97588 53.308722 -185.54454 0 1277800 -185.54502 -185.54502 1.1948407 0.61051053 0.95091348 2.0230979 -185.54502 0 1277900 -185.54505 -185.54505 -1.8527531 -0.89877792 -1.8440179 -2.8154636 -185.54505 0 1278000 -185.54506 -185.54506 0.17204817 -0.053816037 0.3726317 0.19732886 -185.54506 0 1278100 -185.54506 -185.54506 -0.01905223 0.062728375 0.01569985 -0.13558492 -185.54506 0 1278200 -185.54506 -185.54506 0.068101987 0.1400518 -0.0038793734 0.068133533 -185.54506 0 1278300 -185.54506 -185.54506 0.014585489 0.005678301 0.027381797 0.010696371 -185.54506 0 1278400 -185.54506 -185.54506 -0.0064932621 -0.0077015417 -0.0064009624 -0.0053772822 -185.54506 0 1278500 -185.54506 -185.54506 -0.00030279364 -0.00039501875 -0.00024418233 -0.00026917985 -185.54506 0 1278600 -185.54506 -185.54506 8.1248168e-05 2.4860278e-05 8.8564365e-05 0.00013031986 -185.54506 0 1278700 -185.54506 -185.54506 -4.1580251e-07 -6.904335e-07 -5.7467855e-08 -4.9950619e-07 -185.54506 0 1278774 -185.54506 -185.54506 -5.152132e-09 -1.5116959e-08 2.0210006e-08 -2.0549443e-08 -185.54506 0 Loop time of 14.3151 on 1 procs for 1019 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 = -185.544537954 -185.545056923 -185.545056923 Force two-norm initial, final = 0.280344 2.59207e-10 Force max component initial, final = 0.222243 8.56579e-11 Final line search alpha, max atom move = 1 8.56579e-11 Iterations, force evaluations = 1019 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.43 | 12.43 | 12.43 | 0.0 | 86.83 Neigh | 0.58064 | 0.58064 | 0.58064 | 0.0 | 4.06 Comm | 0.34515 | 0.34515 | 0.34515 | 0.0 | 2.41 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.042883 | 0.042883 | 0.042883 | 0.0 | 0.30 Other | | 0.9158 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 164 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 : 1278774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278774 -185.49826 -185.49826 17.729068 -2.50019 -25.197587 80.884982 -185.49826 0 1278800 -185.49924 -185.49924 1.4880328 2.49423 3.0127452 -1.0428767 -185.49924 0 1278900 -185.49934 -185.49934 3.5196442 2.7881633 2.5708258 5.1999436 -185.49934 0 1279000 -185.4994 -185.4994 -2.1706306 -3.0984904 -3.4263829 0.012981479 -185.4994 0 1279100 -185.49941 -185.49941 -0.37377549 -0.68447109 -0.90621438 0.46935899 -185.49941 0 1279200 -185.49941 -185.49941 0.042845101 0.034825038 0.033672781 0.060037484 -185.49941 0 1279300 -185.49942 -185.49942 -0.27673471 -0.70075229 0.1826647 -0.31211655 -185.49942 0 1279400 -185.49942 -185.49942 0.11065313 0.17692666 0.12235333 0.032679386 -185.49942 0 1279500 -185.49942 -185.49942 0.0086796035 0.0348308 0.015631726 -0.024423715 -185.49942 0 1279600 -185.49942 -185.49942 0.053909758 0.023616644 0.038311741 0.09980089 -185.49942 0 1279700 -185.49942 -185.49942 0.022842132 0.026075384 0.0049998723 0.037451139 -185.49942 0 1279775 -185.49942 -185.49942 -0.00136276 0.001313543 -0.0017992698 -0.0036025533 -185.49942 0 Loop time of 15.2881 on 1 procs for 1001 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 = -185.498259726 -185.499416228 -185.499416228 Force two-norm initial, final = 0.359501 2.38249e-05 Force max component initial, final = 0.337234 1.50177e-05 Final line search alpha, max atom move = 1 1.50177e-05 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.823 | 11.823 | 11.823 | 0.0 | 77.33 Neigh | 2.0544 | 2.0544 | 2.0544 | 0.0 | 13.44 Comm | 0.5269 | 0.5269 | 0.5269 | 0.0 | 3.45 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.002152 | 0.002152 | 0.002152 | 0.0 | 0.01 Other | | 0.8813 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 394 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279775 -185.44054 -185.44054 19.824242 -20.684925 -22.074025 102.23168 -185.44054 0 1279800 -185.44198 -185.44198 -8.8982982 -1.4819228 -10.960099 -14.252873 -185.44198 0 1279900 -185.44231 -185.44231 -2.1982982 2.4888285 -0.8143013 -8.2694217 -185.44231 0 1280000 -185.44238 -185.44238 1.7402001 1.1211544 0.93371386 3.165732 -185.44238 0 1280100 -185.44241 -185.44241 0.57533955 3.6192372 -2.5144058 0.62118728 -185.44241 0 1280200 -185.44242 -185.44242 -0.04625419 0.039428535 -0.016276768 -0.16191434 -185.44242 0 1280300 -185.44242 -185.44242 0.27759444 0.48553772 0.48902072 -0.14177512 -185.44242 0 1280400 -185.44242 -185.44242 -0.040289113 -0.030842968 -0.02659581 -0.06342856 -185.44242 0 1280500 -185.44243 -185.44243 -0.011280993 -0.020310235 0.0084070965 -0.021939841 -185.44243 0 1280600 -185.44243 -185.44243 -0.0050900143 0.0045627229 -0.045706326 0.025873561 -185.44243 0 1280700 -185.44243 -185.44243 -0.0045970632 -0.0018806774 -0.0084582748 -0.0034522375 -185.44243 0 1280800 -185.44243 -185.44243 -0.0079112034 -0.012959277 -0.00051535384 -0.01025898 -185.44243 0 1280900 -185.44243 -185.44243 -0.011965161 -0.010575274 -0.0055155243 -0.019804686 -185.44243 0 1281000 -185.44243 -185.44243 -0.0027915152 -0.0036154935 -0.0067664713 0.0020074192 -185.44243 0 1281100 -185.44243 -185.44243 0.0012773671 -0.0042575117 -0.00091461714 0.00900423 -185.44243 0 1281200 -185.44243 -185.44243 -0.00043183916 -0.0022843915 0.001618018 -0.00062914399 -185.44243 0 1281287 -185.44243 -185.44243 -6.5841879e-07 -7.150092e-07 -8.2398659e-07 -4.3626056e-07 -185.44243 0 Loop time of 22.1119 on 1 procs for 1512 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 = -185.440541648 -185.442425106 -185.442425106 Force two-norm initial, final = 0.452261 5.06145e-09 Force max component initial, final = 0.426324 3.43723e-09 Final line search alpha, max atom move = 1 3.43723e-09 Iterations, force evaluations = 1512 3023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.315 | 18.315 | 18.315 | 0.0 | 82.83 Neigh | 1.9209 | 1.9209 | 1.9209 | 0.0 | 8.69 Comm | 0.48902 | 0.48902 | 0.48902 | 0.0 | 2.21 Output | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.00 Modify | 0.0036385 | 0.0036385 | 0.0036385 | 0.0 | 0.02 Other | | 1.383 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 428 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281287 -185.37539 -185.37539 28.8379 -25.311661 -14.993304 126.81866 -185.37539 0 1281300 -185.37745 -185.37745 27.771323 43.396094 3.6789383 36.238936 -185.37745 0 1281400 -185.37787 -185.37787 -3.5127406 -0.35618174 -8.628149 -1.5538912 -185.37787 0 1281500 -185.3779 -185.3779 -0.06700595 -0.18217434 0.04028504 -0.059128555 -185.3779 0 1281600 -185.3779 -185.3779 0.00061787044 0.026580084 -0.077553014 0.052826541 -185.3779 0 1281700 -185.3779 -185.3779 -0.054559937 0.34990188 -0.019062581 -0.49451911 -185.3779 0 1281800 -185.3779 -185.3779 -0.029121515 -0.023053687 -0.060232132 -0.0040787264 -185.3779 0 1281900 -185.3779 -185.3779 -0.00045615841 -0.00032113398 -4.1447713e-05 -0.0010058935 -185.3779 0 1281907 -185.3779 -185.3779 0.011354682 0.0084710259 0.011487929 0.01410509 -185.3779 0 Loop time of 8.96914 on 1 procs for 620 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 = -185.375385742 -185.377899028 -185.377899028 Force two-norm initial, final = 0.551412 8.73689e-05 Force max component initial, final = 0.529006 5.88253e-05 Final line search alpha, max atom move = 1 5.88253e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4034 | 7.4034 | 7.4034 | 0.0 | 82.54 Neigh | 0.70269 | 0.70269 | 0.70269 | 0.0 | 7.83 Comm | 0.14594 | 0.14594 | 0.14594 | 0.0 | 1.63 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.02 Other | | 0.7154 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 154 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 : 1281907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281907 -185.30681 -185.30681 28.384874 -35.328764 -10.634638 131.11803 -185.30681 0 1282000 -185.30932 -185.30932 -0.28071113 0.60371528 -2.7630318 1.3171831 -185.30932 0 1282100 -185.30937 -185.30937 0.8070111 0.25268465 0.11358835 2.0547603 -185.30937 0 1282200 -185.30938 -185.30938 0.051848223 -0.032971006 -0.024241568 0.21275724 -185.30938 0 1282300 -185.30938 -185.30938 -0.037519045 0.3402089 -0.25862112 -0.19414491 -185.30938 0 1282400 -185.30938 -185.30938 0.0073790787 0.018937847 -0.019472533 0.022671922 -185.30938 0 1282488 -185.30938 -185.30938 0.0010447386 0.0019144371 -0.0033794434 0.0045992222 -185.30938 0 Loop time of 9.158 on 1 procs for 581 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 = -185.306808239 -185.309378238 -185.309378238 Force two-norm initial, final = 0.57739 2.5178e-05 Force max component initial, final = 0.547103 1.91869e-05 Final line search alpha, max atom move = 1 1.91869e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0775 | 7.0775 | 7.0775 | 0.0 | 77.28 Neigh | 1.4417 | 1.4417 | 1.4417 | 0.0 | 15.74 Comm | 0.277 | 0.277 | 0.277 | 0.0 | 3.02 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.01 Other | | 0.3604 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 292 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282488 -185.23797 -185.23797 30.726541 -37.948527 -0.91666405 131.04481 -185.23797 0 1282500 -185.23994 -185.23994 -1.6770278 1.8646805 -1.0580943 -5.8376697 -185.23994 0 1282600 -185.24049 -185.24049 2.1948752 0.30637767 0.33522482 5.9430232 -185.24049 0 1282700 -185.24052 -185.24052 2.8746008 1.9970582 1.9751596 4.6515847 -185.24052 0 1282800 -185.24054 -185.24054 0.68093722 0.45700236 0.47887827 1.106931 -185.24054 0 1282900 -185.24054 -185.24054 0.018056138 0.12556401 -0.25021153 0.17881594 -185.24054 0 1283000 -185.24054 -185.24054 -0.12541621 -0.18856884 -0.049499155 -0.13818064 -185.24054 0 1283100 -185.24054 -185.24054 0.0022655512 0.002776342 0.0017546113 0.0022657003 -185.24054 0 1283200 -185.24054 -185.24054 -7.4665661e-05 -7.4391565e-05 -7.4823948e-05 -7.478147e-05 -185.24054 0 1283227 -185.24054 -185.24054 0.00028704918 0.00027457883 0.00027213638 0.00031443233 -185.24054 0 Loop time of 11.6646 on 1 procs for 739 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 = -185.237966203 -185.240544796 -185.240544796 Force two-norm initial, final = 0.578684 2.13293e-06 Force max component initial, final = 0.546945 1.31218e-06 Final line search alpha, max atom move = 1 1.31218e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8437 | 8.8437 | 8.8437 | 0.0 | 75.82 Neigh | 1.4101 | 1.4101 | 1.4101 | 0.0 | 12.09 Comm | 0.48828 | 0.48828 | 0.48828 | 0.0 | 4.19 Output | 0.021423 | 0.021423 | 0.021423 | 0.0 | 0.18 Modify | 0.05464 | 0.05464 | 0.05464 | 0.0 | 0.47 Other | | 0.8464 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 382 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283227 -185.26082 -185.26082 -8.9626159 -3.101912 14.869848 -38.655783 -185.26082 0 1283300 -185.26105 -185.26105 0.22567497 -0.94531304 1.4164605 0.20587744 -185.26105 0 1283400 -185.26105 -185.26105 -0.46518723 -0.69678618 -0.52324247 -0.17553304 -185.26105 0 1283500 -185.26105 -185.26105 -0.011160551 0.1252554 0.03313573 -0.19187279 -185.26105 0 1283600 -185.26105 -185.26105 0.0077892786 -0.0036291995 0.020688507 0.0063085284 -185.26105 0 1283700 -185.26105 -185.26105 0.050576738 0.017196605 0.053867173 0.080666437 -185.26105 0 1283789 -185.26105 -185.26105 -6.8938409e-05 -0.00029632751 -8.6904779e-05 0.00017641706 -185.26105 0 Loop time of 7.70627 on 1 procs for 562 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 = -185.260823063 -185.261053038 -185.261053038 Force two-norm initial, final = 0.175987 1.59396e-06 Force max component initial, final = 0.161389 1.2371e-06 Final line search alpha, max atom move = 1 1.2371e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8689 | 6.8689 | 6.8689 | 0.0 | 89.13 Neigh | 0.15876 | 0.15876 | 0.15876 | 0.0 | 2.06 Comm | 0.12816 | 0.12816 | 0.12816 | 0.0 | 1.66 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.02 Other | | 0.5491 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283789 -185.19491 -185.19491 18.923238 -54.97532 -5.003479 116.74851 -185.19491 0 1283800 -185.19652 -185.19652 -14.008282 -18.195158 -9.6611206 -14.168568 -185.19652 0 1283900 -185.197 -185.197 1.466642 3.4520388 7.7536838 -6.8057964 -185.197 0 1284000 -185.19703 -185.19703 -0.80862538 -1.0209982 -0.86481888 -0.54005907 -185.19703 0 1284100 -185.19704 -185.19704 -0.40291018 -0.50094195 -0.46213427 -0.24565431 -185.19704 0 1284200 -185.19704 -185.19704 -0.0044143964 -0.0034259457 -0.0046187151 -0.0051985283 -185.19704 0 1284281 -185.19704 -185.19704 -0.0018354104 -0.001996143 -0.0037254213 0.00021533309 -185.19704 0 Loop time of 7.37065 on 1 procs for 492 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 = -185.194914144 -185.197036097 -185.197036097 Force two-norm initial, final = 0.547179 2.54891e-05 Force max component initial, final = 0.487385 1.55549e-05 Final line search alpha, max atom move = 1 1.55549e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8727 | 5.8727 | 5.8727 | 0.0 | 79.68 Neigh | 0.93504 | 0.93504 | 0.93504 | 0.0 | 12.69 Comm | 0.18052 | 0.18052 | 0.18052 | 0.0 | 2.45 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.01 Other | | 0.3811 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 182 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 : 1284281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284281 -185.13694 -185.13694 20.854031 -55.820932 -3.1418987 121.52492 -185.13694 0 1284300 -185.13852 -185.13852 -12.54689 -16.942418 -15.68349 -5.0147611 -185.13852 0 1284400 -185.13879 -185.13879 2.0744762 3.3503588 3.3193363 -0.44626651 -185.13879 0 1284500 -185.13884 -185.13884 -3.4449016 3.3858514 -8.5618276 -5.1587286 -185.13884 0 1284600 -185.13887 -185.13887 -0.073601175 -0.071060065 -0.081564957 -0.068178502 -185.13887 0 1284700 -185.13887 -185.13887 0.0054769888 0.016039735 -0.0075251473 0.0079163787 -185.13887 0 1284800 -185.13887 -185.13887 0.00069311594 -0.00097075446 0.00057846895 0.0024716333 -185.13887 0 1284900 -185.13887 -185.13887 -0.0016555893 -0.0044705835 -0.0034070658 0.0029108815 -185.13887 0 1284955 -185.13887 -185.13887 -2.4494298e-05 -1.3481247e-05 -2.7155808e-05 -3.2845839e-05 -185.13887 0 Loop time of 10.8748 on 1 procs for 674 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 = -185.136944866 -185.138868814 -185.138868814 Force two-norm initial, final = 0.565286 3.92702e-07 Force max component initial, final = 0.507443 1.37128e-07 Final line search alpha, max atom move = 1 1.37128e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0409 | 8.0409 | 8.0409 | 0.0 | 73.94 Neigh | 1.8254 | 1.8254 | 1.8254 | 0.0 | 16.79 Comm | 0.37083 | 0.37083 | 0.37083 | 0.0 | 3.41 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 0.01 Other | | 0.636 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 377 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284955 -185.08693 -185.08693 11.967116 -52.149212 -6.0604348 94.110994 -185.08693 0 1285000 -185.08827 -185.08827 0.64241049 -0.46235744 0.92883059 1.4607583 -185.08827 0 1285100 -185.08836 -185.08836 -0.35836833 0.40547871 0.50245631 -1.98304 -185.08836 0 1285200 -185.08837 -185.08837 -0.36037761 -0.35346324 -0.38558333 -0.34208626 -185.08837 0 1285300 -185.08837 -185.08837 0.0057879141 0.0045332629 0.012263179 0.00056730069 -185.08837 0 1285400 -185.08837 -185.08837 1.4925464e-06 -0.00025625273 0.00087014843 -0.00060941806 -185.08837 0 1285500 -185.08837 -185.08837 -1.3101589e-07 -4.6146312e-07 2.5386717e-07 -1.8545172e-07 -185.08837 0 1285600 -185.08837 -185.08837 1.9980889e-07 6.8211511e-07 -3.2164737e-07 2.3895893e-07 -185.08837 0 1285700 -185.08837 -185.08837 1.1201662e-09 8.5622048e-09 6.8338932e-09 -1.2035599e-08 -185.08837 0 1285800 -185.08837 -185.08837 4.0036491e-10 8.3068268e-10 -3.3193019e-10 7.0234222e-10 -185.08837 0 1285900 -185.08837 -185.08837 -5.304685e-10 -2.0696803e-09 6.1869827e-10 -1.4042344e-10 -185.08837 0 1285909 -185.08837 -185.08837 2.1940545e-11 -6.5909723e-10 1.2032181e-12 7.2371564e-10 -185.08837 0 Loop time of 13.3483 on 1 procs for 954 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 = -185.086931749 -185.088371785 -185.088371785 Force two-norm initial, final = 0.456192 4.34743e-12 Force max component initial, final = 0.393073 3.0222e-12 Final line search alpha, max atom move = 1 3.0222e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.368 | 11.368 | 11.368 | 0.0 | 85.17 Neigh | 0.66399 | 0.66399 | 0.66399 | 0.0 | 4.97 Comm | 0.35387 | 0.35387 | 0.35387 | 0.0 | 2.65 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.018562 | 0.018562 | 0.018562 | 0.0 | 0.14 Other | | 0.9431 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 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 : 1285909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285909 -185.04582 -185.04582 8.7580629 -43.993827 -2.4689938 72.73701 -185.04582 0 1286000 -185.04665 -185.04665 -2.4671517 -2.4011991 -3.6722674 -1.3279885 -185.04665 0 1286100 -185.04667 -185.04667 -1.2575606 -0.98425051 -0.76349576 -2.0249356 -185.04667 0 1286200 -185.04668 -185.04668 -0.6475218 -0.31807287 -0.43075425 -1.1937383 -185.04668 0 1286300 -185.04668 -185.04668 0.3932733 0.56432118 0.037842545 0.57765618 -185.04668 0 1286400 -185.04668 -185.04668 0.17883662 0.24699535 0.22065614 0.068858368 -185.04668 0 1286500 -185.04668 -185.04668 0.06202407 0.012737111 0.077977884 0.095357214 -185.04668 0 1286600 -185.04668 -185.04668 -0.027550598 -0.020190243 -0.035657134 -0.026804416 -185.04668 0 1286700 -185.04668 -185.04668 0.019901386 0.060688226 0.031975018 -0.032959086 -185.04668 0 1286739 -185.04668 -185.04668 -2.2884181e-05 1.0868825e-05 -0.00016493985 8.5418484e-05 -185.04668 0 Loop time of 12.6322 on 1 procs for 830 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 = -185.045816116 -185.046684123 -185.046684123 Force two-norm initial, final = 0.360502 2.40771e-06 Force max component initial, final = 0.303854 6.89097e-07 Final line search alpha, max atom move = 1 6.89097e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9478 | 9.9478 | 9.9478 | 0.0 | 78.75 Neigh | 1.4375 | 1.4375 | 1.4375 | 0.0 | 11.38 Comm | 0.44993 | 0.44993 | 0.44993 | 0.0 | 3.56 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.022204 | 0.022204 | 0.022204 | 0.0 | 0.18 Other | | 0.7745 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 324 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286739 -185.01457 -185.01457 5.1360461 -35.598922 -2.4503353 53.457395 -185.01457 0 1286800 -185.01503 -185.01503 -0.025945971 -0.59941174 -0.17009875 0.69167257 -185.01503 0 1286900 -185.01506 -185.01506 1.6820916 1.6448871 2.1208643 1.2805235 -185.01506 0 1287000 -185.01506 -185.01506 0.13957444 0.40542783 0.15553241 -0.14223692 -185.01506 0 1287100 -185.01506 -185.01506 0.053466039 0.027989707 -0.05853592 0.19094433 -185.01506 0 1287200 -185.01506 -185.01506 -0.00072179815 -0.0071538287 0.0079379731 -0.0029495388 -185.01506 0 1287300 -185.01506 -185.01506 0.00039872947 0.00030129022 0.00053445968 0.00036043851 -185.01506 0 1287338 -185.01506 -185.01506 -9.4245643e-05 -4.8400888e-05 -0.00015474144 -7.9594596e-05 -185.01506 0 Loop time of 8.46237 on 1 procs for 599 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 = -185.014569586 -185.015057172 -185.015057172 Force two-norm initial, final = 0.272508 1.10681e-06 Force max component initial, final = 0.223355 6.46585e-07 Final line search alpha, max atom move = 1 6.46585e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2878 | 7.2878 | 7.2878 | 0.0 | 86.12 Neigh | 0.49386 | 0.49386 | 0.49386 | 0.0 | 5.84 Comm | 0.17235 | 0.17235 | 0.17235 | 0.0 | 2.04 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.26 Other | | 0.4864 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287338 -184.99404 -184.99404 3.2606321 -29.964561 -0.0014625351 39.74792 -184.99404 0 1287400 -184.99426 -184.99426 -1.5122069 -1.9936205 -1.406863 -1.1361371 -184.99426 0 1287500 -184.99427 -184.99427 -0.20814539 -0.37837871 0.1433178 -0.38937525 -184.99427 0 1287600 -184.99427 -184.99427 0.021308779 -0.048688778 -0.0349124 0.14752751 -184.99427 0 1287700 -184.99427 -184.99427 -0.0095954393 0.032686334 0.011028417 -0.072501069 -184.99427 0 1287800 -184.99427 -184.99427 0.023166038 0.005391322 0.040328474 0.023778317 -184.99427 0 1287900 -184.99427 -184.99427 -0.0056120294 -0.012776307 -0.010043615 0.0059838342 -184.99427 0 1288000 -184.99427 -184.99427 -0.0035659615 -0.0021978438 -0.0021119256 -0.0063881151 -184.99427 0 1288100 -184.99427 -184.99427 1.351823e-05 0.00011709707 -9.3722979e-05 1.7180596e-05 -184.99427 0 1288200 -184.99427 -184.99427 2.2159786e-10 1.1879846e-08 4.7975225e-09 -1.6012575e-08 -184.99427 0 1288300 -184.99427 -184.99427 3.3128887e-09 9.2266489e-10 5.1143664e-09 3.9016348e-09 -184.99427 0 1288305 -184.99427 -184.99427 1.6771175e-09 -4.5024999e-09 1.1375251e-08 -1.8413986e-09 -184.99427 0 Loop time of 13.0743 on 1 procs for 967 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 = -184.994039723 -184.994271592 -184.994271592 Force two-norm initial, final = 0.210273 5.21202e-11 Force max component initial, final = 0.166092 4.7533e-11 Final line search alpha, max atom move = 1 4.7533e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.47 | 11.47 | 11.47 | 0.0 | 87.73 Neigh | 0.41113 | 0.41113 | 0.41113 | 0.0 | 3.14 Comm | 0.25504 | 0.25504 | 0.25504 | 0.0 | 1.95 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0020177 | 0.0020177 | 0.0020177 | 0.0 | 0.02 Other | | 0.9357 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288305 -184.9846 -184.9846 5.3620244 -7.1184382 0.13007364 23.074438 -184.9846 0 1288400 -184.98467 -184.98467 0.64865425 0.31830372 0.22416204 1.403497 -184.98467 0 1288500 -184.98467 -184.98467 -0.43160774 -0.12078049 -0.27264173 -0.90140099 -184.98467 0 1288600 -184.98467 -184.98467 0.28156576 0.26391533 0.25040583 0.33037613 -184.98467 0 1288700 -184.98467 -184.98467 0.0072604238 0.092282977 0.0074059952 -0.077907701 -184.98467 0 1288800 -184.98467 -184.98467 0.014459554 0.0033654622 -0.058690805 0.098704004 -184.98467 0 1288900 -184.98467 -184.98467 -0.012035578 0.034182103 -0.06940023 -0.00088860734 -184.98467 0 1289000 -184.98467 -184.98467 -0.037509636 -0.0025566333 -0.041499729 -0.068472545 -184.98467 0 1289100 -184.98467 -184.98467 0.0042423964 0.00081909654 0.0067316244 0.0051764682 -184.98467 0 1289200 -184.98467 -184.98467 2.460226e-05 0.00015921048 0.00015423673 -0.00023964042 -184.98467 0 1289300 -184.98467 -184.98467 7.484188e-06 9.6464358e-06 7.827713e-06 4.9784152e-06 -184.98467 0 1289378 -184.98467 -184.98467 -1.2623507e-08 -1.9425439e-08 -9.6182693e-09 -8.8268144e-09 -184.98467 0 Loop time of 14.3082 on 1 procs for 1073 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.984599437 -184.984674032 -184.984674032 Force two-norm initial, final = 0.10222 1.67724e-09 Force max component initial, final = 0.0964243 3.58756e-10 Final line search alpha, max atom move = 0.5 1.79378e-10 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.853 | 12.853 | 12.853 | 0.0 | 89.83 Neigh | 0.1886 | 0.1886 | 0.1886 | 0.0 | 1.32 Comm | 0.36604 | 0.36604 | 0.36604 | 0.0 | 2.56 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0022407 | 0.0022407 | 0.0022407 | 0.0 | 0.02 Other | | 0.8975 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 32 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 : 1289378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289378 -184.98636 -184.98636 1.3864381 5.3394518 0.8437768 -2.0239142 -184.98636 0 1289400 -184.98636 -184.98636 -1.4089261 -2.1346302 -1.0977474 -0.9944008 -184.98636 0 1289500 -184.98636 -184.98636 0.19981908 0.23116083 0.16066643 0.20762999 -184.98636 0 1289600 -184.98636 -184.98636 -0.10245545 -0.070341157 -0.10748932 -0.12953587 -184.98636 0 1289700 -184.98636 -184.98636 0.016873093 -0.013865547 0.015335475 0.049149351 -184.98636 0 1289800 -184.98636 -184.98636 -0.0026608287 -0.010425049 0.0065713271 -0.004128764 -184.98636 0 1289900 -184.98636 -184.98636 -0.00089829828 -0.00081550224 -0.0006835945 -0.0011957981 -184.98636 0 1289950 -184.98636 -184.98636 -4.3454334e-05 -3.4858683e-05 -5.609107e-05 -3.941325e-05 -184.98636 0 Loop time of 7.62916 on 1 procs for 572 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 = -184.986355699 -184.986360919 -184.986360919 Force two-norm initial, final = 0.0245632 3.33757e-07 Force max component initial, final = 0.022314 2.34412e-07 Final line search alpha, max atom move = 1 2.34412e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7291 | 6.7291 | 6.7291 | 0.0 | 88.20 Neigh | 0.0076456 | 0.0076456 | 0.0076456 | 0.0 | 0.10 Comm | 0.29056 | 0.29056 | 0.29056 | 0.0 | 3.81 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.02 Other | | 0.6002 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289950 -184.99925 -184.99925 5.5457779 14.150533 7.6451186 -5.1583174 -184.99925 0 1290000 -184.99931 -184.99931 -0.17461039 -0.2673626 1.0866902 -1.3431588 -184.99931 0 1290100 -184.99931 -184.99931 -0.06859203 -0.14396092 0.355551 -0.41736617 -184.99931 0 1290200 -184.99931 -184.99931 -0.10618087 -0.040267615 -0.040805894 -0.2374691 -184.99931 0 1290300 -184.99931 -184.99931 0.10090251 0.095062213 0.094532565 0.11311275 -184.99931 0 1290400 -184.99931 -184.99931 0.027802872 0.02338845 -0.016041173 0.07606134 -184.99931 0 1290500 -184.99931 -184.99931 0.026106622 -0.0051973524 0.0027789918 0.080738227 -184.99931 0 1290600 -184.99931 -184.99931 0.029877076 8.0795341e-10 -0.006992592 0.09662382 -184.99931 0 1290700 -184.99931 -184.99931 0.0088080765 0.0027633857 0.015433846 0.0082269976 -184.99931 0 1290800 -184.99931 -184.99931 0.0065900504 0.0034640067 0.0048025456 0.011503599 -184.99931 0 1290823 -184.99931 -184.99931 -0.0023575324 -0.0040672486 -0.0079913814 0.0049860328 -184.99931 0 Loop time of 11.756 on 1 procs for 873 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 = -184.999254168 -184.999310059 -184.999310059 Force two-norm initial, final = 0.0726519 5.28766e-05 Force max component initial, final = 0.0591367 3.33979e-05 Final line search alpha, max atom move = 1 3.33979e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.478 | 10.478 | 10.478 | 0.0 | 89.13 Neigh | 0.099145 | 0.099145 | 0.099145 | 0.0 | 0.84 Comm | 0.33135 | 0.33135 | 0.33135 | 0.0 | 2.82 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.018117 | 0.018117 | 0.018117 | 0.0 | 0.15 Other | | 0.8286 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 1290823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290823 -185.0233 -185.0233 -0.50936025 33.942869 9.7323271 -45.203277 -185.0233 0 1290900 -185.02359 -185.02359 -0.64778785 -2.3089455 -1.0477498 1.4133317 -185.02359 0 1291000 -185.02359 -185.02359 -0.24402342 -0.017156435 -0.2616523 -0.45326152 -185.02359 0 1291100 -185.0236 -185.0236 0.045526233 0.23508955 0.52823739 -0.62674824 -185.0236 0 1291200 -185.0236 -185.0236 0.030943004 0.040608665 0.028197631 0.024022718 -185.0236 0 1291300 -185.0236 -185.0236 0.0031024792 -0.0037196558 0.0050711377 0.0079559558 -185.0236 0 1291318 -185.0236 -185.0236 -0.0012061987 0.00072435512 -0.00011431385 -0.0042286375 -185.0236 0 Loop time of 6.84004 on 1 procs for 495 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.023304311 -185.023595962 -185.023595962 Force two-norm initial, final = 0.242109 2.60978e-05 Force max component initial, final = 0.188917 1.76751e-05 Final line search alpha, max atom move = 1 1.76751e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9529 | 5.9529 | 5.9529 | 0.0 | 87.03 Neigh | 0.26238 | 0.26238 | 0.26238 | 0.0 | 3.84 Comm | 0.15075 | 0.15075 | 0.15075 | 0.0 | 2.20 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.01 Other | | 0.4728 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291318 -185.05784 -185.05784 -10.223133 32.755568 -1.9789864 -61.44598 -185.05784 0 1291400 -185.05842 -185.05842 -0.28298312 1.2535192 1.7534551 -3.8559236 -185.05842 0 1291500 -185.05844 -185.05844 0.70154581 1.5933609 1.3519062 -0.84062965 -185.05844 0 1291600 -185.05845 -185.05845 0.52830519 0.85068381 1.0535513 -0.31931955 -185.05845 0 1291700 -185.05845 -185.05845 -0.23749131 -0.11963489 -0.19237385 -0.40046517 -185.05845 0 1291800 -185.05845 -185.05845 0.13896675 0.2946734 0.05078834 0.071438517 -185.05845 0 1291900 -185.05845 -185.05845 -0.07659442 -0.11838311 0.030688883 -0.14208903 -185.05845 0 1292000 -185.05845 -185.05845 -0.0016851722 0.036055831 -0.0073251826 -0.033786165 -185.05845 0 1292077 -185.05845 -185.05845 -0.0026172205 -0.0020118729 -0.0018843906 -0.0039553979 -185.05845 0 Loop time of 11.6236 on 1 procs for 759 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 = -185.057837252 -185.058454385 -185.058454385 Force two-norm initial, final = 0.295303 3.0387e-05 Force max component initial, final = 0.256792 1.65316e-05 Final line search alpha, max atom move = 1 1.65316e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.166 | 9.166 | 9.166 | 0.0 | 78.86 Neigh | 1.4349 | 1.4349 | 1.4349 | 0.0 | 12.34 Comm | 0.30309 | 0.30309 | 0.30309 | 0.0 | 2.61 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.01 Other | | 0.7177 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 310 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292077 -185.1017 -185.1017 -19.38551 33.805245 -3.8801296 -88.081646 -185.1017 0 1292100 -185.1026 -185.1026 2.6480897 -0.0045338788 -2.5156893 10.464492 -185.1026 0 1292200 -185.10275 -185.10275 3.2928901 3.4059731 4.1548375 2.3178598 -185.10275 0 1292300 -185.10277 -185.10277 -0.040900748 -0.3984015 -0.11611517 0.39181443 -185.10277 0 1292400 -185.10277 -185.10277 -0.0045952449 0.00057439004 -0.0087359699 -0.0056241549 -185.10277 0 1292500 -185.10277 -185.10277 -5.0837183e-05 -0.00014023225 -6.1804518e-05 4.9525215e-05 -185.10277 0 1292600 -185.10277 -185.10277 -3.8522343e-05 -2.6322971e-05 -1.5793344e-05 -7.3450714e-05 -185.10277 0 1292700 -185.10277 -185.10277 2.6989628e-05 3.2126496e-05 3.0549448e-05 1.8292941e-05 -185.10277 0 1292800 -185.10277 -185.10277 -6.2223902e-08 -1.1865704e-05 -6.8048767e-06 1.8483909e-05 -185.10277 0 1292900 -185.10277 -185.10277 2.3368795e-09 1.91497e-08 -4.882473e-09 -7.2565882e-09 -185.10277 0 1292966 -185.10277 -185.10277 4.2926305e-10 -8.1245975e-10 3.6918878e-09 -1.5916389e-09 -185.10277 0 Loop time of 12.8665 on 1 procs for 889 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 = -185.101699256 -185.102774378 -185.102774378 Force two-norm initial, final = 0.399639 1.78764e-11 Force max component initial, final = 0.368062 1.54251e-11 Final line search alpha, max atom move = 1 1.54251e-11 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.81 | 10.81 | 10.81 | 0.0 | 84.02 Neigh | 0.99458 | 0.99458 | 0.99458 | 0.0 | 7.73 Comm | 0.2611 | 0.2611 | 0.2611 | 0.0 | 2.03 Output | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.16 Modify | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.17 Other | | 0.7573 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 214 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292966 -185.15348 -185.15348 -27.855571 33.523873 -1.3803081 -115.71028 -185.15348 0 1293000 -185.15495 -185.15495 -22.874094 -17.338239 -28.789104 -22.494937 -185.15495 0 1293100 -185.15517 -185.15517 0.44463997 0.41537069 0.67096668 0.24758255 -185.15517 0 1293200 -185.15518 -185.15518 -0.40720044 -0.59948502 0.1003985 -0.72251481 -185.15518 0 1293300 -185.15518 -185.15518 -0.00099550038 0.00061667286 0.0035662637 -0.0071694377 -185.15518 0 1293400 -185.15518 -185.15518 -0.0039126501 -0.040754164 -0.020294897 0.049311111 -185.15518 0 1293500 -185.15518 -185.15518 -0.00081611117 -0.0077329721 -0.0047391758 0.010023814 -185.15518 0 1293600 -185.15518 -185.15518 -0.00024598254 -0.00026985118 -0.00023027064 -0.00023782579 -185.15518 0 1293672 -185.15518 -185.15518 -2.3990915e-08 1.6643557e-05 -3.4739148e-06 -1.3241615e-05 -185.15518 0 Loop time of 9.95052 on 1 procs for 706 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.153475908 -185.155179525 -185.155179525 Force two-norm initial, final = 0.509133 7.10801e-07 Force max component initial, final = 0.483411 1.64724e-07 Final line search alpha, max atom move = 0.5 8.23619e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5014 | 8.5014 | 8.5014 | 0.0 | 85.44 Neigh | 0.48078 | 0.48078 | 0.48078 | 0.0 | 4.83 Comm | 0.34248 | 0.34248 | 0.34248 | 0.0 | 3.44 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.01 Other | | 0.6241 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 1293672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293672 -185.21236 -185.21236 -21.893778 43.515013 2.7465408 -111.94289 -185.21236 0 1293700 -185.21402 -185.21402 -25.148977 -4.7467063 -34.71227 -35.987954 -185.21402 0 1293800 -185.21427 -185.21427 -2.9072814 -4.3650964 -3.4059199 -0.95082792 -185.21427 0 1293900 -185.21432 -185.21432 -2.1046847 -4.2899568 -4.6103051 2.586208 -185.21432 0 1294000 -185.21436 -185.21436 -0.71016478 -1.4327223 -1.3022098 0.60443775 -185.21436 0 1294100 -185.21436 -185.21436 0.067116792 0.36766602 -0.062990164 -0.10332548 -185.21436 0 1294200 -185.21437 -185.21437 0.081867849 0.11769853 0.017245034 0.11065999 -185.21437 0 1294300 -185.21437 -185.21437 -0.031054361 -0.033018884 -0.021924484 -0.038219716 -185.21437 0 1294400 -185.21437 -185.21437 0.00048197224 -0.0049110207 0.0029387787 0.0034181587 -185.21437 0 1294500 -185.21437 -185.21437 5.3932614e-06 3.2321026e-06 -1.5128437e-06 1.4460525e-05 -185.21437 0 1294582 -185.21437 -185.21437 1.4167472e-06 1.3131018e-06 1.3948507e-06 1.542289e-06 -185.21437 0 Loop time of 14.6141 on 1 procs for 910 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 = -185.212364078 -185.214365785 -185.214365785 Force two-norm initial, final = 0.508706 1.10194e-08 Force max component initial, final = 0.467537 6.44254e-09 Final line search alpha, max atom move = 1 6.44254e-09 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 74.22 Neigh | 2.48 | 2.48 | 2.48 | 0.0 | 16.97 Comm | 0.40165 | 0.40165 | 0.40165 | 0.0 | 2.75 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0019097 | 0.0019097 | 0.0019097 | 0.0 | 0.01 Other | | 0.8839 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 494 Dangerous builds = 404 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294582 -185.27628 -185.27628 -21.482602 45.159087 5.7329117 -115.33981 -185.27628 0 1294600 -185.27793 -185.27793 8.8111417 12.781857 11.938879 1.7126887 -185.27793 0 1294700 -185.27837 -185.27837 2.5164787 1.4279558 -0.092211925 6.2136922 -185.27837 0 1294800 -185.27844 -185.27844 1.324083 2.1763676 1.0671906 0.72869074 -185.27844 0 1294900 -185.27847 -185.27847 1.6534971 2.1075177 2.8113992 0.041574483 -185.27847 0 1295000 -185.27848 -185.27848 -0.71728798 -0.96228079 -1.3430099 0.1534268 -185.27848 0 1295100 -185.27848 -185.27848 0.41994137 0.66573834 0.60036533 -0.0062795658 -185.27848 0 1295200 -185.27848 -185.27848 0.013115564 -0.02775966 0.036368663 0.030737688 -185.27848 0 1295300 -185.27848 -185.27848 -0.0038648934 -0.0040041755 -0.0040995421 -0.0034909626 -185.27848 0 1295360 -185.27848 -185.27848 1.7309972e-06 -4.2216006e-05 -0.00011924247 0.00016665146 -185.27848 0 Loop time of 12.5512 on 1 procs for 778 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.276277426 -185.278477979 -185.278477979 Force two-norm initial, final = 0.525394 1.74348e-06 Force max component initial, final = 0.481585 6.95966e-07 Final line search alpha, max atom move = 0.5 3.47983e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5267 | 9.5267 | 9.5267 | 0.0 | 75.90 Neigh | 1.8955 | 1.8955 | 1.8955 | 0.0 | 15.10 Comm | 0.45002 | 0.45002 | 0.45002 | 0.0 | 3.59 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0016675 | 0.0016675 | 0.0016675 | 0.0 | 0.01 Other | | 0.677 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 422 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295360 -185.34211 -185.34211 -23.988715 39.909838 5.6790852 -117.55507 -185.34211 0 1295400 -185.34409 -185.34409 15.009195 3.1362076 23.055918 18.83546 -185.34409 0 1295500 -185.34426 -185.34426 -2.2067332 0.90023333 -3.4938574 -4.0265756 -185.34426 0 1295600 -185.34433 -185.34433 4.1734962 7.2951394 6.098826 -0.87347682 -185.34433 0 1295700 -185.34434 -185.34434 0.75542812 0.94971876 0.60528453 0.71128108 -185.34434 0 1295800 -185.34434 -185.34434 -0.064383511 -0.1850116 -0.087447195 0.079308263 -185.34434 0 1295900 -185.34434 -185.34434 -0.05476821 -0.1687982 -0.088634875 0.093128444 -185.34434 0 1296000 -185.34434 -185.34434 -0.06949664 -0.064630245 -0.017263909 -0.12659577 -185.34434 0 1296100 -185.34434 -185.34434 -0.020342736 -0.031544647 -0.028238184 -0.0012453781 -185.34434 0 1296200 -185.34434 -185.34434 -9.3165618e-05 -0.00012268098 -4.9843972e-05 -0.00010697191 -185.34434 0 1296300 -185.34434 -185.34434 -9.5016912e-05 -8.7386358e-05 -0.0002216335 2.3969125e-05 -185.34434 0 1296400 -185.34434 -185.34434 -0.00010167311 -9.0946081e-05 -0.00016120045 -5.2872797e-05 -185.34434 0 1296500 -185.34434 -185.34434 -9.8235879e-07 -6.6609627e-07 2.7064611e-09 -2.2836866e-06 -185.34434 0 1296600 -185.34434 -185.34434 -1.2398653e-07 -8.732401e-08 7.5100685e-09 -2.9214565e-07 -185.34434 0 1296689 -185.34434 -185.34434 8.6681192e-10 1.5257413e-10 1.8293283e-09 6.1853334e-10 -185.34434 0 Loop time of 18.8631 on 1 procs for 1329 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 = -185.342112965 -185.344344865 -185.344344865 Force two-norm initial, final = 0.526786 1.23882e-11 Force max component initial, final = 0.490695 7.63446e-12 Final line search alpha, max atom move = 1 7.63446e-12 Iterations, force evaluations = 1329 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.984 | 15.984 | 15.984 | 0.0 | 84.74 Neigh | 0.9791 | 0.9791 | 0.9791 | 0.0 | 5.19 Comm | 0.58111 | 0.58111 | 0.58111 | 0.0 | 3.08 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.043676 | 0.043676 | 0.043676 | 0.0 | 0.23 Other | | 1.274 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22461 ave 22461 max 22461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22461 Ave neighs/atom = 193.629 Neighbor list builds = 240 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 : 1296689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296689 -185.4059 -185.4059 -27.109503 35.566067 9.5292776 -126.42385 -185.4059 0 1296700 -185.40758 -185.40758 -3.3375391 -0.31546066 -12.619144 2.9219875 -185.40758 0 1296800 -185.40812 -185.40812 0.28047815 -2.9565825 -1.8722784 5.6702954 -185.40812 0 1296900 -185.40818 -185.40818 -2.1199001 -3.4895027 -4.046776 1.1765786 -185.40818 0 1297000 -185.40821 -185.40821 -1.125132 -2.1553471 -2.0058106 0.78576176 -185.40821 0 1297100 -185.40822 -185.40822 -0.51172322 -0.28448161 -1.3965 0.14581198 -185.40822 0 1297200 -185.40822 -185.40822 0.20608329 0.35700086 0.14111146 0.12013756 -185.40822 0 1297300 -185.40822 -185.40822 -0.15806511 0.019282361 -0.25250149 -0.2409762 -185.40822 0 1297400 -185.40822 -185.40822 -0.010945617 -0.040199706 0.019940021 -0.012577166 -185.40822 0 1297500 -185.40822 -185.40822 0.033564962 0.014008144 0.048536582 0.038150158 -185.40822 0 1297600 -185.40822 -185.40822 -0.00065464619 -0.0031341297 -0.001859156 0.0030293471 -185.40822 0 1297700 -185.40822 -185.40822 -0.00037970409 -0.00059659726 -0.0013984014 0.00085588644 -185.40822 0 1297751 -185.40822 -185.40822 5.0538602e-07 1.3744953e-05 -8.8291864e-06 -3.3996085e-06 -185.40822 0 Loop time of 16.4731 on 1 procs for 1062 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.405900329 -185.408221865 -185.408221865 Force two-norm initial, final = 0.556748 9.41083e-07 Force max component initial, final = 0.527585 2.10085e-07 Final line search alpha, max atom move = 0.5 1.05042e-07 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.673 | 12.673 | 12.673 | 0.0 | 76.93 Neigh | 2.5667 | 2.5667 | 2.5667 | 0.0 | 15.58 Comm | 0.48474 | 0.48474 | 0.48474 | 0.0 | 2.94 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0021899 | 0.0021899 | 0.0021899 | 0.0 | 0.01 Other | | 0.7463 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 528 Dangerous builds = 438 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297751 -185.46433 -185.46433 -25.050609 28.788622 1.9893119 -105.92976 -185.46433 0 1297800 -185.46607 -185.46607 -1.1832246 -1.4951112 -1.0323985 -1.0221643 -185.46607 0 1297900 -185.46616 -185.46616 -0.40986172 -0.63042726 -0.70319101 0.10403312 -185.46616 0 1298000 -185.46617 -185.46617 0.022559904 0.082614795 0.028949914 -0.043884996 -185.46617 0 1298100 -185.46617 -185.46617 -0.037879672 -0.031175847 -0.050713271 -0.031749896 -185.46617 0 1298200 -185.46617 -185.46617 -0.0067395387 -0.0028264985 -0.010683909 -0.0067082082 -185.46617 0 1298300 -185.46617 -185.46617 -1.4140394e-05 2.5117755e-05 6.1967912e-05 -0.00012950685 -185.46617 0 1298400 -185.46617 -185.46617 -4.4883788e-07 1.7807366e-06 -2.2191536e-06 -9.0809664e-07 -185.46617 0 1298457 -185.46617 -185.46617 -3.8130726e-09 1.4695007e-08 -1.7118876e-08 -9.0153485e-09 -185.46617 0 Loop time of 9.50501 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.464329742 -185.466167588 -185.466167588 Force two-norm initial, final = 0.465242 1.70173e-09 Force max component initial, final = 0.441935 4.37001e-10 Final line search alpha, max atom move = 0.5 2.185e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9121 | 7.9121 | 7.9121 | 0.0 | 83.24 Neigh | 0.82696 | 0.82696 | 0.82696 | 0.0 | 8.70 Comm | 0.26518 | 0.26518 | 0.26518 | 0.0 | 2.79 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.02 Other | | 0.4991 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 1298457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298457 -185.51327 -185.51327 -19.889904 18.288253 10.157288 -88.115252 -185.51327 0 1298500 -185.51442 -185.51442 0.44006456 1.3546711 3.5897222 -3.6241997 -185.51442 0 1298600 -185.51454 -185.51454 3.9655208 6.4804642 6.6702515 -1.2541533 -185.51454 0 1298700 -185.51455 -185.51455 0.77571822 1.5157602 1.8611504 -1.049756 -185.51455 0 1298800 -185.51456 -185.51456 0.53271288 0.9438892 0.88576094 -0.2315115 -185.51456 0 1298900 -185.51456 -185.51456 0.014681809 0.012098495 -0.016437646 0.048384579 -185.51456 0 1299000 -185.51456 -185.51456 -0.0056193467 -0.0082234921 -0.0087865785 0.0001520305 -185.51456 0 1299100 -185.51456 -185.51456 3.6933945e-05 0.00024650214 1.0909132e-05 -0.00014660943 -185.51456 0 1299200 -185.51456 -185.51456 -2.1308562e-07 1.4398243e-07 -2.9111428e-07 -4.9212501e-07 -185.51456 0 1299300 -185.51456 -185.51456 -2.0473716e-08 -3.0278473e-08 -2.556894e-08 -5.5737352e-09 -185.51456 0 1299400 -185.51456 -185.51456 1.1372655e-09 2.5665569e-09 3.0877106e-09 -2.242471e-09 -185.51456 0 1299423 -185.51456 -185.51456 3.3132526e-10 1.0915667e-09 -8.9124995e-11 -8.465976e-12 -185.51456 0 Loop time of 13.7725 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.513270662 -185.514563538 -185.514563538 Force two-norm initial, final = 0.383822 4.68851e-12 Force max component initial, final = 0.367527 4.55133e-12 Final line search alpha, max atom move = 1 4.55133e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.078 | 11.078 | 11.078 | 0.0 | 80.44 Neigh | 1.5173 | 1.5173 | 1.5173 | 0.0 | 11.02 Comm | 0.38224 | 0.38224 | 0.38224 | 0.0 | 2.78 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.018248 | 0.018248 | 0.018248 | 0.0 | 0.13 Other | | 0.7761 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 351 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299423 -185.54967 -185.54967 -11.845931 4.5731262 21.600187 -61.711107 -185.54967 0 1299500 -185.55032 -185.55032 1.4821819 0.93752637 2.2954505 1.2135687 -185.55032 0 1299600 -185.55034 -185.55034 -1.3867053 -2.1774805 0.55753144 -2.5401669 -185.55034 0 1299700 -185.55035 -185.55035 -0.0094129155 -0.0068742788 -0.020015924 -0.0013485439 -185.55035 0 1299800 -185.55035 -185.55035 -0.031996814 0.0040135158 -0.063840104 -0.036163854 -185.55035 0 1299900 -185.55035 -185.55035 0.0015925671 -0.0044008247 0.00038111477 0.0087974111 -185.55035 0 1299969 -185.55035 -185.55035 -0.0032106443 -0.0056960293 -0.0024191367 -0.0015167668 -185.55035 0 Loop time of 7.60543 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.549673195 -185.550349923 -185.550349923 Force two-norm initial, final = 0.277789 2.67967e-05 Force max component initial, final = 0.257348 2.37497e-05 Final line search alpha, max atom move = 1 2.37497e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1565 | 6.1565 | 6.1565 | 0.0 | 80.95 Neigh | 0.83827 | 0.83827 | 0.83827 | 0.0 | 11.02 Comm | 0.25076 | 0.25076 | 0.25076 | 0.0 | 3.30 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.02 Other | | 0.3586 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 164 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 : 1299969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299969 -185.5715 -185.5715 -7.3690493 -14.996399 29.011161 -36.12191 -185.5715 0 1300000 -185.57171 -185.57171 -2.6996714 -0.66063892 -2.7371867 -4.7011884 -185.57171 0 1300100 -185.57174 -185.57174 0.04856016 -0.49903167 1.4958721 -0.85115997 -185.57174 0 1300200 -185.57175 -185.57175 -0.046908685 -0.29551621 0.54056616 -0.38577601 -185.57175 0 1300300 -185.57175 -185.57175 -0.28675378 -0.27260361 -0.23338835 -0.35426938 -185.57175 0 1300400 -185.57175 -185.57175 0.098605909 0.057079923 0.082229667 0.15650814 -185.57175 0 1300469 -185.57175 -185.57175 -0.0022630403 -0.0060031471 -0.0024581438 0.0016721701 -185.57175 0 Loop time of 6.67156 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.571499036 -185.571746428 -185.571746428 Force two-norm initial, final = 0.205176 4.52628e-05 Force max component initial, final = 0.150617 2.50316e-05 Final line search alpha, max atom move = 1 2.50316e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7589 | 5.7589 | 5.7589 | 0.0 | 86.32 Neigh | 0.45551 | 0.45551 | 0.45551 | 0.0 | 6.83 Comm | 0.091982 | 0.091982 | 0.091982 | 0.0 | 1.38 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.02 Other | | 0.3639 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4696 ave 4696 max 4696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 1300469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300469 -185.57756 -185.57756 -0.23387154 -26.600139 34.564737 -8.6662128 -185.57756 0 1300500 -185.5776 -185.5776 0.85608614 0.15599071 1.2900319 1.1222358 -185.5776 0 1300600 -185.5776 -185.5776 0.20108589 -0.22236209 0.34499045 0.48062931 -185.5776 0 1300700 -185.5776 -185.5776 0.032870612 -0.074922891 0.062930363 0.11060436 -185.5776 0 1300800 -185.5776 -185.5776 -0.011951874 -0.09282722 -0.012636086 0.069607683 -185.5776 0 1300900 -185.5776 -185.5776 0.0014301724 0.039092474 -0.060088054 0.025286097 -185.5776 0 1301000 -185.5776 -185.5776 0.0007753086 6.9925122e-05 0.0021508714 0.00010512927 -185.5776 0 1301100 -185.5776 -185.5776 0.00059646808 0.00031730361 0.00084129776 0.00063080287 -185.5776 0 1301200 -185.5776 -185.5776 -1.9361461e-05 5.5693209e-05 4.2843883e-05 -0.00015662147 -185.5776 0 1301300 -185.5776 -185.5776 5.9147216e-07 2.3846202e-07 3.8526533e-07 1.1506891e-06 -185.5776 0 1301400 -185.5776 -185.5776 4.8603643e-08 3.6496982e-08 -3.3327782e-08 1.4264173e-07 -185.5776 0 1301441 -185.5776 -185.5776 -5.8031964e-08 -2.0336945e-07 -6.7195246e-08 9.6468802e-08 -185.5776 0 Loop time of 12.1659 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.577557638 -185.577602874 -185.577602874 Force two-norm initial, final = 0.185606 9.95347e-10 Force max component initial, final = 0.144115 8.48077e-10 Final line search alpha, max atom move = 1 8.48077e-10 Iterations, force evaluations = 972 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 89.01 Neigh | 0.06612 | 0.06612 | 0.06612 | 0.0 | 0.54 Comm | 0.45712 | 0.45712 | 0.45712 | 0.0 | 3.76 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.0019252 | 0.0019252 | 0.0019252 | 0.0 | 0.02 Other | | 0.8114 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 1301441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301441 -185.56872 -185.56872 2.7242804 -40.787562 33.042752 15.917651 -185.56872 0 1301500 -185.56881 -185.56881 -0.23154771 -0.22807891 -0.20083872 -0.2657255 -185.56881 0 1301600 -185.56881 -185.56881 0.10579121 -0.34576911 0.30796862 0.35517413 -185.56881 0 1301700 -185.56881 -185.56881 -0.013430954 -0.031994462 -0.0043751536 -0.0039232457 -185.56881 0 1301800 -185.56881 -185.56881 0.011666424 0.027232856 0.031998929 -0.024232512 -185.56881 0 1301900 -185.56881 -185.56881 -0.00014256056 -0.0003136743 0.00016185331 -0.00027586069 -185.56881 0 1302000 -185.56881 -185.56881 0.00022772785 0.00017239754 0.00026882031 0.00024196571 -185.56881 0 1302100 -185.56881 -185.56881 -0.00011648742 -4.6915457e-05 -0.00021250079 -9.0046008e-05 -185.56881 0 1302200 -185.56881 -185.56881 6.3170911e-06 1.4984236e-05 2.2902765e-05 -1.8935728e-05 -185.56881 0 1302300 -185.56881 -185.56881 -5.2037872e-09 -4.5669167e-09 4.3229715e-10 -1.1476742e-08 -185.56881 0 1302327 -185.56881 -185.56881 3.0583157e-09 -2.6053095e-08 3.1105861e-08 4.1221814e-09 -185.56881 0 Loop time of 11.1779 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 = -185.568721518 -185.568812843 -185.568812843 Force two-norm initial, final = 0.229153 1.72123e-10 Force max component initial, final = 0.17006 1.29667e-10 Final line search alpha, max atom move = 1 1.29667e-10 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8584 | 9.8584 | 9.8584 | 0.0 | 88.20 Neigh | 0.12633 | 0.12633 | 0.12633 | 0.0 | 1.13 Comm | 0.30744 | 0.30744 | 0.30744 | 0.0 | 2.75 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.001781 | 0.001781 | 0.001781 | 0.0 | 0.02 Other | | 0.8836 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302327 -185.54791 -185.54791 2.7293006 -58.483572 34.244984 32.42649 -185.54791 0 1302400 -185.54817 -185.54817 0.81715189 1.5792338 1.2810171 -0.40879523 -185.54817 0 1302500 -185.54818 -185.54818 1.1386085 1.464212 1.67107 0.28054364 -185.54818 0 1302600 -185.54818 -185.54818 -0.27413538 0.53014177 0.39905219 -1.7516001 -185.54818 0 1302700 -185.54818 -185.54818 -0.00028135682 -0.022613255 0.029662187 -0.007893003 -185.54818 0 1302800 -185.54818 -185.54818 0.0019008526 0.013809811 -0.0037855012 -0.0043217515 -185.54818 0 1302831 -185.54818 -185.54818 -0.0027532284 -0.0032151597 -0.0020742492 -0.0029702764 -185.54818 0 Loop time of 7.43077 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 = -185.547914835 -185.548182033 -185.548182033 Force two-norm initial, final = 0.314623 2.02996e-05 Force max component initial, final = 0.243847 1.34107e-05 Final line search alpha, max atom move = 1 1.34107e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6165 | 5.6165 | 5.6165 | 0.0 | 75.58 Neigh | 1.0369 | 1.0369 | 1.0369 | 0.0 | 13.95 Comm | 0.13116 | 0.13116 | 0.13116 | 0.0 | 1.77 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.01 Other | | 0.645 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 237 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 : 1302831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302831 -185.51887 -185.51887 5.5904049 -64.234497 33.908607 47.097104 -185.51887 0 1302900 -185.51931 -185.51931 0.15964454 3.9312501 1.5259828 -4.9782992 -185.51931 0 1303000 -185.51934 -185.51934 0.47433649 1.0631123 0.9810309 -0.62113378 -185.51934 0 1303100 -185.51934 -185.51934 0.025196714 0.0024130699 0.014368131 0.058808942 -185.51934 0 1303200 -185.51934 -185.51934 -0.0085140779 -0.0080776342 -0.0098592641 -0.0076053353 -185.51934 0 1303292 -185.51934 -185.51934 0.0003915698 0.00033338079 0.0004588857 0.00038244292 -185.51934 0 Loop time of 6.53933 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.518865875 -185.519344754 -185.519344754 Force two-norm initial, final = 0.36328 4.37897e-06 Force max component initial, final = 0.267833 1.91302e-06 Final line search alpha, max atom move = 1 1.91302e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9187 | 4.9187 | 4.9187 | 0.0 | 75.22 Neigh | 1.0564 | 1.0564 | 1.0564 | 0.0 | 16.15 Comm | 0.1605 | 0.1605 | 0.1605 | 0.0 | 2.45 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.01 Other | | 0.4027 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303292 -185.48529 -185.48529 11.379933 -57.473251 32.091111 59.521938 -185.48529 0 1303300 -185.48572 -185.48572 1.9373358 0.80111038 2.7738391 2.237058 -185.48572 0 1303400 -185.48592 -185.48592 -1.7994452 -2.40654 -2.2964482 -0.6953475 -185.48592 0 1303500 -185.48593 -185.48593 -0.17262547 0.37882499 -1.4306348 0.53393343 -185.48593 0 1303600 -185.48593 -185.48593 0.061504025 0.061526805 0.037682416 0.085302852 -185.48593 0 1303700 -185.48593 -185.48593 -0.017244704 -0.019178367 -0.014250401 -0.018305344 -185.48593 0 1303800 -185.48593 -185.48593 -0.00051227787 0.020148293 0.00047896169 -0.022164089 -185.48593 0 1303900 -185.48593 -185.48593 -0.0058339397 -0.0045330665 -0.016991817 0.0040230647 -185.48593 0 1304000 -185.48593 -185.48593 -0.00012151095 0.00036075994 0.00032081218 -0.001046105 -185.48593 0 1304100 -185.48593 -185.48593 -6.8654066e-06 0.00013138793 0.00010056305 -0.0002525472 -185.48593 0 1304200 -185.48593 -185.48593 4.8009711e-07 5.178864e-07 6.8729776e-07 2.3510716e-07 -185.48593 0 1304298 -185.48593 -185.48593 -3.6060958e-10 -1.6276813e-08 4.6969098e-09 1.0498074e-08 -185.48593 0 Loop time of 13.7665 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 = -185.485291785 -185.485930615 -185.485930615 Force two-norm initial, final = 0.373171 8.38885e-11 Force max component initial, final = 0.248196 6.79014e-11 Final line search alpha, max atom move = 1 6.79014e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.289 | 11.289 | 11.289 | 0.0 | 82.00 Neigh | 0.99522 | 0.99522 | 0.99522 | 0.0 | 7.23 Comm | 0.55557 | 0.55557 | 0.55557 | 0.0 | 4.04 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0020511 | 0.0020511 | 0.0020511 | 0.0 | 0.01 Other | | 0.9244 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 232 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304298 -185.45053 -185.45053 12.098244 -54.280265 28.896868 61.678128 -185.45053 0 1304300 -185.45062 -185.45062 4.1971369 9.5475067 5.8110401 -2.767136 -185.45062 0 1304400 -185.45117 -185.45117 -2.0822565 -0.99434843 -2.412405 -2.8400162 -185.45117 0 1304500 -185.45119 -185.45119 -0.21079745 -0.96411043 -0.18945412 0.5211722 -185.45119 0 1304600 -185.45119 -185.45119 -0.026340957 -0.036887602 -0.0064237188 -0.035711552 -185.45119 0 1304700 -185.45119 -185.45119 0.014553367 0.01012493 0.011467173 0.022067998 -185.45119 0 1304800 -185.45119 -185.45119 -1.2566179e-06 -4.3569499e-06 3.3117318e-06 -2.7246358e-06 -185.45119 0 1304900 -185.45119 -185.45119 9.8522801e-07 7.7522891e-06 -6.5432504e-06 1.7466453e-06 -185.45119 0 1305000 -185.45119 -185.45119 -3.0418183e-08 -1.3747786e-07 8.702273e-08 -4.0799424e-08 -185.45119 0 1305100 -185.45119 -185.45119 -1.5713044e-10 -4.7238878e-10 5.6549657e-10 -5.6449912e-10 -185.45119 0 1305167 -185.45119 -185.45119 -2.1651349e-11 -2.1329469e-10 -6.7080358e-10 8.1914422e-10 -185.45119 0 Loop time of 11.5804 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 = -185.45053056 -185.451186311 -185.451186311 Force two-norm initial, final = 0.366536 5.54367e-12 Force max component initial, final = 0.257214 3.41561e-12 Final line search alpha, max atom move = 1 3.41561e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.891 | 9.891 | 9.891 | 0.0 | 85.41 Neigh | 0.70017 | 0.70017 | 0.70017 | 0.0 | 6.05 Comm | 0.2742 | 0.2742 | 0.2742 | 0.0 | 2.37 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.19 Other | | 0.6924 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 142 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 : 1305167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305167 -185.41782 -185.41782 15.686975 -38.82278 26.62901 59.254694 -185.41782 0 1305200 -185.41832 -185.41832 -2.6751232 -1.7147241 -0.54297906 -5.7676664 -185.41832 0 1305300 -185.41839 -185.41839 -0.13160582 -0.066716362 -0.24905057 -0.079050519 -185.41839 0 1305400 -185.4184 -185.4184 0.03519254 -0.0010064665 0.30900226 -0.20241817 -185.4184 0 1305500 -185.4184 -185.4184 -0.0063631416 -0.015128846 -0.012519702 0.0085591235 -185.4184 0 1305600 -185.4184 -185.4184 0.00010540702 0.0006930951 0.0031011037 -0.0034779777 -185.4184 0 1305700 -185.4184 -185.4184 0.00054576295 0.0020874197 -0.00076717171 0.00031704082 -185.4184 0 1305800 -185.4184 -185.4184 7.7071589e-07 1.9259e-06 4.8949127e-08 3.3729851e-07 -185.4184 0 1305840 -185.4184 -185.4184 -8.8761874e-07 4.4269942e-06 -7.8133806e-06 7.2353011e-07 -185.4184 0 Loop time of 8.87969 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.417823945 -185.418399011 -185.418399011 Force two-norm initial, final = 0.319082 3.85279e-08 Force max component initial, final = 0.247135 3.25874e-08 Final line search alpha, max atom move = 1 3.25874e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7097 | 7.7097 | 7.7097 | 0.0 | 86.82 Neigh | 0.22772 | 0.22772 | 0.22772 | 0.0 | 2.56 Comm | 0.31413 | 0.31413 | 0.31413 | 0.0 | 3.54 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.02 Other | | 0.6265 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 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 : 1305840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305840 -185.3907 -185.3907 11.619884 -42.113301 24.027529 52.945423 -185.3907 0 1305900 -185.39111 -185.39111 -2.648042 -5.5176869 -3.7569512 1.3305121 -185.39111 0 1306000 -185.39113 -185.39113 0.14916359 0.42265528 0.27506547 -0.25022997 -185.39113 0 1306100 -185.39113 -185.39113 0.061380121 0.059840031 -0.03179463 0.15609496 -185.39113 0 1306200 -185.39113 -185.39113 0.1113749 0.12379144 0.11002512 0.10030813 -185.39113 0 1306300 -185.39113 -185.39113 -0.011724156 -0.026115499 0.022344736 -0.031401705 -185.39113 0 1306396 -185.39113 -185.39113 -0.00011071588 -8.6821822e-05 -0.00015400182 -9.1324e-05 -185.39113 0 Loop time of 7.30279 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.390703346 -185.391133317 -185.391133317 Force two-norm initial, final = 0.302007 8.42601e-07 Force max component initial, final = 0.220852 6.4237e-07 Final line search alpha, max atom move = 1 6.4237e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1547 | 6.1547 | 6.1547 | 0.0 | 84.28 Neigh | 0.43938 | 0.43938 | 0.43938 | 0.0 | 6.02 Comm | 0.18422 | 0.18422 | 0.18422 | 0.0 | 2.52 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.02 Other | | 0.5232 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 73 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 : 1306396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306396 -185.37116 -185.37116 12.86228 -24.466898 18.388797 44.664942 -185.37116 0 1306400 -185.37121 -185.37121 -19.612228 -27.293321 -23.632347 -7.9110167 -185.37121 0 1306500 -185.37143 -185.37143 0.42017041 0.87666673 0.54981388 -0.16596937 -185.37143 0 1306600 -185.37143 -185.37143 -0.0011729574 -0.0098883644 -0.0070799415 0.013449434 -185.37143 0 1306700 -185.37143 -185.37143 -0.0082520571 0.0052310558 -0.0064898082 -0.023497419 -185.37143 0 1306800 -185.37143 -185.37143 -0.031127037 -0.020710004 -0.022090863 -0.050580244 -185.37143 0 1306900 -185.37143 -185.37143 -0.022796487 -0.013551307 -0.010613951 -0.044224204 -185.37143 0 1307000 -185.37143 -185.37143 -0.010539603 -0.0048777582 -0.0021670132 -0.024574038 -185.37143 0 1307100 -185.37143 -185.37143 0.00017961112 -0.011441653 0.011123224 0.00085726244 -185.37143 0 1307200 -185.37143 -185.37143 -0.00024440664 -0.00031258269 -0.000204924 -0.00021571324 -185.37143 0 1307300 -185.37143 -185.37143 0.00050960616 0.00019440064 0.0003345157 0.00099990213 -185.37143 0 1307400 -185.37143 -185.37143 -9.0472359e-05 5.283701e-05 3.994663e-05 -0.00036420072 -185.37143 0 1307500 -185.37143 -185.37143 -2.3536505e-06 -4.0149127e-05 -1.9969909e-05 5.3058085e-05 -185.37143 0 1307600 -185.37143 -185.37143 -3.1572586e-09 -2.9622826e-09 -4.9179585e-09 -1.5915346e-09 -185.37143 0 1307700 -185.37143 -185.37143 -3.110399e-10 -1.6222314e-09 -1.1994946e-10 8.090612e-10 -185.37143 0 1307800 -185.37143 -185.37143 3.0540638e-10 -6.0425139e-10 5.9367532e-10 9.267952e-10 -185.37143 0 1307834 -185.37143 -185.37143 2.4090106e-10 -3.8104554e-10 5.911946e-10 5.1255413e-10 -185.37143 0 Loop time of 18.3787 on 1 procs for 1438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.371164878 -185.371434707 -185.371434707 Force two-norm initial, final = 0.227875 3.78243e-12 Force max component initial, final = 0.186332 2.46639e-12 Final line search alpha, max atom move = 1 2.46639e-12 Iterations, force evaluations = 1438 2874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.388 | 16.388 | 16.388 | 0.0 | 89.17 Neigh | 0.37209 | 0.37209 | 0.37209 | 0.0 | 2.02 Comm | 0.49022 | 0.49022 | 0.49022 | 0.0 | 2.67 Output | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.00 Modify | 0.0028887 | 0.0028887 | 0.0028887 | 0.0 | 0.02 Other | | 1.125 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 1307834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307834 -185.35993 -185.35993 5.8557645 -13.167251 8.0470216 22.687523 -185.35993 0 1307900 -185.36 -185.36 -4.2135434 -2.2410346 -4.483476 -5.9161195 -185.36 0 1308000 -185.36001 -185.36001 0.1744285 0.17622095 0.25976931 0.087295242 -185.36001 0 1308100 -185.36001 -185.36001 -0.051198061 0.0029237056 -0.019396458 -0.13712143 -185.36001 0 1308200 -185.36001 -185.36001 0.032101407 0.043060704 0.033270467 0.019973049 -185.36001 0 1308300 -185.36001 -185.36001 -0.0012535956 -0.0053020132 0.011666908 -0.010125682 -185.36001 0 1308317 -185.36001 -185.36001 -0.0081628025 -0.0090677992 -0.0083167315 -0.007103877 -185.36001 0 Loop time of 6.18169 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.35992571 -185.360006942 -185.360006942 Force two-norm initial, final = 0.115833 5.93337e-05 Force max component initial, final = 0.0946582 3.78378e-05 Final line search alpha, max atom move = 1 3.78378e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4537 | 5.4537 | 5.4537 | 0.0 | 88.22 Neigh | 0.078584 | 0.078584 | 0.078584 | 0.0 | 1.27 Comm | 0.2057 | 0.2057 | 0.2057 | 0.0 | 3.33 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.02 Other | | 0.4425 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 1308317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308317 -185.35748 -185.35748 12.863861 9.9650891 3.3203406 25.306155 -185.35748 0 1308400 -185.35752 -185.35752 -0.35281772 -0.18911482 -1.0886491 0.21931075 -185.35752 0 1308500 -185.35752 -185.35752 -0.18249659 0.14646874 -0.20635492 -0.4876036 -185.35752 0 1308600 -185.35752 -185.35752 0.35579904 0.47480393 0.28778415 0.30480904 -185.35752 0 1308700 -185.35752 -185.35752 -0.33457635 -0.43911712 -0.26807343 -0.2965385 -185.35752 0 1308800 -185.35752 -185.35752 -0.0022482841 -0.0024277447 -0.00028305026 -0.0040340574 -185.35752 0 1308900 -185.35752 -185.35752 -0.0001914388 -0.00025128778 -9.7480542e-05 -0.00022554809 -185.35752 0 1309000 -185.35752 -185.35752 -7.8996029e-06 -1.966011e-05 -4.3401889e-06 3.0149009e-07 -185.35752 0 1309050 -185.35752 -185.35752 1.4957113e-06 2.0877862e-05 -1.1376954e-05 -5.0137738e-06 -185.35752 0 Loop time of 9.30034 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.357477978 -185.357522644 -185.357522644 Force two-norm initial, final = 0.114633 1.03716e-07 Force max component initial, final = 0.10559 8.71184e-08 Final line search alpha, max atom move = 1 8.71184e-08 Iterations, force evaluations = 733 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5746 | 8.5746 | 8.5746 | 0.0 | 92.20 Neigh | 0.064013 | 0.064013 | 0.064013 | 0.0 | 0.69 Comm | 0.25576 | 0.25576 | 0.25576 | 0.0 | 2.75 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.02 Other | | 0.4042 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 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 : 1309050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309050 -185.36346 -185.36346 -8.1919063 -3.7365059 -6.7845581 -14.054655 -185.36346 0 1309100 -185.3635 -185.3635 0.61655623 -0.97909815 -0.45591664 3.2846835 -185.3635 0 1309200 -185.3635 -185.3635 -0.026425308 0.0093261877 -0.094252372 0.0056502591 -185.3635 0 1309300 -185.3635 -185.3635 0.22036125 0.0087982585 0.30765967 0.34462583 -185.3635 0 1309400 -185.3635 -185.3635 0.087988809 0.066452761 0.053405833 0.14410783 -185.3635 0 1309500 -185.3635 -185.3635 -0.044972584 -0.035850486 -0.027808707 -0.071258557 -185.3635 0 1309600 -185.3635 -185.3635 0.00072153799 -0.0046206158 0.0022593845 0.0045258453 -185.3635 0 1309700 -185.3635 -185.3635 -0.0012249018 -0.0068407214 0.0046465819 -0.0014805658 -185.3635 0 1309800 -185.3635 -185.3635 0.00012017894 8.3786398e-05 0.00018780347 8.8946958e-05 -185.3635 0 1309900 -185.3635 -185.3635 -1.5536804e-06 7.0806006e-05 -7.3970975e-05 -1.4960716e-06 -185.3635 0 1310000 -185.3635 -185.3635 -4.1142589e-07 -3.3495417e-07 -4.4887102e-07 -4.5045249e-07 -185.3635 0 1310100 -185.3635 -185.3635 1.9109019e-09 -1.7255259e-08 1.6419191e-08 6.5687733e-09 -185.3635 0 1310200 -185.3635 -185.3635 -3.8428817e-09 -6.2881877e-09 -6.3830617e-09 1.1426043e-09 -185.3635 0 1310266 -185.3635 -185.3635 1.0886069e-10 -2.0345706e-10 -1.5621869e-10 6.8625782e-10 -185.3635 0 Loop time of 15.4286 on 1 procs for 1216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.363464366 -185.363500909 -185.363500909 Force two-norm initial, final = 0.0678019 4.46572e-12 Force max component initial, final = 0.0586494 2.86364e-12 Final line search alpha, max atom move = 1 2.86364e-12 Iterations, force evaluations = 1216 2431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.807 | 13.807 | 13.807 | 0.0 | 89.49 Neigh | 0.40869 | 0.40869 | 0.40869 | 0.0 | 2.65 Comm | 0.39135 | 0.39135 | 0.39135 | 0.0 | 2.54 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0024714 | 0.0024714 | 0.0024714 | 0.0 | 0.02 Other | | 0.8187 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 54 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 : 1310266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310266 -185.37815 -185.37815 -5.162205 11.478949 -11.706119 -15.259446 -185.37815 0 1310300 -185.37826 -185.37826 -1.0863038 -1.1368116 -0.15351221 -1.9685875 -185.37826 0 1310400 -185.37828 -185.37828 0.46628013 0.62760469 1.0446744 -0.27343865 -185.37828 0 1310500 -185.37828 -185.37828 0.56205905 0.43445593 2.2166551 -0.96493394 -185.37828 0 1310600 -185.37829 -185.37829 0.050818795 0.011373825 0.045043476 0.096039083 -185.37829 0 1310700 -185.37829 -185.37829 0.014013113 0.014806192 0.014006804 0.013226343 -185.37829 0 1310800 -185.37829 -185.37829 0.0037857162 0.00019413074 0.0031471862 0.0080158318 -185.37829 0 1310900 -185.37829 -185.37829 0.0054052941 -0.0017265218 0.00072017255 0.017222231 -185.37829 0 1310996 -185.37829 -185.37829 -9.9240569e-05 -0.00020170899 0.0001349727 -0.00023098542 -185.37829 0 Loop time of 9.58368 on 1 procs for 730 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.378147924 -185.378286584 -185.378286584 Force two-norm initial, final = 0.0956729 1.44878e-06 Force max component initial, final = 0.0636723 9.6382e-07 Final line search alpha, max atom move = 1 9.6382e-07 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1041 | 8.1041 | 8.1041 | 0.0 | 84.56 Neigh | 0.67373 | 0.67373 | 0.67373 | 0.0 | 7.03 Comm | 0.2066 | 0.2066 | 0.2066 | 0.0 | 2.16 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.021924 | 0.021924 | 0.021924 | 0.0 | 0.23 Other | | 0.5771 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 1310996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310996 -185.40069 -185.40069 -5.8278037 36.221378 -15.632938 -38.071851 -185.40069 0 1311000 -185.40077 -185.40077 25.11454 39.799175 2.2371942 33.307252 -185.40077 0 1311100 -185.40094 -185.40094 1.1421535 1.743559 2.6717482 -0.98884659 -185.40094 0 1311200 -185.40094 -185.40094 0.014745254 0.052214233 -0.07766209 0.069683617 -185.40094 0 1311300 -185.40094 -185.40094 -0.022336729 0.077448867 0.04687137 -0.19133042 -185.40094 0 1311400 -185.40094 -185.40094 4.4607737e-05 -0.0011013549 -0.0048006838 0.0060358618 -185.40094 0 1311500 -185.40094 -185.40094 -0.0018055178 -0.0081344551 0.0025799818 0.00013791982 -185.40094 0 1311600 -185.40094 -185.40094 2.0871553e-05 7.7588189e-05 2.6340796e-05 -4.1314326e-05 -185.40094 0 1311700 -185.40094 -185.40094 -1.0193618e-05 -8.4540558e-05 4.0891479e-05 1.3068227e-05 -185.40094 0 1311703 -185.40094 -185.40094 3.0962899e-08 1.4353562e-08 1.2513939e-08 6.6021196e-08 -185.40094 0 Loop time of 9.40963 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.400689378 -185.40094495 -185.40094495 Force two-norm initial, final = 0.230773 5.15922e-08 Force max component initial, final = 0.158844 1.641e-08 Final line search alpha, max atom move = 0.5 8.20498e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.17 | 8.17 | 8.17 | 0.0 | 86.83 Neigh | 0.46616 | 0.46616 | 0.46616 | 0.0 | 4.95 Comm | 0.25592 | 0.25592 | 0.25592 | 0.0 | 2.72 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.23 Other | | 0.4954 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 118 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 : 1311703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311703 -185.42959 -185.42959 -10.005775 41.107545 -21.442308 -49.68256 -185.42959 0 1311800 -185.43003 -185.43003 1.2387971 0.26006425 -0.093203224 3.5495304 -185.43003 0 1311900 -185.43004 -185.43004 0.42881307 0.35670724 0.4341976 0.49553436 -185.43004 0 1312000 -185.43004 -185.43004 0.49059201 0.7029283 -0.14544932 0.91429704 -185.43004 0 1312100 -185.43004 -185.43004 -0.27660232 -0.44898739 -0.09069653 -0.29012305 -185.43004 0 1312200 -185.43004 -185.43004 0.054610543 0.075883426 0.076234191 0.011714012 -185.43004 0 1312300 -185.43004 -185.43004 0.10408667 0.13449275 0.078986426 0.098780834 -185.43004 0 1312400 -185.43004 -185.43004 0.0069678585 0.0056534651 0.022276371 -0.007026261 -185.43004 0 1312500 -185.43004 -185.43004 -0.0039263933 -0.012624668 0.014601207 -0.013755719 -185.43004 0 1312600 -185.43004 -185.43004 -0.0012793022 0.0019520889 -0.0029208062 -0.0028691892 -185.43004 0 1312700 -185.43004 -185.43004 -0.00015309041 0.00071915263 -0.00076830266 -0.00041012119 -185.43004 0 1312789 -185.43004 -185.43004 -5.049574e-07 -4.7670377e-05 -3.9548362e-05 8.5703867e-05 -185.43004 0 Loop time of 14.1347 on 1 procs for 1086 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.4295852 -185.430040755 -185.430040755 Force two-norm initial, final = 0.286272 5.29036e-07 Force max component initial, final = 0.207274 3.57588e-07 Final line search alpha, max atom move = 1 3.57588e-07 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.343 | 12.343 | 12.343 | 0.0 | 87.33 Neigh | 0.53306 | 0.53306 | 0.53306 | 0.0 | 3.77 Comm | 0.20582 | 0.20582 | 0.20582 | 0.0 | 1.46 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0022044 | 0.0022044 | 0.0022044 | 0.0 | 0.02 Other | | 1.05 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 122 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 : 1312789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312789 -185.46281 -185.46281 -13.411125 43.477909 -26.299392 -57.411891 -185.46281 0 1312800 -185.4632 -185.4632 20.087571 27.802731 16.692836 15.767146 -185.4632 0 1312900 -185.46338 -185.46338 0.3762382 1.1672997 1.3139516 -1.3525368 -185.46338 0 1313000 -185.46339 -185.46339 -0.0067882556 0.20679117 -0.035771554 -0.19138439 -185.46339 0 1313100 -185.46339 -185.46339 -0.084522044 -0.2631445 -0.37090756 0.38048593 -185.46339 0 1313200 -185.46339 -185.46339 0.0065043457 -0.024935567 0.014675566 0.029773038 -185.46339 0 1313300 -185.46339 -185.46339 3.2701831e-05 0.00049182503 0.00014174006 -0.0005354596 -185.46339 0 1313400 -185.46339 -185.46339 -4.5125093e-05 -6.6967791e-05 -4.8615823e-05 -1.9791665e-05 -185.46339 0 1313495 -185.46339 -185.46339 1.8473175e-08 8.676304e-08 -7.8649413e-08 4.7305899e-08 -185.46339 0 Loop time of 9.4354 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.462808818 -185.463386369 -185.463386369 Force two-norm initial, final = 0.32308 5.34302e-09 Force max component initial, final = 0.239498 1.12483e-09 Final line search alpha, max atom move = 0.5 5.62415e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1596 | 8.1596 | 8.1596 | 0.0 | 86.48 Neigh | 0.62313 | 0.62313 | 0.62313 | 0.0 | 6.60 Comm | 0.2197 | 0.2197 | 0.2197 | 0.0 | 2.33 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.02 Other | | 0.4313 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 122 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 : 1313495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313495 -185.49739 -185.49739 -5.5701905 57.299424 -28.819742 -45.190254 -185.49739 0 1313500 -185.49776 -185.49776 -31.450845 -26.103871 -52.79319 -15.455473 -185.49776 0 1313600 -185.49794 -185.49794 -1.9538723 -4.6595676 -2.6894388 1.4873895 -185.49794 0 1313700 -185.49794 -185.49794 0.069180614 -0.089245395 0.09322079 0.20356645 -185.49794 0 1313800 -185.49794 -185.49794 -0.019323492 -0.13175027 0.010859774 0.062920015 -185.49794 0 1313900 -185.49794 -185.49794 -0.0010772647 -0.20493195 0.028780684 0.17291947 -185.49794 0 1314000 -185.49794 -185.49794 -0.00056357134 0.0009482802 -0.0012728289 -0.0013661653 -185.49794 0 1314090 -185.49794 -185.49794 -6.9755648e-06 3.5477812e-05 -1.4793492e-05 -4.1611015e-05 -185.49794 0 Loop time of 7.86922 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.497392296 -185.497943055 -185.497943055 Force two-norm initial, final = 0.330494 7.08865e-07 Force max component initial, final = 0.238998 2.06336e-07 Final line search alpha, max atom move = 1 2.06336e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.622 | 6.622 | 6.622 | 0.0 | 84.15 Neigh | 0.35594 | 0.35594 | 0.35594 | 0.0 | 4.52 Comm | 0.18304 | 0.18304 | 0.18304 | 0.0 | 2.33 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.02 Other | | 0.7069 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314090 -185.52976 -185.52976 -10.731709 55.260612 -31.789866 -55.665873 -185.52976 0 1314100 -185.53019 -185.53019 7.915733 3.5026362 33.900517 -13.655954 -185.53019 0 1314200 -185.53039 -185.53039 3.1827381 3.9817873 2.9084331 2.657994 -185.53039 0 1314300 -185.5304 -185.5304 0.13033616 0.091181833 0.13373513 0.16609151 -185.5304 0 1314400 -185.5304 -185.5304 0.11113827 0.12240033 0.12768244 0.083332039 -185.5304 0 1314500 -185.5304 -185.5304 0.0071865062 0.028758104 0.00051177495 -0.0077103601 -185.5304 0 1314600 -185.5304 -185.5304 -0.002652132 -0.02136488 0.015502329 -0.0020938451 -185.5304 0 1314700 -185.5304 -185.5304 0.00088488719 -0.0075785588 -0.021624193 0.031857413 -185.5304 0 1314724 -185.5304 -185.5304 0.0025891717 -0.00012951067 0.0053095315 0.0025874943 -185.5304 0 Loop time of 8.75204 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.529758748 -185.53040365 -185.53040365 Force two-norm initial, final = 0.355824 3.42699e-05 Force max component initial, final = 0.232171 2.21466e-05 Final line search alpha, max atom move = 1 2.21466e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3737 | 7.3737 | 7.3737 | 0.0 | 84.25 Neigh | 0.58167 | 0.58167 | 0.58167 | 0.0 | 6.65 Comm | 0.23934 | 0.23934 | 0.23934 | 0.0 | 2.73 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.01 Other | | 0.5557 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 164 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314724 -185.55666 -185.55666 -8.6724515 53.72924 -33.542872 -46.203722 -185.55666 0 1314800 -185.55711 -185.55711 -0.59181366 -0.33339677 -1.0009229 -0.44112136 -185.55711 0 1314900 -185.55713 -185.55713 1.487082 2.3939904 0.94322278 1.1240329 -185.55713 0 1315000 -185.55714 -185.55714 0.004808884 -0.025199389 -0.012538416 0.052164456 -185.55714 0 1315100 -185.55714 -185.55714 0.62520453 0.99293819 0.33798385 0.54469156 -185.55714 0 1315200 -185.55714 -185.55714 0.016554782 0.028218027 0.013831578 0.0076147417 -185.55714 0 1315300 -185.55714 -185.55714 0.0043489615 0.0076646431 0.0025726411 0.0028096002 -185.55714 0 1315400 -185.55714 -185.55714 0.00012162456 0.00028859903 6.0737118e-05 1.5537532e-05 -185.55714 0 1315500 -185.55714 -185.55714 -3.2074576e-06 -8.3338761e-06 -8.9069942e-06 7.6184976e-06 -185.55714 0 1315600 -185.55714 -185.55714 -3.4970625e-07 -2.7343764e-07 -2.1623624e-07 -5.5944489e-07 -185.55714 0 1315700 -185.55714 -185.55714 2.7793499e-08 6.9018587e-08 7.3893532e-08 -5.9531621e-08 -185.55714 0 1315800 -185.55714 -185.55714 -1.3514733e-08 -1.6979782e-08 -2.282357e-08 -7.4084791e-10 -185.55714 0 1315830 -185.55714 -185.55714 -5.9845429e-10 -1.1126955e-09 -1.1781775e-11 -6.7088559e-10 -185.55714 0 Loop time of 14.3281 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.556664625 -185.557137337 -185.557137337 Force two-norm initial, final = 0.329098 1.40538e-11 Force max component initial, final = 0.22406 4.63787e-12 Final line search alpha, max atom move = 1 4.63787e-12 Iterations, force evaluations = 1106 2211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.951 | 11.951 | 11.951 | 0.0 | 83.41 Neigh | 0.7332 | 0.7332 | 0.7332 | 0.0 | 5.12 Comm | 0.37763 | 0.37763 | 0.37763 | 0.0 | 2.64 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.022661 | 0.022661 | 0.022661 | 0.0 | 0.16 Other | | 1.243 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22537 ave 22537 max 22537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22537 Ave neighs/atom = 194.284 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315830 -185.57434 -185.57434 -11.641108 45.329046 -35.604745 -44.647625 -185.57434 0 1315900 -185.57461 -185.57461 -3.1086356 -2.861338 -4.5874305 -1.8771382 -185.57461 0 1316000 -185.57463 -185.57463 -0.61964062 -0.551033 -0.52963089 -0.77825799 -185.57463 0 1316100 -185.57463 -185.57463 -0.013512041 -0.31296158 -0.16189945 0.43432491 -185.57463 0 1316200 -185.57463 -185.57463 -0.12635949 -0.11750516 -0.095619284 -0.16595403 -185.57463 0 1316300 -185.57463 -185.57463 2.7561832e-05 0.00074070251 -0.00041291119 -0.00024510582 -185.57463 0 1316400 -185.57463 -185.57463 1.2150535e-05 1.655111e-05 1.6030359e-05 3.8701372e-06 -185.57463 0 1316485 -185.57463 -185.57463 1.6919406e-06 1.9698943e-06 1.9183072e-06 1.1876203e-06 -185.57463 0 Loop time of 8.7661 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.574343715 -185.574631109 -185.574631109 Force two-norm initial, final = 0.305165 1.25156e-08 Force max component initial, final = 0.189005 8.21035e-09 Final line search alpha, max atom move = 1 8.21035e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5629 | 7.5629 | 7.5629 | 0.0 | 86.27 Neigh | 0.52957 | 0.52957 | 0.52957 | 0.0 | 6.04 Comm | 0.1721 | 0.1721 | 0.1721 | 0.0 | 1.96 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 0.02 Other | | 0.4999 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 124 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 : 1316485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316485 -185.57932 -185.57932 -1.3107478 38.412567 -32.858087 -9.4867229 -185.57932 0 1316500 -185.57937 -185.57937 -1.3727914 -1.2569835 -1.1183608 -1.7430298 -185.57937 0 1316600 -185.57937 -185.57937 -0.1063086 -0.27340579 0.53796474 -0.58348474 -185.57937 0 1316700 -185.57937 -185.57937 -0.028055113 0.079870357 0.0027343064 -0.16677 -185.57937 0 1316800 -185.57937 -185.57937 -0.19020664 0.04090604 -0.39211582 -0.21941014 -185.57937 0 1316900 -185.57937 -185.57937 -0.0013206056 -0.0060180259 -0.0037703421 0.0058265512 -185.57937 0 1317000 -185.57937 -185.57937 7.1157803e-05 6.3851233e-05 0.0001260335 2.3588673e-05 -185.57937 0 1317005 -185.57937 -185.57937 -0.0036727945 -0.0041629891 -0.0038229242 -0.0030324701 -185.57937 0 Loop time of 6.57379 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.579315443 -185.579374015 -185.579374015 Force two-norm initial, final = 0.214633 2.6847e-05 Force max component initial, final = 0.16015 1.73519e-05 Final line search alpha, max atom move = 1 1.73519e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9886 | 5.9886 | 5.9886 | 0.0 | 91.10 Neigh | 0.0074544 | 0.0074544 | 0.0074544 | 0.0 | 0.11 Comm | 0.15315 | 0.15315 | 0.15315 | 0.0 | 2.33 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.02 Other | | 0.4233 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317005 -185.5693 -185.5693 -6.6113112 19.664521 -40.431595 0.93313981 -185.5693 0 1317100 -185.56938 -185.56938 -0.038251723 0.19627839 -0.10950075 -0.20153281 -185.56938 0 1317200 -185.56938 -185.56938 0.062577614 -0.51893625 0.77512606 -0.068456965 -185.56938 0 1317300 -185.56938 -185.56938 0.00025635314 -0.0012730384 0.0022088717 -0.00016677386 -185.56938 0 1317400 -185.56938 -185.56938 5.9168694e-05 3.754096e-05 7.0426094e-05 6.9539026e-05 -185.56938 0 1317488 -185.56938 -185.56938 9.5767592e-06 8.8660499e-06 1.12135e-05 8.6507279e-06 -185.56938 0 Loop time of 6.19714 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.569298051 -185.569379234 -185.569379234 Force two-norm initial, final = 0.187991 7.01897e-08 Force max component initial, final = 0.168566 4.67587e-08 Final line search alpha, max atom move = 1 4.67587e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5834 | 5.5834 | 5.5834 | 0.0 | 90.10 Neigh | 0.062429 | 0.062429 | 0.062429 | 0.0 | 1.01 Comm | 0.20211 | 0.20211 | 0.20211 | 0.0 | 3.26 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.02 Other | | 0.3481 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22560 ave 22560 max 22560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22560 Ave neighs/atom = 194.483 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317488 -185.5435 -185.5435 12.788089 16.766903 -23.045744 44.643106 -185.5435 0 1317500 -185.54377 -185.54377 0.94608621 1.1155141 1.2934056 0.42933899 -185.54377 0 1317600 -185.54386 -185.54386 1.5970271 2.1280405 1.7401589 0.92288191 -185.54386 0 1317700 -185.54386 -185.54386 -0.10808067 0.034285203 -0.17106417 -0.18746306 -185.54386 0 1317800 -185.54386 -185.54386 0.026775677 -0.078783306 0.10554637 0.053563963 -185.54386 0 1317900 -185.54386 -185.54386 0.0048018067 0.1974829 -0.094490396 -0.088587089 -185.54386 0 1318000 -185.54386 -185.54386 -0.0039147945 0.00022344503 0.0027903017 -0.01475813 -185.54386 0 1318100 -185.54386 -185.54386 -0.00056215183 -0.00030117839 -0.00020981245 -0.0011754647 -185.54386 0 1318200 -185.54386 -185.54386 -6.7015945e-08 -3.8377481e-07 -4.1956196e-07 6.0228894e-07 -185.54386 0 1318300 -185.54386 -185.54386 -2.8526026e-09 -1.8689469e-09 -1.8286599e-09 -4.8602009e-09 -185.54386 0 1318400 -185.54386 -185.54386 1.657849e-09 3.8540101e-09 3.3047499e-09 -2.1852131e-09 -185.54386 0 1318406 -185.54386 -185.54386 4.0492692e-10 -1.7354913e-09 1.9324425e-09 1.0178296e-09 -185.54386 0 Loop time of 11.7641 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.543500895 -185.543864103 -185.543864103 Force two-norm initial, final = 0.223924 1.72372e-11 Force max component initial, final = 0.186114 8.0582e-12 Final line search alpha, max atom move = 1 8.0582e-12 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 87.85 Neigh | 0.31186 | 0.31186 | 0.31186 | 0.0 | 2.65 Comm | 0.30815 | 0.30815 | 0.30815 | 0.0 | 2.62 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.02 Other | | 0.8074 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 1318406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318406 -185.50279 -185.50279 19.876312 -4.9306843 -19.728051 84.287672 -185.50279 0 1318500 -185.50377 -185.50377 0.91566668 2.2633028 1.3937706 -0.91007336 -185.50377 0 1318600 -185.50379 -185.50379 0.039931172 0.11679528 0.24903404 -0.24603581 -185.50379 0 1318700 -185.5038 -185.5038 0.16109871 -0.030411476 0.55913884 -0.045431227 -185.5038 0 1318800 -185.5038 -185.5038 0.0017773516 -0.0047018881 -0.0089748676 0.01900881 -185.5038 0 1318900 -185.5038 -185.5038 0.00084735479 -0.0003628424 0.0033470972 -0.00044219045 -185.5038 0 1319000 -185.5038 -185.5038 0.00020141681 0.00030874506 0.00039028854 -9.4783176e-05 -185.5038 0 1319100 -185.5038 -185.5038 5.0618816e-07 6.5881224e-07 4.1619582e-07 4.4355642e-07 -185.5038 0 1319133 -185.5038 -185.5038 -3.9945527e-07 -3.9694882e-07 -4.0507051e-07 -3.9634649e-07 -185.5038 0 Loop time of 10.1362 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 = -185.502794512 -185.50380147 -185.50380147 Force two-norm initial, final = 0.366324 2.97018e-09 Force max component initial, final = 0.351428 1.68934e-09 Final line search alpha, max atom move = 1 1.68934e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5654 | 8.5654 | 8.5654 | 0.0 | 84.50 Neigh | 0.79237 | 0.79237 | 0.79237 | 0.0 | 7.82 Comm | 0.15401 | 0.15401 | 0.15401 | 0.0 | 1.52 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.021987 | 0.021987 | 0.021987 | 0.0 | 0.22 Other | | 0.6021 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 228 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319133 -185.44991 -185.44991 18.182666 -20.920673 -17.846979 93.315649 -185.44991 0 1319200 -185.45141 -185.45141 -0.73614073 -0.0092979366 -0.10554019 -2.0935841 -185.45141 0 1319300 -185.45147 -185.45147 -1.0065452 0.24532872 -1.8156829 -1.4492814 -185.45147 0 1319400 -185.45148 -185.45148 -0.90281476 -0.43108877 -1.412231 -0.86512453 -185.45148 0 1319500 -185.45148 -185.45148 0.01390185 0.052745211 -0.027583848 0.016544186 -185.45148 0 1319600 -185.45148 -185.45148 0.02688278 0.027819205 0.037290914 0.015538222 -185.45148 0 1319700 -185.45148 -185.45148 0.0003379173 0.00033619839 0.00070981647 -3.2262955e-05 -185.45148 0 1319743 -185.45148 -185.45148 -0.0011473438 0.00026523463 -0.0025298455 -0.0011774204 -185.45148 0 Loop time of 8.37253 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.44990656 -185.451477671 -185.451477671 Force two-norm initial, final = 0.412688 1.17276e-05 Force max component initial, final = 0.389137 1.05524e-05 Final line search alpha, max atom move = 1 1.05524e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8186 | 6.8186 | 6.8186 | 0.0 | 81.44 Neigh | 0.79619 | 0.79619 | 0.79619 | 0.0 | 9.51 Comm | 0.2742 | 0.2742 | 0.2742 | 0.0 | 3.27 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.26 Other | | 0.4616 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 1319743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319743 -185.38872 -185.38872 27.315953 -26.932923 -6.0089799 114.88976 -185.38872 0 1319800 -185.3907 -185.3907 -6.3138589 -9.2144406 -10.395999 0.66886276 -185.3907 0 1319900 -185.39081 -185.39081 -0.71336444 -1.3423359 -0.31411229 -0.4836451 -185.39081 0 1320000 -185.39084 -185.39084 0.039866553 0.070136451 -0.028890216 0.078353423 -185.39084 0 1320100 -185.39084 -185.39084 -0.31983454 -0.40567254 -0.3180003 -0.23583077 -185.39084 0 1320200 -185.39084 -185.39084 0.0057294805 0.005568201 0.0058973432 0.0057228973 -185.39084 0 1320300 -185.39084 -185.39084 -0.0011056755 0.00027104135 -0.0043113786 0.00072331086 -185.39084 0 1320307 -185.39084 -185.39084 -9.3967309e-05 -6.8315682e-05 2.7858467e-05 -0.00024144471 -185.39084 0 Loop time of 8.06757 on 1 procs for 564 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 = -185.388717226 -185.390839383 -185.390839383 Force two-norm initial, final = 0.501011 1.64351e-06 Force max component initial, final = 0.479207 1.00691e-06 Final line search alpha, max atom move = 1 1.00691e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5008 | 6.5008 | 6.5008 | 0.0 | 80.58 Neigh | 0.90251 | 0.90251 | 0.90251 | 0.0 | 11.19 Comm | 0.2471 | 0.2471 | 0.2471 | 0.0 | 3.06 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.01 Other | | 0.4157 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 213 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 : 1320307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320307 -185.32331 -185.32331 27.070285 -35.876375 -7.4285989 124.51583 -185.32331 0 1320400 -185.32562 -185.32562 3.1777379 2.9860031 1.1302167 5.416994 -185.32562 0 1320500 -185.32573 -185.32573 2.1167656 -1.9583263 -0.27838027 8.5870035 -185.32573 0 1320600 -185.32577 -185.32577 1.1082066 0.25827834 -0.41495601 3.4812975 -185.32577 0 1320700 -185.32578 -185.32578 1.4021011 2.606205 0.86836039 0.73173797 -185.32578 0 1320800 -185.32578 -185.32578 -0.29428191 0.12745566 -0.67908258 -0.33121881 -185.32578 0 1320900 -185.32578 -185.32578 -0.18456424 0.12697941 -0.28833331 -0.39233882 -185.32578 0 1321000 -185.32578 -185.32578 -0.011995362 -0.022609212 0.0020690514 -0.015445925 -185.32578 0 1321100 -185.32578 -185.32578 -0.00064237414 -0.0018912457 -0.0026462152 0.0026103385 -185.32578 0 1321200 -185.32578 -185.32578 -2.853804e-05 -4.4571181e-05 -2.0249418e-05 -2.0793522e-05 -185.32578 0 1321300 -185.32578 -185.32578 -1.2863729e-05 -2.7629045e-05 1.8524198e-06 -1.2814563e-05 -185.32578 0 1321400 -185.32578 -185.32578 -3.2968016e-07 -2.8522002e-07 -3.6912593e-07 -3.3469453e-07 -185.32578 0 1321476 -185.32578 -185.32578 -3.3587937e-08 -5.6874737e-08 -2.9212149e-08 -1.4676923e-08 -185.32578 0 Loop time of 17.625 on 1 procs for 1169 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 = -185.323310047 -185.325784581 -185.325784581 Force two-norm initial, final = 0.550125 2.74287e-10 Force max component initial, final = 0.519523 2.37433e-10 Final line search alpha, max atom move = 1 2.37433e-10 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.217 | 13.217 | 13.217 | 0.0 | 74.99 Neigh | 2.619 | 2.619 | 2.619 | 0.0 | 14.86 Comm | 0.69465 | 0.69465 | 0.69465 | 0.0 | 3.94 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.039178 | 0.039178 | 0.039178 | 0.0 | 0.22 Other | | 1.055 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 581 Dangerous builds = 503 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321476 -185.25716 -185.25716 25.704963 -42.534209 -4.6477951 124.29689 -185.25716 0 1321500 -185.25921 -185.25921 -9.0983765 -9.0350037 -15.187761 -3.072365 -185.25921 0 1321600 -185.25948 -185.25948 -2.7912868 -0.98744761 -1.6895197 -5.696893 -185.25948 0 1321700 -185.25948 -185.25948 0.45787901 0.29349188 0.4161614 0.66398376 -185.25948 0 1321800 -185.25949 -185.25949 0.13726359 0.020826507 0.018751579 0.37221267 -185.25949 0 1321900 -185.25949 -185.25949 -0.0007936093 -0.050237222 -0.016881257 0.06473765 -185.25949 0 1322000 -185.25949 -185.25949 -0.014659486 -0.013305066 0.037611984 -0.068285378 -185.25949 0 1322100 -185.25949 -185.25949 0.0038473665 -0.020766692 0.0043630285 0.027945763 -185.25949 0 1322200 -185.25949 -185.25949 -0.032843292 -0.038096414 -0.015040644 -0.04539282 -185.25949 0 1322300 -185.25949 -185.25949 8.6219285e-07 -3.9017221e-05 5.9360283e-05 -1.7756484e-05 -185.25949 0 1322307 -185.25949 -185.25949 5.3564635e-07 -7.2584297e-07 1.0519897e-06 1.2807923e-06 -185.25949 0 Loop time of 11.4593 on 1 procs for 831 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 = -185.257159622 -185.259486796 -185.259486796 Force two-norm initial, final = 0.557315 1.0012e-07 Force max component initial, final = 0.518769 2.20926e-08 Final line search alpha, max atom move = 1 2.20926e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6867 | 9.6867 | 9.6867 | 0.0 | 84.53 Neigh | 0.6183 | 0.6183 | 0.6183 | 0.0 | 5.40 Comm | 0.39058 | 0.39058 | 0.39058 | 0.0 | 3.41 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.002234 | 0.002234 | 0.002234 | 0.0 | 0.02 Other | | 0.7612 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 1322307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322307 -185.28192 -185.28192 -9.6229077 -1.782299 15.611226 -42.69765 -185.28192 0 1322400 -185.2822 -185.2822 -1.1806601 -0.75253593 -0.89442639 -1.8950181 -185.2822 0 1322500 -185.28221 -185.28221 0.015508907 0.088463069 0.025686077 -0.067622426 -185.28221 0 1322600 -185.28221 -185.28221 -0.031057481 -0.05368096 -0.042956562 0.0034650782 -185.28221 0 1322700 -185.28221 -185.28221 0.14552149 0.12927587 -0.066908485 0.37419707 -185.28221 0 1322800 -185.28221 -185.28221 -0.051137798 -0.087125784 -0.090614343 0.024326732 -185.28221 0 1322900 -185.28221 -185.28221 0.0070932701 -0.0077946175 -0.0067142723 0.0357887 -185.28221 0 1323000 -185.28221 -185.28221 0.0016340974 0.0015765295 0.0014604717 0.001865291 -185.28221 0 1323100 -185.28221 -185.28221 -5.6539861e-05 -9.2076509e-05 -0.00010232693 2.4783862e-05 -185.28221 0 1323155 -185.28221 -185.28221 2.1622484e-07 9.5784419e-07 1.0844026e-06 -1.3935723e-06 -185.28221 0 Loop time of 11.5751 on 1 procs for 848 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 = -185.28192151 -185.282206573 -185.282206573 Force two-norm initial, final = 0.19286 1.09478e-08 Force max component initial, final = 0.178249 5.81805e-09 Final line search alpha, max atom move = 1 5.81805e-09 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.254 | 10.254 | 10.254 | 0.0 | 88.58 Neigh | 0.3567 | 0.3567 | 0.3567 | 0.0 | 3.08 Comm | 0.30535 | 0.30535 | 0.30535 | 0.0 | 2.64 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.018146 | 0.018146 | 0.018146 | 0.0 | 0.16 Other | | 0.6409 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323155 -185.21875 -185.21875 17.902377 -55.748803 -2.1185506 111.57448 -185.21875 0 1323200 -185.22055 -185.22055 1.8653445 3.1643843 0.8711389 1.5605101 -185.22055 0 1323300 -185.22066 -185.22066 -4.3995523 -6.5544066 -6.4578347 -0.18641544 -185.22066 0 1323400 -185.22067 -185.22067 0.14159956 0.29231694 -0.071591205 0.20407293 -185.22067 0 1323500 -185.22067 -185.22067 -0.033751378 -0.22476608 -0.21413963 0.33765158 -185.22067 0 1323600 -185.22067 -185.22067 -5.5801919e-05 0.00024784297 -0.00024779666 -0.00016745207 -185.22067 0 1323700 -185.22067 -185.22067 -0.00013287324 -0.0001779257 -0.00010328015 -0.00011741387 -185.22067 0 1323800 -185.22067 -185.22067 -1.1293794e-06 -1.2253392e-06 -1.0232343e-06 -1.1395646e-06 -185.22067 0 1323860 -185.22067 -185.22067 -4.5326773e-09 -6.700942e-09 2.0934587e-09 -8.9905485e-09 -185.22067 0 Loop time of 10.2695 on 1 procs for 705 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 = -185.218748042 -185.220671115 -185.220671115 Force two-norm initial, final = 0.52839 1.32275e-09 Force max component initial, final = 0.465743 2.96464e-10 Final line search alpha, max atom move = 1 2.96464e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4755 | 8.4755 | 8.4755 | 0.0 | 82.53 Neigh | 0.79842 | 0.79842 | 0.79842 | 0.0 | 7.77 Comm | 0.24894 | 0.24894 | 0.24894 | 0.0 | 2.42 Output | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.20 Modify | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.02 Other | | 0.7244 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 212 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 : 1323860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323860 -185.16244 -185.16244 18.132724 -51.043935 -3.2368704 108.67898 -185.16244 0 1323900 -185.16402 -185.16402 -6.6502194 -7.9958258 -8.9718001 -2.9830321 -185.16402 0 1324000 -185.16416 -185.16416 0.45253338 -0.29468112 0.39368043 1.2586008 -185.16416 0 1324100 -185.1642 -185.1642 -0.28783027 -0.32270656 -0.45257638 -0.088207869 -185.1642 0 1324200 -185.1642 -185.1642 -0.99090381 -1.0302508 -1.4292198 -0.51324085 -185.1642 0 1324300 -185.1642 -185.1642 0.0011108068 0.00040239459 0.001486267 0.0014437588 -185.1642 0 1324392 -185.1642 -185.1642 -0.00082168586 -0.0013694692 -0.00033070862 -0.00076487977 -185.1642 0 Loop time of 7.54662 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.162438838 -185.164202684 -185.164202684 Force two-norm initial, final = 0.508325 7.15024e-06 Force max component initial, final = 0.453741 5.72033e-06 Final line search alpha, max atom move = 1 5.72033e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2245 | 6.2245 | 6.2245 | 0.0 | 82.48 Neigh | 0.68449 | 0.68449 | 0.68449 | 0.0 | 9.07 Comm | 0.27196 | 0.27196 | 0.27196 | 0.0 | 3.60 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.28 Other | | 0.344 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 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 : 1324392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324392 -185.11373 -185.11373 13.401396 -46.736248 -3.629128 90.569565 -185.11373 0 1324400 -185.11462 -185.11462 -20.743802 13.82896 -43.065748 -32.994618 -185.11462 0 1324500 -185.11498 -185.11498 0.71402588 -0.89024935 0.503594 2.528733 -185.11498 0 1324600 -185.115 -185.115 -0.002421541 -0.056154899 -0.15415292 0.2030432 -185.115 0 1324700 -185.115 -185.115 -0.15233524 -0.10992551 -0.31588037 -0.031199834 -185.115 0 1324800 -185.115 -185.115 -0.027452382 -0.0081466997 -0.0017066618 -0.072503784 -185.115 0 1324900 -185.115 -185.115 -0.0017273861 0.0076749206 0.0072789254 -0.020136004 -185.115 0 1325000 -185.115 -185.115 0.0044890233 0.0082815488 0.012217928 -0.0070324065 -185.115 0 1325037 -185.115 -185.115 -0.0039638448 0.0020824164 -0.0030952509 -0.0108787 -185.115 0 Loop time of 8.64621 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.113730428 -185.115000714 -185.115000714 Force two-norm initial, final = 0.432075 5.00468e-05 Force max component initial, final = 0.378219 4.54233e-05 Final line search alpha, max atom move = 1 4.54233e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5075 | 7.5075 | 7.5075 | 0.0 | 86.83 Neigh | 0.43014 | 0.43014 | 0.43014 | 0.0 | 4.97 Comm | 0.15127 | 0.15127 | 0.15127 | 0.0 | 1.75 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.02 Other | | 0.5557 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325037 -185.07383 -185.07383 16.21906 -40.579268 4.9188451 84.317602 -185.07383 0 1325100 -185.07477 -185.07477 -2.7027393 -2.7120004 4.1661667 -9.5623841 -185.07477 0 1325200 -185.07481 -185.07481 0.39687429 0.81278321 0.78744617 -0.40960652 -185.07481 0 1325300 -185.07482 -185.07482 -0.41026764 -0.53732692 -0.4505427 -0.2429333 -185.07482 0 1325400 -185.07482 -185.07482 0.022990047 0.05399405 -0.10512583 0.12010192 -185.07482 0 1325500 -185.07482 -185.07482 -0.051168843 -0.070722616 0.041463456 -0.12424737 -185.07482 0 1325561 -185.07482 -185.07482 0.0008877413 0.00029134414 -0.0034478709 0.0058197506 -185.07482 0 Loop time of 7.46662 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.073832228 -185.074816513 -185.074816513 Force two-norm initial, final = 0.396252 2.83446e-05 Force max component initial, final = 0.352176 2.43058e-05 Final line search alpha, max atom move = 1 2.43058e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.786 | 5.786 | 5.786 | 0.0 | 77.49 Neigh | 0.94003 | 0.94003 | 0.94003 | 0.0 | 12.59 Comm | 0.26396 | 0.26396 | 0.26396 | 0.0 | 3.54 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.01 Other | | 0.4754 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 190 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 : 1325561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325561 -185.04355 -185.04355 4.7968132 -40.672461 0.24331938 54.819581 -185.04355 0 1325600 -185.04398 -185.04398 0.10898658 2.3196637 -1.866199 -0.12650498 -185.04398 0 1325700 -185.04403 -185.04403 -0.21983596 -0.6750775 -0.045634902 0.06120451 -185.04403 0 1325800 -185.04403 -185.04403 0.066761991 0.26016926 0.16686079 -0.22674408 -185.04403 0 1325900 -185.04403 -185.04403 0.18720675 0.23497575 0.27203447 0.054610033 -185.04403 0 1326000 -185.04403 -185.04403 -0.01911528 -0.01797399 -0.012145857 -0.027225992 -185.04403 0 1326100 -185.04403 -185.04403 -0.0093943136 -0.01334656 0.0019083172 -0.016744698 -185.04403 0 1326200 -185.04403 -185.04403 -0.00051518076 -0.00026286447 -0.0004386305 -0.00084404731 -185.04403 0 1326300 -185.04403 -185.04403 -0.00028397313 -0.000211186 -0.00026149015 -0.00037924325 -185.04403 0 1326327 -185.04403 -185.04403 -4.1953697e-07 -1.6257875e-06 -9.1516401e-07 1.2823406e-06 -185.04403 0 Loop time of 10.0156 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.043548606 -185.044030145 -185.044030145 Force two-norm initial, final = 0.288698 5.91376e-08 Force max component initial, final = 0.229017 1.2643e-08 Final line search alpha, max atom move = 0.5 6.32151e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6086 | 8.6086 | 8.6086 | 0.0 | 85.95 Neigh | 0.61839 | 0.61839 | 0.61839 | 0.0 | 6.17 Comm | 0.20473 | 0.20473 | 0.20473 | 0.0 | 2.04 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.02 Other | | 0.582 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 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 : 1326327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326327 -185.02372 -185.02372 2.9674529 -30.199264 0.81018267 38.29144 -185.02372 0 1326400 -185.02393 -185.02393 0.84704677 1.7888241 0.91742683 -0.16511058 -185.02393 0 1326500 -185.02394 -185.02394 -0.064360198 -0.0020037007 -0.19203397 0.00095707894 -185.02394 0 1326600 -185.02394 -185.02394 -0.01284833 -0.020785936 0.0016800446 -0.019439097 -185.02394 0 1326700 -185.02394 -185.02394 -6.7121189e-07 -1.7519425e-05 -1.6761641e-05 3.2267431e-05 -185.02394 0 1326743 -185.02394 -185.02394 3.7182307e-06 1.7782021e-06 3.7337473e-06 5.6427427e-06 -185.02394 0 Loop time of 5.40703 on 1 procs for 416 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.023719249 -185.023937816 -185.023937816 Force two-norm initial, final = 0.205957 1.34722e-07 Force max component initial, final = 0.159987 3.02439e-08 Final line search alpha, max atom move = 0.5 1.5122e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.705 | 4.705 | 4.705 | 0.0 | 87.02 Neigh | 0.29327 | 0.29327 | 0.29327 | 0.0 | 5.42 Comm | 0.064819 | 0.064819 | 0.064819 | 0.0 | 1.20 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.02 Other | | 0.343 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 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 : 1326743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326743 -185.0147 -185.0147 9.2518812 -6.4310462 7.6042337 26.582456 -185.0147 0 1326800 -185.01478 -185.01478 0.12310228 -0.41607143 -0.22755004 1.0129283 -185.01478 0 1326900 -185.01478 -185.01478 0.10847446 0.032937258 0.077440258 0.21504588 -185.01478 0 1327000 -185.01478 -185.01478 -0.13156939 -0.24106362 -0.13951755 -0.014127003 -185.01478 0 1327100 -185.01478 -185.01478 9.5209939e-06 4.0321637e-05 -0.00011296038 0.00010120173 -185.01478 0 1327200 -185.01478 -185.01478 4.0948602e-08 2.845076e-07 5.2629598e-07 -6.8795777e-07 -185.01478 0 1327212 -185.01478 -185.01478 3.684952e-07 1.3862359e-06 1.2475139e-06 -1.5282642e-06 -185.01478 0 Loop time of 6.05871 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.014701311 -185.014782055 -185.014782055 Force two-norm initial, final = 0.119716 1.93577e-08 Force max component initial, final = 0.111071 6.38565e-09 Final line search alpha, max atom move = 1 6.38565e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3476 | 5.3476 | 5.3476 | 0.0 | 88.26 Neigh | 0.1648 | 0.1648 | 0.1648 | 0.0 | 2.72 Comm | 0.099993 | 0.099993 | 0.099993 | 0.0 | 1.65 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.021389 | 0.021389 | 0.021389 | 0.0 | 0.35 Other | | 0.4247 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327212 -185.01691 -185.01691 5.2257575 6.0828013 7.7397467 1.8547244 -185.01691 0 1327300 -185.01692 -185.01692 0.026156397 0.039995454 -0.080707935 0.11918167 -185.01692 0 1327400 -185.01692 -185.01692 0.007388093 -0.0070406603 -0.0088560003 0.03806094 -185.01692 0 1327500 -185.01692 -185.01692 -0.0014064041 0.0093048736 0.0028855449 -0.016409631 -185.01692 0 1327600 -185.01692 -185.01692 -0.00017284967 -0.00016869269 -0.00017090805 -0.00017894825 -185.01692 0 1327700 -185.01692 -185.01692 1.7802452e-06 1.9097514e-06 1.958955e-06 1.4720291e-06 -185.01692 0 1327800 -185.01692 -185.01692 -1.4958887e-08 4.7930521e-09 4.0510525e-09 -5.3720765e-08 -185.01692 0 1327900 -185.01692 -185.01692 1.0533946e-07 7.5339315e-08 9.1494351e-08 1.4918473e-07 -185.01692 0 1327958 -185.01692 -185.01692 -1.5752231e-09 7.3050371e-11 -1.348357e-09 -3.4503625e-09 -185.01692 0 Loop time of 9.48571 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.01691202 -185.016922464 -185.016922464 Force two-norm initial, final = 0.042205 5.04249e-11 Force max component initial, final = 0.0323422 1.44187e-11 Final line search alpha, max atom move = 1 1.44187e-11 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5956 | 8.5956 | 8.5956 | 0.0 | 90.62 Neigh | 0.22041 | 0.22041 | 0.22041 | 0.0 | 2.32 Comm | 0.20764 | 0.20764 | 0.20764 | 0.0 | 2.19 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 0.02 Other | | 0.4603 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327958 -185.03018 -185.03018 5.3348407 17.447661 3.9511645 -5.3943036 -185.03018 0 1328000 -185.03024 -185.03024 0.25945306 0.22806706 0.23256063 0.31773149 -185.03024 0 1328100 -185.03024 -185.03024 0.2661465 0.36072537 0.38887265 0.048841478 -185.03024 0 1328200 -185.03024 -185.03024 0.11431092 0.013515925 0.053008014 0.27640883 -185.03024 0 1328300 -185.03024 -185.03024 -0.0096600226 -0.0297052 -0.03286584 0.033590972 -185.03024 0 1328400 -185.03024 -185.03024 0.0004710548 0.0020040711 7.609385e-05 -0.00066700056 -185.03024 0 1328500 -185.03024 -185.03024 -6.3895794e-05 -0.00011755985 -0.00010710935 3.2981818e-05 -185.03024 0 1328600 -185.03024 -185.03024 8.8860778e-06 1.2625919e-05 1.6272516e-05 -2.2402016e-06 -185.03024 0 1328680 -185.03024 -185.03024 -6.5746206e-09 1.0772459e-08 1.596687e-08 -4.646319e-08 -185.03024 0 Loop time of 9.10427 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.030182073 -185.030239596 -185.030239596 Force two-norm initial, final = 0.0799623 7.9255e-09 Force max component initial, final = 0.0729119 2.05002e-09 Final line search alpha, max atom move = 1 2.05002e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1098 | 8.1098 | 8.1098 | 0.0 | 89.08 Neigh | 0.072902 | 0.072902 | 0.072902 | 0.0 | 0.80 Comm | 0.25041 | 0.25041 | 0.25041 | 0.0 | 2.75 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 0.02 Other | | 0.6694 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328680 -185.05416 -185.05416 -0.49342646 34.222477 3.6884057 -39.391162 -185.05416 0 1328700 -185.05439 -185.05439 3.5852889 -1.6517156 9.6709924 2.73659 -185.05439 0 1328800 -185.05443 -185.05443 0.30143952 0.19926531 0.35596212 0.34909113 -185.05443 0 1328900 -185.05443 -185.05443 -0.30100052 -0.33107064 -0.34177553 -0.23015537 -185.05443 0 1329000 -185.05443 -185.05443 -0.031220971 -0.062382503 0.072252078 -0.10353249 -185.05443 0 1329100 -185.05443 -185.05443 -0.0019446392 -0.0050713071 -0.0044221739 0.0036595635 -185.05443 0 1329200 -185.05443 -185.05443 -0.0012065582 -0.00024434133 -0.0001093154 -0.003266018 -185.05443 0 1329300 -185.05443 -185.05443 0.0057288001 0.0034050525 0.0044435457 0.0093378022 -185.05443 0 1329367 -185.05443 -185.05443 -0.0019193497 0.0005801927 -0.0043432955 -0.0019949463 -185.05443 0 Loop time of 8.77234 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.054160663 -185.054426823 -185.054426823 Force two-norm initial, final = 0.221082 2.03138e-05 Force max component initial, final = 0.164617 1.8151e-05 Final line search alpha, max atom move = 1 1.8151e-05 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6993 | 7.6993 | 7.6993 | 0.0 | 87.77 Neigh | 0.2266 | 0.2266 | 0.2266 | 0.0 | 2.58 Comm | 0.26189 | 0.26189 | 0.26189 | 0.0 | 2.99 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.02 Other | | 0.5829 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 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 : 1329367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329367 -185.08802 -185.08802 -9.9229978 32.014691 -2.8709745 -58.91271 -185.08802 0 1329400 -185.08855 -185.08855 -2.257496 2.0040291 0.73165497 -9.508172 -185.08855 0 1329500 -185.08863 -185.08863 1.7922018 3.1251878 3.287501 -1.0360834 -185.08863 0 1329600 -185.08865 -185.08865 0.96169867 2.2826096 2.0855052 -1.4830188 -185.08865 0 1329700 -185.08867 -185.08867 0.62945873 1.2657836 1.3279255 -0.70533298 -185.08867 0 1329800 -185.08867 -185.08867 -1.2785908 -3.5601874 0.12285315 -0.39843815 -185.08867 0 1329900 -185.08868 -185.08868 -0.057108163 -0.12939273 -0.090668112 0.048736353 -185.08868 0 1330000 -185.08868 -185.08868 0.012644984 0.011987915 0.016582452 0.0093645856 -185.08868 0 1330094 -185.08868 -185.08868 -0.0042799561 0.0024093782 -0.0044823609 -0.010766886 -185.08868 0 Loop time of 11.6919 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.088022283 -185.088678481 -185.088678481 Force two-norm initial, final = 0.284738 5.01643e-05 Force max component initial, final = 0.246192 4.49978e-05 Final line search alpha, max atom move = 1 4.49978e-05 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.272 | 8.272 | 8.272 | 0.0 | 70.75 Neigh | 2.2519 | 2.2519 | 2.2519 | 0.0 | 19.26 Comm | 0.46004 | 0.46004 | 0.46004 | 0.0 | 3.93 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.01 Other | | 0.7061 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 533 Dangerous builds = 435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330094 -185.13084 -185.13084 -22.936089 32.537056 -10.023159 -91.322165 -185.13084 0 1330100 -185.13153 -185.13153 -18.310454 -8.2996669 -26.659725 -19.97197 -185.13153 0 1330200 -185.13189 -185.13189 2.3421858 0.76318634 0.45173964 5.8116314 -185.13189 0 1330300 -185.13195 -185.13195 1.7760708 0.96949934 1.2617807 3.0969323 -185.13195 0 1330400 -185.13197 -185.13197 1.3945945 0.9820009 0.78302927 2.4187534 -185.13197 0 1330500 -185.13197 -185.13197 0.038402891 -0.042937972 0.076189384 0.08195726 -185.13197 0 1330600 -185.13197 -185.13197 0.16453262 0.085926318 0.24070394 0.16696762 -185.13197 0 1330700 -185.13197 -185.13197 -0.019244124 -0.020340196 0.0069570613 -0.044349238 -185.13197 0 1330800 -185.13197 -185.13197 0.04635838 0.050090656 0.047028806 0.041955678 -185.13197 0 1330900 -185.13197 -185.13197 0.0052188409 0.0069830841 0.0025655365 0.0061079019 -185.13197 0 1331000 -185.13197 -185.13197 1.1102065e-05 -3.3358246e-05 -3.9485128e-05 0.00010614957 -185.13197 0 1331063 -185.13197 -185.13197 -9.1964865e-08 -3.4988209e-07 1.8837253e-07 -1.1438503e-07 -185.13197 0 Loop time of 14.2933 on 1 procs for 969 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 = -185.130839289 -185.131971367 -185.131971367 Force two-norm initial, final = 0.412202 6.53278e-09 Force max component initial, final = 0.381578 1.56487e-09 Final line search alpha, max atom move = 1 1.56487e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.955 | 10.955 | 10.955 | 0.0 | 76.65 Neigh | 2.044 | 2.044 | 2.044 | 0.0 | 14.30 Comm | 0.55641 | 0.55641 | 0.55641 | 0.0 | 3.89 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.001986 | 0.001986 | 0.001986 | 0.0 | 0.01 Other | | 0.7353 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 456 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331063 -185.18191 -185.18191 -27.634541 34.041473 -3.4566049 -113.48849 -185.18191 0 1331100 -185.18333 -185.18333 -2.2298245 -0.50214799 -5.0763082 -1.1110172 -185.18333 0 1331200 -185.18355 -185.18355 0.75401894 0.70690577 1.1809162 0.37423489 -185.18355 0 1331300 -185.18355 -185.18355 0.048696067 0.026730833 0.011310661 0.10804671 -185.18355 0 1331400 -185.18355 -185.18355 0.37055082 0.31626545 0.44768276 0.34770427 -185.18355 0 1331500 -185.18355 -185.18355 0.00779214 0.013104494 0.0031486663 0.0071232594 -185.18355 0 1331565 -185.18355 -185.18355 -0.0014669335 -0.0032024887 -0.00061375976 -0.00058455204 -185.18355 0 Loop time of 7.09448 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.181909918 -185.183554315 -185.183554315 Force two-norm initial, final = 0.500799 1.51727e-05 Force max component initial, final = 0.474076 1.33715e-05 Final line search alpha, max atom move = 1 1.33715e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8503 | 5.8503 | 5.8503 | 0.0 | 82.46 Neigh | 0.62545 | 0.62545 | 0.62545 | 0.0 | 8.82 Comm | 0.2326 | 0.2326 | 0.2326 | 0.0 | 3.28 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.01 Other | | 0.3849 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 162 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331565 -185.23931 -185.23931 -27.472673 38.848656 -2.4054109 -118.86126 -185.23931 0 1331600 -185.24109 -185.24109 -2.9326279 -5.7589879 -3.0655714 0.026675509 -185.24109 0 1331700 -185.24124 -185.24124 2.5108239 4.1644274 4.2839571 -0.91591269 -185.24124 0 1331800 -185.24129 -185.24129 1.2446121 2.9333539 2.8957818 -2.0952992 -185.24129 0 1331900 -185.2413 -185.2413 1.1499834 1.569338 1.7374078 0.14320434 -185.2413 0 1332000 -185.2413 -185.2413 -0.35187103 -0.45449203 -0.63162361 0.03050254 -185.2413 0 1332100 -185.24131 -185.24131 -0.0054370939 -0.044455478 -0.075639683 0.10378388 -185.24131 0 1332200 -185.24131 -185.24131 0.065624411 -0.10571237 0.046528395 0.25605721 -185.24131 0 1332300 -185.24131 -185.24131 0.00014525669 0.0028511776 0.00011925217 -0.0025346596 -185.24131 0 1332400 -185.24131 -185.24131 -7.0452606e-05 -6.5636175e-05 -4.1756216e-05 -0.00010396543 -185.24131 0 1332441 -185.24131 -185.24131 1.1111533e-06 -1.8419942e-05 1.7965569e-05 3.7878326e-06 -185.24131 0 Loop time of 13.1121 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.239305114 -185.241305202 -185.241305202 Force two-norm initial, final = 0.52889 1.12161e-07 Force max component initial, final = 0.49638 7.6884e-08 Final line search alpha, max atom move = 1 7.6884e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9216 | 9.9216 | 9.9216 | 0.0 | 75.67 Neigh | 1.7055 | 1.7055 | 1.7055 | 0.0 | 13.01 Comm | 0.52664 | 0.52664 | 0.52664 | 0.0 | 4.02 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 0.01 Other | | 0.9562 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 426 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332441 -185.30101 -185.30101 -20.662943 44.524264 4.1237607 -110.63685 -185.30101 0 1332500 -185.30288 -185.30288 3.7100622 0.3586329 -0.59141035 11.362964 -185.30288 0 1332600 -185.30299 -185.30299 -1.9844306 -0.87141055 -0.96595123 -4.11593 -185.30299 0 1332700 -185.303 -185.303 -1.7639168 -1.1672541 -1.134533 -2.9899633 -185.303 0 1332800 -185.30301 -185.30301 0.075100267 0.43262426 0.2590799 -0.46640336 -185.30301 0 1332900 -185.30301 -185.30301 -0.16442931 -0.17638548 -0.51348622 0.19658379 -185.30301 0 1333000 -185.30301 -185.30301 -0.02049027 0.086016333 -0.040753432 -0.10673371 -185.30301 0 1333100 -185.30301 -185.30301 0.0032959599 -0.058870106 -0.017395257 0.086153243 -185.30301 0 1333200 -185.30301 -185.30301 0.0054426012 -0.061006013 0.020546485 0.056787332 -185.30301 0 1333300 -185.30301 -185.30301 0.03508066 -0.059502579 0.07061634 0.094128218 -185.30301 0 1333400 -185.30301 -185.30301 0.012611716 -0.024780171 0.0063486994 0.05626662 -185.30301 0 1333500 -185.30301 -185.30301 0.00046119236 0.0047700031 -0.006851082 0.0034646559 -185.30301 0 1333584 -185.30301 -185.30301 0.0071606764 0.01220454 0.0055250729 0.0037524168 -185.30301 0 Loop time of 16.1028 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.301007011 -185.303007814 -185.303007814 Force two-norm initial, final = 0.505555 5.81096e-05 Force max component initial, final = 0.461895 5.09267e-05 Final line search alpha, max atom move = 1 5.09267e-05 Iterations, force evaluations = 1143 2285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.258 | 13.258 | 13.258 | 0.0 | 82.33 Neigh | 1.3976 | 1.3976 | 1.3976 | 0.0 | 8.68 Comm | 0.4575 | 0.4575 | 0.4575 | 0.0 | 2.84 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0023918 | 0.0023918 | 0.0023918 | 0.0 | 0.01 Other | | 0.9869 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 355 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333584 -185.36361 -185.36361 -22.902952 43.422388 3.4652668 -115.59651 -185.36361 0 1333600 -185.36522 -185.36522 -1.0857568 -3.6689319 -2.0394665 2.4511281 -185.36522 0 1333700 -185.36566 -185.36566 -2.3634766 -1.2031165 -0.12343622 -5.763877 -185.36566 0 1333800 -185.36569 -185.36569 -0.017926465 -0.25734381 0.35979857 -0.15623416 -185.36569 0 1333900 -185.36569 -185.36569 -0.020427063 -0.06473768 -0.045300561 0.048757054 -185.36569 0 1334000 -185.36569 -185.36569 -0.0025223506 -0.0035865939 -0.003659314 -0.00032114394 -185.36569 0 1334100 -185.36569 -185.36569 -0.00093017739 -0.0015480098 -2.4787346e-05 -0.0012177351 -185.36569 0 1334200 -185.36569 -185.36569 -1.7320767e-06 1.7351504e-06 -7.0297121e-06 9.8331723e-08 -185.36569 0 1334300 -185.36569 -185.36569 2.6992632e-07 2.862528e-07 2.8294571e-07 2.4058046e-07 -185.36569 0 1334400 -185.36569 -185.36569 -9.5923446e-08 3.758835e-07 -3.6416968e-07 -2.9948416e-07 -185.36569 0 1334500 -185.36569 -185.36569 -3.1977218e-08 2.4220358e-07 -1.9548078e-07 -1.4265446e-07 -185.36569 0 1334600 -185.36569 -185.36569 -4.8417648e-09 9.140413e-08 -5.9245752e-08 -4.6683673e-08 -185.36569 0 1334603 -185.36569 -185.36569 1.1870832e-07 1.7081574e-07 8.81149e-08 9.7194305e-08 -185.36569 0 Loop time of 13.559 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.363613068 -185.365692436 -185.365692436 Force two-norm initial, final = 0.522832 9.2359e-10 Force max component initial, final = 0.482478 7.12593e-10 Final line search alpha, max atom move = 1 7.12593e-10 Iterations, force evaluations = 1019 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.785 | 11.785 | 11.785 | 0.0 | 86.92 Neigh | 0.56238 | 0.56238 | 0.56238 | 0.0 | 4.15 Comm | 0.34425 | 0.34425 | 0.34425 | 0.0 | 2.54 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.022526 | 0.022526 | 0.022526 | 0.0 | 0.17 Other | | 0.844 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22465 ave 22465 max 22465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22465 Ave neighs/atom = 193.664 Neighbor list builds = 165 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334603 -185.42332 -185.42332 -25.724549 35.738188 5.8894863 -118.80132 -185.42332 0 1334700 -185.42532 -185.42532 -0.21837449 -2.7761952 -0.55546028 2.6765321 -185.42532 0 1334800 -185.42537 -185.42537 1.688177 0.83794898 2.1313999 2.0951821 -185.42537 0 1334900 -185.42537 -185.42537 -0.030851697 -0.020581435 -0.035615581 -0.036358075 -185.42537 0 1335000 -185.42537 -185.42537 0.00014138398 0.00032701119 -6.7886018e-05 0.00016502676 -185.42537 0 1335100 -185.42537 -185.42537 1.1724898e-06 7.9285601e-06 -2.5815293e-06 -1.8295616e-06 -185.42537 0 1335200 -185.42537 -185.42537 -3.4291626e-06 -3.4903026e-06 -2.8904234e-06 -3.9067618e-06 -185.42537 0 1335259 -185.42537 -185.42537 2.4005237e-07 7.9770464e-07 7.2886622e-07 -8.0641375e-07 -185.42537 0 Loop time of 8.81169 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.423323408 -185.425369605 -185.425369605 Force two-norm initial, final = 0.524993 5.66201e-09 Force max component initial, final = 0.495739 3.36577e-09 Final line search alpha, max atom move = 1 3.36577e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5264 | 7.5264 | 7.5264 | 0.0 | 85.41 Neigh | 0.41073 | 0.41073 | 0.41073 | 0.0 | 4.66 Comm | 0.28645 | 0.28645 | 0.28645 | 0.0 | 3.25 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.02 Other | | 0.5865 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 127 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 : 1335259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335259 -185.47645 -185.47645 -17.192689 29.713721 10.756601 -92.048387 -185.47645 0 1335300 -185.47775 -185.47775 0.11210746 -2.0784678 0.247355 2.1674352 -185.47775 0 1335400 -185.47787 -185.47787 0.84759852 0.75179868 0.89024773 0.90074915 -185.47787 0 1335500 -185.4779 -185.4779 0.13404691 0.31533889 0.017600224 0.069201605 -185.4779 0 1335600 -185.4779 -185.4779 0.091774037 -0.35429536 0.0024449217 0.62717255 -185.4779 0 1335700 -185.4779 -185.4779 0.00077769747 0.0013617432 -0.0035192781 0.0044906273 -185.4779 0 1335782 -185.4779 -185.4779 0.0010578553 0.002894442 0.0044141078 -0.0041349838 -185.4779 0 Loop time of 7.87552 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.476453284 -185.477899651 -185.477899651 Force two-norm initial, final = 0.412545 2.80696e-05 Force max component initial, final = 0.384007 1.84118e-05 Final line search alpha, max atom move = 1 1.84118e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8972 | 5.8972 | 5.8972 | 0.0 | 74.88 Neigh | 1.2418 | 1.2418 | 1.2418 | 0.0 | 15.77 Comm | 0.38347 | 0.38347 | 0.38347 | 0.0 | 4.87 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.01 Other | | 0.3518 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 270 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335782 -185.51868 -185.51868 -13.55806 21.936971 10.485025 -73.096176 -185.51868 0 1335800 -185.51945 -185.51945 -17.184625 -3.3703555 -20.664357 -27.519162 -185.51945 0 1335900 -185.51961 -185.51961 1.2450649 2.7696872 0.40719128 0.55831617 -185.51961 0 1336000 -185.51962 -185.51962 -0.050191247 -0.030636056 -0.070007411 -0.049930273 -185.51962 0 1336100 -185.51962 -185.51962 0.064572367 0.033293496 -0.01679626 0.17721986 -185.51962 0 1336200 -185.51962 -185.51962 0.011667145 -0.040211609 0.038156063 0.037056981 -185.51962 0 1336300 -185.51962 -185.51962 0.0022903539 0.00096904345 0.0044214715 0.0014805468 -185.51962 0 1336338 -185.51962 -185.51962 0.00015881522 0.00034848269 1.0057938e-05 0.00011790501 -185.51962 0 Loop time of 7.7451 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.518681899 -185.519624563 -185.519624563 Force two-norm initial, final = 0.326631 1.86042e-06 Force max component initial, final = 0.304892 1.45311e-06 Final line search alpha, max atom move = 1 1.45311e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4038 | 6.4038 | 6.4038 | 0.0 | 82.68 Neigh | 0.55298 | 0.55298 | 0.55298 | 0.0 | 7.14 Comm | 0.25943 | 0.25943 | 0.25943 | 0.0 | 3.35 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.01 Other | | 0.5275 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1336338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336338 -185.5478 -185.5478 -15.517265 3.2988587 4.7558007 -54.606454 -185.5478 0 1336400 -185.54824 -185.54824 -2.6466174 -3.839684 -0.64332145 -3.4568466 -185.54824 0 1336500 -185.54827 -185.54827 1.8340082 0.95990114 1.462266 3.0798575 -185.54827 0 1336600 -185.54829 -185.54829 0.02734966 -0.19694777 0.093436654 0.18556009 -185.54829 0 1336700 -185.54829 -185.54829 -0.0097706841 -0.012333053 -0.020763737 0.0037847372 -185.54829 0 1336800 -185.54829 -185.54829 -0.00063274734 0.0016455696 -0.11280191 0.1092581 -185.54829 0 1336900 -185.54829 -185.54829 -0.0047374446 -0.015324276 -0.015484629 0.016596571 -185.54829 0 1337000 -185.54829 -185.54829 -0.0028854518 -0.0027134289 0.0028970599 -0.0088399864 -185.54829 0 1337017 -185.54829 -185.54829 -0.0099907275 -0.0055490503 -0.011172741 -0.013250391 -185.54829 0 Loop time of 9.70904 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.547796987 -185.548290605 -185.548290605 Force two-norm initial, final = 0.232761 8.09862e-05 Force max component initial, final = 0.227732 5.52643e-05 Final line search alpha, max atom move = 1 5.52643e-05 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6488 | 7.6488 | 7.6488 | 0.0 | 78.78 Neigh | 1.242 | 1.242 | 1.242 | 0.0 | 12.79 Comm | 0.27117 | 0.27117 | 0.27117 | 0.0 | 2.79 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.01 Other | | 0.5454 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 246 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337017 -185.56211 -185.56211 -10.920426 -18.561493 11.303307 -25.503092 -185.56211 0 1337100 -185.56223 -185.56223 -0.91880693 -1.226606 -2.0849482 0.55513345 -185.56223 0 1337200 -185.56223 -185.56223 0.018806401 0.50754119 -0.30129062 -0.14983137 -185.56223 0 1337300 -185.56223 -185.56223 0.072030174 0.051032293 0.035851587 0.12920664 -185.56223 0 1337400 -185.56224 -185.56224 -0.049636597 -0.053991382 -0.033766564 -0.061151844 -185.56224 0 1337500 -185.56224 -185.56224 0.015230907 0.017057258 -0.0078658751 0.036501338 -185.56224 0 1337600 -185.56224 -185.56224 -0.001495295 -0.002279494 -0.0034799487 0.0012735579 -185.56224 0 1337700 -185.56224 -185.56224 -0.0068172485 0.0012138429 -0.0085153058 -0.013150282 -185.56224 0 1337800 -185.56224 -185.56224 0.00064167327 0.00051340883 0.00083663228 0.0005749787 -185.56224 0 1337900 -185.56224 -185.56224 4.4560688e-07 4.1316523e-07 4.9155949e-07 4.3209592e-07 -185.56224 0 1338000 -185.56224 -185.56224 3.2806046e-09 4.3780874e-09 -3.8987406e-09 9.3624669e-09 -185.56224 0 1338100 -185.56224 -185.56224 -4.1775278e-11 -4.5044068e-10 2.6665375e-10 5.8461091e-11 -185.56224 0 1338160 -185.56224 -185.56224 1.7232938e-10 3.703294e-10 1.6657219e-10 -1.9913434e-11 -185.56224 0 Loop time of 14.6342 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.562110341 -185.562235277 -185.562235277 Force two-norm initial, final = 0.141301 3.07902e-12 Force max component initial, final = 0.106344 1.54421e-12 Final line search alpha, max atom move = 1 1.54421e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.912 | 12.912 | 12.912 | 0.0 | 88.23 Neigh | 0.43948 | 0.43948 | 0.43948 | 0.0 | 3.00 Comm | 0.3475 | 0.3475 | 0.3475 | 0.0 | 2.37 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.018588 | 0.018588 | 0.018588 | 0.0 | 0.13 Other | | 0.9163 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4696 ave 4696 max 4696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 1338160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338160 -185.56099 -185.56099 2.1410143 -26.815144 29.966235 3.2719517 -185.56099 0 1338200 -185.56103 -185.56103 -0.009847917 0.16235175 0.42214646 -0.61404196 -185.56103 0 1338300 -185.56103 -185.56103 -0.021118607 -0.021428081 -0.031303811 -0.01062393 -185.56103 0 1338400 -185.56103 -185.56103 -0.22831726 -0.27805064 -0.11016812 -0.29673302 -185.56103 0 1338500 -185.56103 -185.56103 -0.0098610038 -0.012794851 -0.015076191 -0.0017119692 -185.56103 0 1338600 -185.56103 -185.56103 0.041446063 0.031969267 0.050169669 0.042199253 -185.56103 0 1338700 -185.56103 -185.56103 8.6447612e-05 0.00028134315 0.00085493904 -0.00087693935 -185.56103 0 1338800 -185.56103 -185.56103 3.9024976e-07 7.8732396e-07 1.2420237e-06 -8.5859832e-07 -185.56103 0 1338860 -185.56103 -185.56103 3.79276e-07 -9.5465616e-07 7.4091243e-08 2.0183929e-06 -185.56103 0 Loop time of 8.83776 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 = -185.560993135 -185.561028606 -185.561028606 Force two-norm initial, final = 0.168374 9.38962e-09 Force max component initial, final = 0.124943 8.41568e-09 Final line search alpha, max atom move = 1 8.41568e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0156 | 8.0156 | 8.0156 | 0.0 | 90.70 Neigh | 0.02935 | 0.02935 | 0.02935 | 0.0 | 0.33 Comm | 0.21569 | 0.21569 | 0.21569 | 0.0 | 2.44 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.02 Other | | 0.5755 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338860 -185.54572 -185.54572 6.8701395 -39.300701 32.257341 27.653778 -185.54572 0 1338900 -185.54589 -185.54589 0.2763597 0.3847137 -0.037499805 0.4818652 -185.54589 0 1339000 -185.5459 -185.5459 -0.1409876 -0.065303708 -0.16442574 -0.19323334 -185.5459 0 1339100 -185.5459 -185.5459 0.00048722058 -0.0013765947 0.0059402793 -0.0031020228 -185.5459 0 1339200 -185.5459 -185.5459 -2.2347097e-05 0.00023870059 -3.3490459e-05 -0.00027225142 -185.5459 0 1339300 -185.5459 -185.5459 -3.3233287e-07 -1.106788e-06 2.5977067e-06 -2.4879173e-06 -185.5459 0 1339400 -185.5459 -185.5459 -2.5981381e-07 -1.0553765e-07 -1.6445091e-06 9.7060536e-07 -185.5459 0 1339500 -185.5459 -185.5459 -1.0728837e-07 -1.1201426e-07 -9.9557065e-08 -1.1029378e-07 -185.5459 0 1339534 -185.5459 -185.5459 -4.1068789e-08 -6.8793717e-08 -1.3123597e-08 -4.1289053e-08 -185.5459 0 Loop time of 8.70181 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545722879 -185.54590001 -185.54590001 Force two-norm initial, final = 0.242452 3.53656e-10 Force max component initial, final = 0.163866 2.86931e-10 Final line search alpha, max atom move = 1 2.86931e-10 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.702 | 7.702 | 7.702 | 0.0 | 88.51 Neigh | 0.15501 | 0.15501 | 0.15501 | 0.0 | 1.78 Comm | 0.29907 | 0.29907 | 0.29907 | 0.0 | 3.44 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.25 Other | | 0.5237 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339534 -185.51936 -185.51936 4.6000609 -57.968207 29.301971 42.466418 -185.51936 0 1339600 -185.51973 -185.51973 -4.1582274 -3.6329507 -5.2408414 -3.60089 -185.51973 0 1339700 -185.51975 -185.51975 -0.58866378 -0.33699437 -0.5491664 -0.87983058 -185.51975 0 1339800 -185.51975 -185.51975 0.16147823 0.072367021 0.26259459 0.14947308 -185.51975 0 1339900 -185.51975 -185.51975 0.0046055196 0.0058426123 0.015734226 -0.0077602793 -185.51975 0 1340000 -185.51975 -185.51975 0.00015781947 0.00021272142 1.0156514e-05 0.00025058046 -185.51975 0 1340100 -185.51975 -185.51975 4.0271171e-06 2.7219521e-06 5.5008637e-06 3.8585355e-06 -185.51975 0 1340200 -185.51975 -185.51975 1.7693592e-07 1.5939665e-07 1.8824937e-07 1.8316173e-07 -185.51975 0 1340300 -185.51975 -185.51975 -3.0968462e-09 -1.4174112e-09 -5.2756842e-09 -2.5974432e-09 -185.51975 0 1340320 -185.51975 -185.51975 1.8409598e-09 -5.1711045e-09 6.7521584e-09 3.9418256e-09 -185.51975 0 Loop time of 10.5648 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.519358116 -185.519751752 -185.519751752 Force two-norm initial, final = 0.32574 4.02606e-11 Force max component initial, final = 0.241715 2.81502e-11 Final line search alpha, max atom move = 1 2.81502e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9299 | 8.9299 | 8.9299 | 0.0 | 84.52 Neigh | 0.60254 | 0.60254 | 0.60254 | 0.0 | 5.70 Comm | 0.38855 | 0.38855 | 0.38855 | 0.0 | 3.68 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.02 Other | | 0.642 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 150 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 : 1340320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340320 -185.48573 -185.48573 7.1724447 -63.322451 29.155943 55.683842 -185.48573 0 1340400 -185.48631 -185.48631 3.1853815 3.3477046 3.6772728 2.5311672 -185.48631 0 1340500 -185.48634 -185.48634 1.777217 2.1645876 2.9152258 0.25183773 -185.48634 0 1340600 -185.48635 -185.48635 0.022791816 0.10954088 -0.086154555 0.044989124 -185.48635 0 1340700 -185.48635 -185.48635 0.012245808 0.011952838 0.012712777 0.012071809 -185.48635 0 1340800 -185.48635 -185.48635 -0.00013103216 -1.2542989e-05 0.00023331015 -0.00061386364 -185.48635 0 1340900 -185.48635 -185.48635 -0.001223821 -0.000932057 -0.0014028564 -0.0013365495 -185.48635 0 1340932 -185.48635 -185.48635 -0.00015423176 -6.059315e-05 -0.00018013079 -0.00022197133 -185.48635 0 Loop time of 8.90531 on 1 procs for 612 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.485729306 -185.486347251 -185.486347251 Force two-norm initial, final = 0.375112 1.44084e-06 Force max component initial, final = 0.264053 9.25468e-07 Final line search alpha, max atom move = 1 9.25468e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9181 | 6.9181 | 6.9181 | 0.0 | 77.69 Neigh | 1.0548 | 1.0548 | 1.0548 | 0.0 | 11.84 Comm | 0.31757 | 0.31757 | 0.31757 | 0.0 | 3.57 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.017533 | 0.017533 | 0.017533 | 0.0 | 0.20 Other | | 0.5971 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 256 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340932 -185.44861 -185.44861 12.620267 -56.347158 27.686184 66.521776 -185.44861 0 1341000 -185.44934 -185.44934 0.068213407 -0.036234564 -0.92977278 1.1706476 -185.44934 0 1341100 -185.44936 -185.44936 -1.1793221 -1.8346221 -1.678181 -0.025163427 -185.44936 0 1341200 -185.44937 -185.44937 -1.8068088 -2.4122574 -2.6069338 -0.40123529 -185.44937 0 1341300 -185.44938 -185.44938 0.12875618 0.10036522 0.29604849 -0.010145176 -185.44938 0 1341400 -185.44938 -185.44938 0.019664339 0.024866978 0.024548875 0.0095771652 -185.44938 0 1341500 -185.44938 -185.44938 0.001292991 -0.011209912 0.017480357 -0.0023914724 -185.44938 0 1341600 -185.44938 -185.44938 -0.000443876 -0.0016283875 0.00110655 -0.0008097905 -185.44938 0 1341700 -185.44938 -185.44938 1.0500204e-05 -4.5461018e-07 -8.6306365e-06 4.0585858e-05 -185.44938 0 1341800 -185.44938 -185.44938 4.0003732e-07 -2.9298184e-06 5.0454861e-06 -9.1555577e-07 -185.44938 0 1341900 -185.44938 -185.44938 1.7695833e-06 3.0885814e-06 -2.4689958e-06 4.6891643e-06 -185.44938 0 1341938 -185.44938 -185.44938 8.4391577e-08 -1.1047125e-06 6.7600026e-07 6.8188697e-07 -185.44938 0 Loop time of 14.2557 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.448612232 -185.449379446 -185.449379446 Force two-norm initial, final = 0.385196 6.97169e-09 Force max component initial, final = 0.277413 4.60898e-09 Final line search alpha, max atom move = 1 4.60898e-09 Iterations, force evaluations = 1006 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.613 | 11.613 | 11.613 | 0.0 | 81.47 Neigh | 1.4257 | 1.4257 | 1.4257 | 0.0 | 10.00 Comm | 0.28146 | 0.28146 | 0.28146 | 0.0 | 1.97 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0020657 | 0.0020657 | 0.0020657 | 0.0 | 0.01 Other | | 0.9326 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 344 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341938 -185.41123 -185.41123 15.067831 -48.500618 26.022001 67.682111 -185.41123 0 1342000 -185.41193 -185.41193 -0.32861763 1.514626 0.37325684 -2.8737357 -185.41193 0 1342100 -185.41196 -185.41196 1.0429517 1.9599047 2.4015229 -1.2325725 -185.41196 0 1342200 -185.41198 -185.41198 0.73227479 1.6706272 1.3664307 -0.84023355 -185.41198 0 1342300 -185.41199 -185.41199 -0.34659605 -0.28421088 -0.35785012 -0.39772715 -185.41199 0 1342400 -185.41199 -185.41199 0.020568787 0.079092096 -0.19447972 0.17709398 -185.41199 0 1342500 -185.41199 -185.41199 0.0029477193 0.013179726 -0.0023894417 -0.0019471266 -185.41199 0 1342600 -185.41199 -185.41199 0.0030825985 -0.029350032 0.057061919 -0.018464091 -185.41199 0 1342700 -185.41199 -185.41199 -0.0015957279 -0.0011072948 -0.0014078418 -0.0022720472 -185.41199 0 1342800 -185.41199 -185.41199 -3.5862717e-05 -0.00047511228 -0.0003249278 0.00069245193 -185.41199 0 1342900 -185.41199 -185.41199 -9.3300327e-08 -2.3275097e-06 2.4858345e-06 -4.3822584e-07 -185.41199 0 1343000 -185.41199 -185.41199 9.8494296e-10 -1.3618097e-09 3.9301144e-09 3.8652423e-10 -185.41199 0 1343100 -185.41199 -185.41199 2.0639209e-09 1.400873e-09 4.6712357e-09 1.1965406e-10 -185.41199 0 1343112 -185.41199 -185.41199 1.0049476e-09 -1.2851057e-09 4.0151558e-09 2.8479276e-10 -185.41199 0 Loop time of 16.7548 on 1 procs for 1174 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.411227326 -185.411986911 -185.411986911 Force two-norm initial, final = 0.367812 1.99573e-11 Force max component initial, final = 0.282285 1.67458e-11 Final line search alpha, max atom move = 1 1.67458e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.367 | 13.367 | 13.367 | 0.0 | 79.78 Neigh | 1.8255 | 1.8255 | 1.8255 | 0.0 | 10.90 Comm | 0.45831 | 0.45831 | 0.45831 | 0.0 | 2.74 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0023997 | 0.0023997 | 0.0023997 | 0.0 | 0.01 Other | | 1.101 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 412 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343112 -185.37693 -185.37693 18.232947 -35.116152 22.928532 66.886462 -185.37693 0 1343200 -185.37756 -185.37756 -1.648911 -1.9308021 -2.3487301 -0.66720075 -185.37756 0 1343300 -185.3776 -185.3776 -0.49571956 0.16172358 -0.56126465 -1.0876176 -185.3776 0 1343400 -185.3776 -185.3776 0.0024909434 -0.055578768 -0.013124154 0.076175753 -185.3776 0 1343500 -185.3776 -185.3776 0.039593541 0.03660789 0.015134623 0.067038108 -185.3776 0 1343600 -185.3776 -185.3776 0.022776361 0.039819204 -0.00052114865 0.029031028 -185.3776 0 1343700 -185.3776 -185.3776 -4.5307153e-06 0.00022061865 -0.00044241902 0.00020820823 -185.3776 0 1343769 -185.3776 -185.3776 7.7137078e-05 0.00035216608 -0.00016080079 4.004594e-05 -185.3776 0 Loop time of 8.91717 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.376926465 -185.377599832 -185.377599832 Force two-norm initial, final = 0.333113 1.62774e-06 Force max component initial, final = 0.279005 1.46953e-06 Final line search alpha, max atom move = 1 1.46953e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7704 | 7.7704 | 7.7704 | 0.0 | 87.14 Neigh | 0.35247 | 0.35247 | 0.35247 | 0.0 | 3.95 Comm | 0.14052 | 0.14052 | 0.14052 | 0.0 | 1.58 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.24 Other | | 0.6318 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 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 : 1343769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343769 -185.34862 -185.34862 8.0241036 -43.72656 16.344126 51.454745 -185.34862 0 1343800 -185.34902 -185.34902 -3.8973333 -13.824269 0.85194182 1.2803275 -185.34902 0 1343900 -185.34905 -185.34905 -0.43507959 -0.70973418 -0.9518501 0.3563455 -185.34905 0 1344000 -185.34906 -185.34906 -0.00016673508 -0.11306034 0.0080179316 0.1045422 -185.34906 0 1344100 -185.34906 -185.34906 0.093936496 0.13431903 0.052173344 0.095317116 -185.34906 0 1344200 -185.34906 -185.34906 0.081441926 0.10380426 0.081035893 0.05948562 -185.34906 0 1344300 -185.34906 -185.34906 0.072426827 0.027865271 0.018229048 0.17118616 -185.34906 0 1344400 -185.34906 -185.34906 -0.0009590787 -0.021928608 -0.016825062 0.035876434 -185.34906 0 1344500 -185.34906 -185.34906 0.00052628435 0.010638747 -0.0098093898 0.00074949598 -185.34906 0 1344600 -185.34906 -185.34906 -5.4100873e-05 -3.4401879e-05 -7.5720739e-05 -5.2180002e-05 -185.34906 0 1344700 -185.34906 -185.34906 -4.180993e-06 -1.1636792e-05 3.9530806e-06 -4.8592676e-06 -185.34906 0 1344741 -185.34906 -185.34906 2.3060282e-08 2.1262405e-08 2.1659296e-08 2.6259146e-08 -185.34906 0 Loop time of 12.5809 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.348617731 -185.34905756 -185.34905756 Force two-norm initial, final = 0.292667 4.52678e-10 Force max component initial, final = 0.21467 1.09541e-10 Final line search alpha, max atom move = 1 1.09541e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.128 | 11.128 | 11.128 | 0.0 | 88.46 Neigh | 0.43764 | 0.43764 | 0.43764 | 0.0 | 3.48 Comm | 0.2176 | 0.2176 | 0.2176 | 0.0 | 1.73 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.022326 | 0.022326 | 0.022326 | 0.0 | 0.18 Other | | 0.7745 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344741 -185.32837 -185.32837 9.0555917 -30.765169 15.813105 42.118839 -185.32837 0 1344800 -185.32862 -185.32862 -1.1629594 -1.2284424 -1.56359 -0.69684587 -185.32862 0 1344900 -185.32863 -185.32863 0.091034381 0.32697141 -0.21356365 0.15969538 -185.32863 0 1345000 -185.32863 -185.32863 0.12277874 -0.0098064968 0.17915858 0.19898412 -185.32863 0 1345100 -185.32863 -185.32863 -0.60872977 -0.50271412 -0.46054663 -0.86292855 -185.32863 0 1345200 -185.32863 -185.32863 0.0038117428 0.070201016 0.0051631839 -0.063928972 -185.32863 0 1345300 -185.32863 -185.32863 -0.003424529 0.013715558 -0.049968085 0.02597894 -185.32863 0 1345400 -185.32863 -185.32863 0.00036011583 0.034907763 -0.015545635 -0.01828178 -185.32863 0 1345500 -185.32863 -185.32863 0.0018260514 0.0053263916 0.0002859693 -0.00013420679 -185.32863 0 1345600 -185.32863 -185.32863 0.00018004528 0.0028883073 -0.001889033 -0.00045913847 -185.32863 0 1345700 -185.32863 -185.32863 -9.9890093e-06 9.4751955e-05 -2.6775123e-05 -9.7943859e-05 -185.32863 0 1345800 -185.32863 -185.32863 1.2078173e-06 1.4258695e-05 -1.7837814e-06 -8.8514617e-06 -185.32863 0 1345810 -185.32863 -185.32863 -1.9933235e-08 -3.0089536e-08 -1.9444294e-08 -1.0265876e-08 -185.32863 0 Loop time of 13.7853 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.328369265 -185.328631539 -185.328631539 Force two-norm initial, final = 0.229423 4.12268e-09 Force max component initial, final = 0.175735 1.09809e-09 Final line search alpha, max atom move = 0.5 5.49047e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.931 | 11.931 | 11.931 | 0.0 | 86.55 Neigh | 0.50931 | 0.50931 | 0.50931 | 0.0 | 3.69 Comm | 0.31224 | 0.31224 | 0.31224 | 0.0 | 2.27 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.022615 | 0.022615 | 0.022615 | 0.0 | 0.16 Other | | 1.01 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345810 -185.31679 -185.31679 16.128988 -6.5107143 13.038746 41.858933 -185.31679 0 1345900 -185.31696 -185.31696 -0.18116741 -0.21271176 0.32501519 -0.65580568 -185.31696 0 1346000 -185.31696 -185.31696 -0.13202299 -0.057857481 -0.053031033 -0.28518046 -185.31696 0 1346100 -185.31696 -185.31696 -0.004849318 0.12656297 -0.080809975 -0.060300946 -185.31696 0 1346200 -185.31696 -185.31696 -0.0033825187 0.0063516715 -0.00018114377 -0.016318084 -185.31696 0 1346300 -185.31696 -185.31696 0.0055272337 0.0013321137 0.010163296 0.0050862909 -185.31696 0 1346400 -185.31696 -185.31696 -0.0021038081 0.0010536084 -0.0085803743 0.0012153415 -185.31696 0 1346500 -185.31696 -185.31696 -0.0016894397 -0.0059915835 0.004036376 -0.0031131116 -185.31696 0 1346600 -185.31696 -185.31696 -0.00028485124 -0.00034013871 -0.00020966574 -0.00030474929 -185.31696 0 1346700 -185.31696 -185.31696 1.346594e-07 5.7007087e-07 -2.3124965e-07 6.5156969e-08 -185.31696 0 1346800 -185.31696 -185.31696 2.5649243e-07 4.8665885e-07 -4.9398915e-09 2.8775835e-07 -185.31696 0 1346900 -185.31696 -185.31696 -3.351051e-08 -2.8532889e-08 -3.1432719e-08 -4.0565923e-08 -185.31696 0 1346925 -185.31696 -185.31696 -2.5284017e-09 -2.4450523e-09 -2.3384563e-09 -2.8016966e-09 -185.31696 0 Loop time of 14.3923 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.316790589 -185.316964085 -185.316964085 Force two-norm initial, final = 0.186083 3.12186e-11 Force max component initial, final = 0.174666 1.1691e-11 Final line search alpha, max atom move = 1 1.1691e-11 Iterations, force evaluations = 1115 2229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.86 | 12.86 | 12.86 | 0.0 | 89.35 Neigh | 0.4675 | 0.4675 | 0.4675 | 0.0 | 3.25 Comm | 0.21776 | 0.21776 | 0.21776 | 0.0 | 1.51 Output | 0.016778 | 0.016778 | 0.016778 | 0.0 | 0.12 Modify | 0.0022349 | 0.0022349 | 0.0022349 | 0.0 | 0.02 Other | | 0.8282 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 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 : 1346925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346925 -185.3147 -185.3147 2.5858888 -0.36925569 1.7279672 6.3989549 -185.3147 0 1347000 -185.31471 -185.31471 -0.016143095 0.028040421 -0.015039276 -0.061430431 -185.31471 0 1347100 -185.31471 -185.31471 -0.25471526 -0.2511658 -0.18955906 -0.32342092 -185.31471 0 1347200 -185.31471 -185.31471 0.013207346 0.016900282 0.019630288 0.0030914682 -185.31471 0 1347300 -185.31471 -185.31471 -0.0012969449 -3.526113e-05 0.015813379 -0.019668953 -185.31471 0 1347400 -185.31471 -185.31471 -1.9820461e-06 -1.2846286e-05 -8.3433272e-06 1.5243474e-05 -185.31471 0 1347500 -185.31471 -185.31471 -2.1970233e-07 -7.6348544e-06 1.3920185e-05 -6.9444375e-06 -185.31471 0 1347600 -185.31471 -185.31471 2.6599039e-09 -9.002553e-08 -1.3714747e-08 1.1171999e-07 -185.31471 0 1347641 -185.31471 -185.31471 -9.9668512e-08 -1.4901316e-07 -2.5515251e-07 1.0516013e-07 -185.31471 0 Loop time of 9.02207 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.314702094 -185.314712287 -185.314712287 Force two-norm initial, final = 0.028421 1.31318e-09 Force max component initial, final = 0.0267058 1.06489e-09 Final line search alpha, max atom move = 1 1.06489e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.219 | 8.219 | 8.219 | 0.0 | 91.10 Neigh | 0.051333 | 0.051333 | 0.051333 | 0.0 | 0.57 Comm | 0.2776 | 0.2776 | 0.2776 | 0.0 | 3.08 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.02 Other | | 0.4725 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 14 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 : 1347641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347641 -185.32127 -185.32127 -0.34167207 0.18509344 -3.830341 2.6202314 -185.32127 0 1347700 -185.3213 -185.3213 0.29743276 0.47561546 0.54648644 -0.12980361 -185.3213 0 1347800 -185.3213 -185.3213 -0.51561403 -0.65418438 -0.83305969 -0.059598032 -185.3213 0 1347900 -185.3213 -185.3213 -0.28435262 -0.12354257 -0.25518783 -0.47432746 -185.3213 0 1348000 -185.3213 -185.3213 0.39201884 0.54921419 0.40567461 0.2211677 -185.3213 0 1348096 -185.3213 -185.3213 -0.0013592474 -0.0021273563 -0.00085775416 -0.0010926318 -185.3213 0 Loop time of 5.96162 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.32127048 -185.321303584 -185.321303584 Force two-norm initial, final = 0.021834 1.75908e-05 Force max component initial, final = 0.0159862 8.87864e-06 Final line search alpha, max atom move = 1 8.87864e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0702 | 5.0702 | 5.0702 | 0.0 | 85.05 Neigh | 0.33142 | 0.33142 | 0.33142 | 0.0 | 5.56 Comm | 0.1284 | 0.1284 | 0.1284 | 0.0 | 2.15 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.02 Other | | 0.4305 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 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 : 1348096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348096 -185.33662 -185.33662 -9.4454968 13.225258 -10.985086 -30.576662 -185.33662 0 1348100 -185.33666 -185.33666 25.17401 26.560564 28.640875 20.320592 -185.33666 0 1348200 -185.33677 -185.33677 0.23477501 0.22764391 0.27976334 0.19691778 -185.33677 0 1348300 -185.33677 -185.33677 -0.10077117 -0.11295747 -0.095503324 -0.093852726 -185.33677 0 1348400 -185.33677 -185.33677 -0.060713907 -0.091830247 -0.026731495 -0.063579979 -185.33677 0 1348500 -185.33677 -185.33677 -0.00047846116 -0.0073500381 -0.0015925371 0.0075071917 -185.33677 0 1348600 -185.33677 -185.33677 -0.00029332384 0.0024460259 -0.004132727 0.00080672962 -185.33677 0 1348605 -185.33677 -185.33677 0.00038805735 0.00031844813 0.00043023731 0.00041548662 -185.33677 0 Loop time of 6.56207 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.3366249 -185.336770288 -185.336770288 Force two-norm initial, final = 0.148136 3.21335e-06 Force max component initial, final = 0.127613 1.79555e-06 Final line search alpha, max atom move = 1 1.79555e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7145 | 5.7145 | 5.7145 | 0.0 | 87.08 Neigh | 0.11138 | 0.11138 | 0.11138 | 0.0 | 1.70 Comm | 0.14713 | 0.14713 | 0.14713 | 0.0 | 2.24 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.02 Other | | 0.5879 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348605 -185.36014 -185.36014 -8.1727413 35.014732 -15.547674 -43.985282 -185.36014 0 1348700 -185.36047 -185.36047 -3.7482334 -2.6315701 -4.5820937 -4.0310364 -185.36047 0 1348800 -185.36048 -185.36048 -1.6839961 -1.0814055 -1.075907 -2.8946758 -185.36048 0 1348900 -185.36049 -185.36049 -0.22034537 -0.23617085 -0.27598271 -0.14888255 -185.36049 0 1349000 -185.3605 -185.3605 -0.35878219 -0.18950678 -0.62806687 -0.25877293 -185.3605 0 1349100 -185.3605 -185.3605 0.0055381488 -0.014645061 0.042718195 -0.011458687 -185.3605 0 1349200 -185.3605 -185.3605 0.022370354 0.024831804 0.046025338 -0.0037460809 -185.3605 0 1349300 -185.3605 -185.3605 0.0042632169 -0.015197206 0.0052396674 0.022747189 -185.3605 0 1349400 -185.3605 -185.3605 0.00013583516 -4.7307814e-05 0.0001956763 0.00025913701 -185.3605 0 1349445 -185.3605 -185.3605 -0.00087087821 -0.0017663843 -2.7914808e-05 -0.0008183355 -185.3605 0 Loop time of 12.0652 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.36013988 -185.360496929 -185.360496929 Force two-norm initial, final = 0.245607 8.29435e-06 Force max component initial, final = 0.183558 7.36919e-06 Final line search alpha, max atom move = 1 7.36919e-06 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.311 | 9.311 | 9.311 | 0.0 | 77.17 Neigh | 1.7089 | 1.7089 | 1.7089 | 0.0 | 14.16 Comm | 0.40013 | 0.40013 | 0.40013 | 0.0 | 3.32 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0017252 | 0.0017252 | 0.0017252 | 0.0 | 0.01 Other | | 0.6432 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 324 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349445 -185.39066 -185.39066 -8.4821195 40.685903 -17.85989 -48.272372 -185.39066 0 1349500 -185.39113 -185.39113 0.89860363 0.066846467 1.117715 1.5112494 -185.39113 0 1349600 -185.39115 -185.39115 0.59528143 0.70539024 0.79634955 0.2841045 -185.39115 0 1349700 -185.39116 -185.39116 0.1468 0.46889504 -0.21064194 0.18214691 -185.39116 0 1349800 -185.39116 -185.39116 -0.054091452 0.0029647234 -0.22045078 0.055211702 -185.39116 0 1349900 -185.39116 -185.39116 -0.072275049 -0.028420893 -0.015087907 -0.17331635 -185.39116 0 1350000 -185.39116 -185.39116 -0.056170793 -0.20957723 -0.0097639344 0.050828783 -185.39116 0 1350100 -185.39116 -185.39116 0.063502143 0.12061136 0.05521272 0.014682351 -185.39116 0 1350200 -185.39116 -185.39116 -0.013855955 -0.015182425 -0.0093790357 -0.017006405 -185.39116 0 1350300 -185.39116 -185.39116 -0.00011249906 -0.00020143225 -0.00024977027 0.00011370535 -185.39116 0 1350382 -185.39116 -185.39116 -1.3391707e-06 -1.2596073e-05 1.0292418e-05 -1.7138571e-06 -185.39116 0 Loop time of 12.2003 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.39066031 -185.3911595 -185.3911595 Force two-norm initial, final = 0.276989 7.22476e-08 Force max component initial, final = 0.201422 5.25419e-08 Final line search alpha, max atom move = 1 5.25419e-08 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.403 | 10.403 | 10.403 | 0.0 | 85.27 Neigh | 0.68874 | 0.68874 | 0.68874 | 0.0 | 5.65 Comm | 0.29887 | 0.29887 | 0.29887 | 0.0 | 2.45 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.0019205 | 0.0019205 | 0.0019205 | 0.0 | 0.02 Other | | 0.8076 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 96 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350382 -185.42597 -185.42597 -14.084451 39.435513 -23.984188 -57.704679 -185.42597 0 1350400 -185.42651 -185.42651 3.043923 4.6355866 2.7205614 1.7756211 -185.42651 0 1350500 -185.42658 -185.42658 -1.5595077 0.24211603 -0.65907194 -4.2615672 -185.42658 0 1350600 -185.4266 -185.4266 -0.84597687 -0.28744203 0.092623573 -2.3431121 -185.4266 0 1350700 -185.42661 -185.42661 -0.37239334 -0.060636894 -0.045242011 -1.0113011 -185.42661 0 1350800 -185.42661 -185.42661 0.049894904 -0.033517377 0.051947646 0.13125444 -185.42661 0 1350900 -185.42661 -185.42661 -0.027989114 0.019122834 -0.011540098 -0.091550079 -185.42661 0 1351000 -185.42661 -185.42661 -0.010876461 -0.011456751 -0.064334406 0.043161774 -185.42661 0 1351100 -185.42661 -185.42661 0.015012319 -0.016812974 0.0063393254 0.055510606 -185.42661 0 1351200 -185.42661 -185.42661 0.0001437277 0.00019894949 1.9248107e-05 0.0002129855 -185.42661 0 1351296 -185.42661 -185.42661 2.1169132e-06 -1.8051358e-06 8.4840205e-06 -3.2814497e-07 -185.42661 0 Loop time of 13.6607 on 1 procs for 914 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 = -185.425965626 -185.426608067 -185.426608067 Force two-norm initial, final = 0.312248 4.39941e-08 Force max component initial, final = 0.240754 3.53965e-08 Final line search alpha, max atom move = 1 3.53965e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 76.41 Neigh | 2.1597 | 2.1597 | 2.1597 | 0.0 | 15.81 Comm | 0.35026 | 0.35026 | 0.35026 | 0.0 | 2.56 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0018537 | 0.0018537 | 0.0018537 | 0.0 | 0.01 Other | | 0.7101 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 467 Dangerous builds = 391 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351296 -185.46346 -185.46346 -6.5610867 56.115395 -24.984991 -50.813664 -185.46346 0 1351300 -185.46371 -185.46371 18.040408 64.501981 -38.262869 27.882111 -185.46371 0 1351400 -185.4641 -185.4641 -0.24318713 -0.41419354 -0.097470562 -0.21789728 -185.4641 0 1351500 -185.46411 -185.46411 -0.24877664 0.071615508 0.71179422 -1.5297397 -185.46411 0 1351600 -185.46412 -185.46412 0.083816976 0.060014846 0.086479453 0.10495663 -185.46412 0 1351700 -185.46412 -185.46412 0.0055037412 0.054227081 0.0003366722 -0.03805253 -185.46412 0 1351800 -185.46412 -185.46412 -0.0018026889 -0.01124914 -0.0011546458 0.0069957188 -185.46412 0 1351900 -185.46412 -185.46412 -0.0049424827 -0.011594904 -0.0025270201 -0.00070552382 -185.46412 0 1352000 -185.46412 -185.46412 -0.005955825 -0.017292872 -0.047464737 0.046890134 -185.46412 0 1352100 -185.46412 -185.46412 -0.0018588636 -0.00014956763 -0.0028707385 -0.0025562848 -185.46412 0 1352169 -185.46412 -185.46412 4.5482211e-06 7.701742e-06 2.507006e-06 3.4359153e-06 -185.46412 0 Loop time of 11.4056 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.463460893 -185.464118636 -185.464118636 Force two-norm initial, final = 0.336349 3.98868e-08 Force max component initial, final = 0.234088 3.21144e-08 Final line search alpha, max atom move = 1 3.21144e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8494 | 9.8494 | 9.8494 | 0.0 | 86.36 Neigh | 0.5057 | 0.5057 | 0.5057 | 0.0 | 4.43 Comm | 0.24685 | 0.24685 | 0.24685 | 0.0 | 2.16 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.018074 | 0.018074 | 0.018074 | 0.0 | 0.16 Other | | 0.7852 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352169 -185.49961 -185.49961 -14.024918 54.1523 -28.86449 -67.362565 -185.49961 0 1352200 -185.50028 -185.50028 -0.5874592 -1.5375974 -1.8026301 1.5778499 -185.50028 0 1352300 -185.50036 -185.50036 0.75886758 1.0070796 0.75989254 0.50963057 -185.50036 0 1352400 -185.50037 -185.50037 0.092074676 0.015343601 0.10509207 0.15578835 -185.50037 0 1352500 -185.50037 -185.50037 0.061178925 -0.018625576 0.010227751 0.1919346 -185.50037 0 1352600 -185.50037 -185.50037 -0.0074582265 -0.089227538 -0.051972437 0.11882529 -185.50037 0 1352700 -185.50037 -185.50037 0.033354712 0.046062512 -0.013713348 0.067714972 -185.50037 0 1352785 -185.50037 -185.50037 -0.00844556 0.00087973843 -0.018559566 -0.0076568522 -185.50037 0 Loop time of 8.29321 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 = -185.49960708 -185.500366487 -185.500366487 Force two-norm initial, final = 0.383382 9.19795e-05 Force max component initial, final = 0.280977 7.74191e-05 Final line search alpha, max atom move = 1 7.74191e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0602 | 7.0602 | 7.0602 | 0.0 | 85.13 Neigh | 0.54224 | 0.54224 | 0.54224 | 0.0 | 6.54 Comm | 0.21881 | 0.21881 | 0.21881 | 0.0 | 2.64 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.037946 | 0.037946 | 0.037946 | 0.0 | 0.46 Other | | 0.4337 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 124 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352785 -185.53102 -185.53102 -16.262152 52.388501 -32.830606 -68.344351 -185.53102 0 1352800 -185.53153 -185.53153 5.2536952 7.7618706 3.9342326 4.0649825 -185.53153 0 1352900 -185.53167 -185.53167 -2.3219183 -1.9671045 -2.3088614 -2.6897891 -185.53167 0 1353000 -185.5317 -185.5317 -2.7203882 -1.8646244 -1.8509163 -4.445624 -185.5317 0 1353100 -185.53171 -185.53171 -0.87314582 -0.58062372 -0.47996632 -1.5588474 -185.53171 0 1353200 -185.53171 -185.53171 0.14527448 0.10393535 0.16074883 0.17113927 -185.53171 0 1353300 -185.53172 -185.53172 0.066772799 0.064452331 0.11374172 0.022124346 -185.53172 0 1353400 -185.53172 -185.53172 0.0048824605 0.0042305037 0.0034387592 0.0069781186 -185.53172 0 1353431 -185.53172 -185.53172 -0.0011879679 -0.0020708901 -0.0019208491 0.00042783555 -185.53172 0 Loop time of 9.89507 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 = -185.531018442 -185.531715488 -185.531715488 Force two-norm initial, final = 0.387023 1.27393e-05 Force max component initial, final = 0.285035 8.63251e-06 Final line search alpha, max atom move = 1 8.63251e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5981 | 7.5981 | 7.5981 | 0.0 | 76.79 Neigh | 1.5535 | 1.5535 | 1.5535 | 0.0 | 15.70 Comm | 0.24134 | 0.24134 | 0.24134 | 0.0 | 2.44 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.01 Other | | 0.5005 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 Neighbor list builds = 374 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353431 -185.55412 -185.55412 -13.382343 44.354736 -30.456047 -54.045719 -185.55412 0 1353500 -185.55449 -185.55449 2.2290924 2.7442123 3.7204417 0.2226231 -185.55449 0 1353600 -185.55452 -185.55452 0.94305434 2.4299781 1.9858204 -1.5866354 -185.55452 0 1353700 -185.55453 -185.55453 0.74682076 1.597653 1.4065946 -0.76378526 -185.55453 0 1353800 -185.55453 -185.55453 -0.10857526 -0.17372865 -0.077595736 -0.074401393 -185.55453 0 1353900 -185.55454 -185.55454 0.22208352 0.23485146 0.32805117 0.10334794 -185.55454 0 1354000 -185.55454 -185.55454 0.00020510552 0.006208132 -0.0066969877 0.0011041723 -185.55454 0 1354100 -185.55454 -185.55454 -0.0013727289 0.0024427202 -0.00040699109 -0.0061539159 -185.55454 0 1354200 -185.55454 -185.55454 -1.2439197e-05 -0.00013267214 0.00010006305 -4.7085042e-06 -185.55454 0 1354300 -185.55454 -185.55454 4.4299398e-07 4.6516132e-07 9.3256288e-07 -6.874227e-08 -185.55454 0 1354389 -185.55454 -185.55454 1.6804822e-09 -4.7809791e-10 3.9076564e-09 1.6118881e-09 -185.55454 0 Loop time of 13.8085 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.554121682 -185.554535534 -185.554535534 Force two-norm initial, final = 0.319811 2.50235e-11 Force max component initial, final = 0.225368 1.62961e-11 Final line search alpha, max atom move = 1 1.62961e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 78.44 Neigh | 1.8198 | 1.8198 | 1.8198 | 0.0 | 13.18 Comm | 0.3802 | 0.3802 | 0.3802 | 0.0 | 2.75 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.022388 | 0.022388 | 0.022388 | 0.0 | 0.16 Other | | 0.7546 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 382 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354389 -185.56515 -185.56515 -13.443991 31.938945 -37.558616 -34.712301 -185.56515 0 1354400 -185.56526 -185.56526 9.7523205 16.320433 8.6196868 4.3168419 -185.56526 0 1354500 -185.56533 -185.56533 -0.38863804 -0.66892544 -1.1815735 0.68458478 -185.56533 0 1354600 -185.56534 -185.56534 -0.05192634 -0.056613401 0.0038556203 -0.10302124 -185.56534 0 1354700 -185.56534 -185.56534 0.052028133 0.024441313 -0.037689154 0.16933224 -185.56534 0 1354800 -185.56534 -185.56534 -0.0022967619 -0.0082844769 -0.0013172118 0.0027114029 -185.56534 0 1354897 -185.56534 -185.56534 -0.00011840661 -0.0007023375 0.00010414726 0.0002429704 -185.56534 0 Loop time of 7.09003 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 = -185.5651525 -185.565341281 -185.565341281 Force two-norm initial, final = 0.252154 3.72556e-06 Force max component initial, final = 0.156599 2.92732e-06 Final line search alpha, max atom move = 1 2.92732e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8622 | 5.8622 | 5.8622 | 0.0 | 82.68 Neigh | 0.49073 | 0.49073 | 0.49073 | 0.0 | 6.92 Comm | 0.29329 | 0.29329 | 0.29329 | 0.0 | 4.14 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.01 Other | | 0.4426 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 154 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 : 1354897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354897 -185.56181 -185.56181 3.355686 28.248801 -23.531193 5.3494495 -185.56181 0 1354900 -185.56183 -185.56183 0.690564 1.4632821 -2.4900771 3.098487 -185.56183 0 1355000 -185.56185 -185.56185 -0.00025735749 0.14297651 -0.19213658 0.048388004 -185.56185 0 1355100 -185.56185 -185.56185 -0.025796919 0.024465403 -0.093072692 -0.0087834682 -185.56185 0 1355200 -185.56185 -185.56185 0.012317523 0.19618854 -0.18780157 0.028565594 -185.56185 0 1355300 -185.56185 -185.56185 0.00041597535 -0.00031818538 7.5295593e-05 0.0014908158 -185.56185 0 1355400 -185.56185 -185.56185 -2.4812406e-06 -3.6397082e-05 -4.7405451e-05 7.6358812e-05 -185.56185 0 1355500 -185.56185 -185.56185 -2.9825791e-08 3.1773832e-08 -7.5633516e-08 -4.5617689e-08 -185.56185 0 1355587 -185.56185 -185.56185 6.1977113e-10 -1.8650734e-09 -3.1807457e-09 6.9051325e-09 -185.56185 0 Loop time of 8.63261 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.561813096 -185.561847902 -185.561847902 Force two-norm initial, final = 0.155105 3.34648e-11 Force max component initial, final = 0.117769 2.87877e-11 Final line search alpha, max atom move = 1 2.87877e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9116 | 7.9116 | 7.9116 | 0.0 | 91.65 Neigh | 0.0046039 | 0.0046039 | 0.0046039 | 0.0 | 0.05 Comm | 0.23472 | 0.23472 | 0.23472 | 0.0 | 2.72 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0013826 | 0.0013826 | 0.0013826 | 0.0 | 0.02 Other | | 0.4801 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 1355587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355587 -185.54252 -185.54252 12.635347 13.348146 -13.60215 38.160045 -185.54252 0 1355600 -185.54272 -185.54272 1.1352662 2.0231406 1.7149654 -0.33230751 -185.54272 0 1355700 -185.54281 -185.54281 -0.92992554 -0.44229487 -1.2698455 -1.0776362 -185.54281 0 1355800 -185.54281 -185.54281 0.028297089 0.072277495 0.012223299 0.00039047242 -185.54281 0 1355900 -185.54282 -185.54282 -0.041554336 -0.055360355 0.008014435 -0.077317089 -185.54282 0 1356000 -185.54282 -185.54282 0.024388941 0.12879267 0.08590779 -0.14153364 -185.54282 0 1356100 -185.54282 -185.54282 0.0054620131 0.046627827 -0.012619376 -0.017622412 -185.54282 0 1356200 -185.54282 -185.54282 0.0083233131 0.0055859092 0.011295098 0.0080889319 -185.54282 0 1356213 -185.54282 -185.54282 -0.0010609037 0.0033684821 -0.0047472233 -0.0018039699 -185.54282 0 Loop time of 8.37563 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 = -185.542520594 -185.542816011 -185.542816011 Force two-norm initial, final = 0.180075 3.02892e-05 Force max component initial, final = 0.159093 1.97961e-05 Final line search alpha, max atom move = 1 1.97961e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1132 | 7.1132 | 7.1132 | 0.0 | 84.93 Neigh | 0.45995 | 0.45995 | 0.45995 | 0.0 | 5.49 Comm | 0.26022 | 0.26022 | 0.26022 | 0.0 | 3.11 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.02 Other | | 0.5407 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 120 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 : 1356213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356213 -185.50823 -185.50823 13.628894 -6.2470326 -12.590281 59.723995 -185.50823 0 1356300 -185.50882 -185.50882 -1.9899597 -1.0660069 -1.4140201 -3.489852 -185.50882 0 1356400 -185.50884 -185.50884 0.11052179 0.073347636 -0.09178205 0.34999979 -185.50884 0 1356500 -185.50884 -185.50884 -0.085808451 -0.14609377 -0.035255876 -0.076075705 -185.50884 0 1356600 -185.50884 -185.50884 0.047469465 0.15025641 -0.010978075 0.0031300615 -185.50884 0 1356700 -185.50884 -185.50884 0.047199625 -0.0013076621 0.12505141 0.017855129 -185.50884 0 1356800 -185.50884 -185.50884 0.014112388 0.006866282 0.019440033 0.016030849 -185.50884 0 1356900 -185.50884 -185.50884 0.03490504 0.045942673 -0.0055737653 0.064346213 -185.50884 0 1357000 -185.50884 -185.50884 0.0020239524 -0.00033790294 0.0045359025 0.0018738578 -185.50884 0 1357100 -185.50884 -185.50884 5.0389265e-05 6.2474794e-05 -0.0002150492 0.0003037422 -185.50884 0 1357180 -185.50884 -185.50884 6.9225659e-05 7.1647012e-05 -1.0367843e-05 0.00014639781 -185.50884 0 Loop time of 12.627 on 1 procs for 967 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.508225133 -185.508841276 -185.508841276 Force two-norm initial, final = 0.260513 7.03285e-07 Force max component initial, final = 0.249031 6.10363e-07 Final line search alpha, max atom move = 1 6.10363e-07 Iterations, force evaluations = 967 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.134 | 11.134 | 11.134 | 0.0 | 88.17 Neigh | 0.45903 | 0.45903 | 0.45903 | 0.0 | 3.64 Comm | 0.27762 | 0.27762 | 0.27762 | 0.0 | 2.20 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.018316 | 0.018316 | 0.018316 | 0.0 | 0.15 Other | | 0.7382 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357180 -185.46077 -185.46077 22.26829 -19.804064 -10.358276 96.967208 -185.46077 0 1357200 -185.46187 -185.46187 -11.295996 -27.487449 -14.471484 8.070944 -185.46187 0 1357300 -185.46207 -185.46207 -6.6199034 -4.7569829 -7.8641444 -7.2385829 -185.46207 0 1357400 -185.46208 -185.46208 -0.35405348 -1.0110159 -0.15882818 0.10768362 -185.46208 0 1357500 -185.46208 -185.46208 0.19908114 0.16241456 0.19072728 0.24410157 -185.46208 0 1357600 -185.46208 -185.46208 -0.020454711 -0.040805621 -0.0018947446 -0.018663766 -185.46208 0 1357700 -185.46208 -185.46208 -0.0013554876 -0.004145725 -0.0037145055 0.0037937677 -185.46208 0 1357800 -185.46208 -185.46208 -0.0036297697 -0.0016313575 -0.00068066146 -0.0085772902 -185.46208 0 1357900 -185.46208 -185.46208 3.7988175e-06 0.00034662118 -0.0003207927 -1.4432026e-05 -185.46208 0 1357933 -185.46208 -185.46208 -0.00017243932 -3.3608016e-05 -0.00041506894 -6.8641013e-05 -185.46208 0 Loop time of 10.2341 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.460771402 -185.46208495 -185.46208495 Force two-norm initial, final = 0.42066 1.80506e-06 Force max component initial, final = 0.404372 1.73129e-06 Final line search alpha, max atom move = 1 1.73129e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5378 | 8.5378 | 8.5378 | 0.0 | 83.42 Neigh | 0.67549 | 0.67549 | 0.67549 | 0.0 | 6.60 Comm | 0.36868 | 0.36868 | 0.36868 | 0.0 | 3.60 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 0.02 Other | | 0.6503 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 178 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357933 -185.4043 -185.4043 23.559723 -27.566076 -7.1914746 105.43672 -185.4043 0 1358000 -185.40597 -185.40597 -3.2567203 -4.0168187 -2.5064223 -3.2469198 -185.40597 0 1358100 -185.40604 -185.40604 -0.20926177 -1.1758337 -1.0278929 1.5759413 -185.40604 0 1358200 -185.40604 -185.40604 0.20537859 0.17217164 0.064193891 0.37977023 -185.40604 0 1358300 -185.40605 -185.40605 0.00089802604 -0.020860619 0.012464166 0.011090531 -185.40605 0 1358400 -185.40605 -185.40605 -0.052194654 -0.12526382 -0.014902768 -0.016417369 -185.40605 0 1358500 -185.40605 -185.40605 -0.0038053654 -0.010242826 0.0025980145 -0.0037712849 -185.40605 0 1358600 -185.40605 -185.40605 -0.0039318139 -0.0040041316 -0.010439164 0.0026478543 -185.40605 0 1358700 -185.40605 -185.40605 -0.00010672844 6.0677526e-05 3.8884386e-05 -0.00041974724 -185.40605 0 1358779 -185.40605 -185.40605 -1.0424291e-07 1.7518126e-06 -3.0953391e-06 1.0307978e-06 -185.40605 0 Loop time of 11.6756 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.404303883 -185.406045893 -185.406045893 Force two-norm initial, final = 0.462989 6.96623e-08 Force max component initial, final = 0.439779 1.68037e-08 Final line search alpha, max atom move = 0.5 8.40186e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3681 | 9.3681 | 9.3681 | 0.0 | 80.24 Neigh | 1.1791 | 1.1791 | 1.1791 | 0.0 | 10.10 Comm | 0.36851 | 0.36851 | 0.36851 | 0.0 | 3.16 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.01 Other | | 0.7579 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 234 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358779 -185.34232 -185.34232 25.726962 -36.577741 -3.5189571 117.27758 -185.34232 0 1358800 -185.34416 -185.34416 -18.479885 -9.1635551 -29.217633 -17.058467 -185.34416 0 1358900 -185.3444 -185.3444 -5.6160866 -5.2755279 -10.457538 -1.1151937 -185.3444 0 1359000 -185.34442 -185.34442 0.098360785 0.036574632 0.1088842 0.14962352 -185.34442 0 1359100 -185.34442 -185.34442 -0.030012149 0.11970144 -0.053401742 -0.15633615 -185.34442 0 1359200 -185.34442 -185.34442 0.007804504 -0.011760664 0.0059596692 0.029214507 -185.34442 0 1359300 -185.34442 -185.34442 -0.017845119 -0.025097502 0.0054977632 -0.033935617 -185.34442 0 1359400 -185.34442 -185.34442 0.024752135 -0.010932256 0.020799813 0.064388848 -185.34442 0 1359500 -185.34442 -185.34442 -0.0033871401 -0.0036936071 0.047151196 -0.053619009 -185.34442 0 1359544 -185.34442 -185.34442 5.956519e-05 0.00023447272 -0.00022459835 0.0001688212 -185.34442 0 Loop time of 10.1017 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.34232455 -185.344415976 -185.344415976 Force two-norm initial, final = 0.520783 5.48585e-06 Force max component initial, final = 0.489273 1.13499e-06 Final line search alpha, max atom move = 0.5 5.67496e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7871 | 8.7871 | 8.7871 | 0.0 | 86.99 Neigh | 0.50976 | 0.50976 | 0.50976 | 0.0 | 5.05 Comm | 0.20622 | 0.20622 | 0.20622 | 0.0 | 2.04 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.02 Other | | 0.5967 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359544 -185.27841 -185.27841 20.734871 -50.38495 -5.0743422 117.66391 -185.27841 0 1359600 -185.2806 -185.2806 -4.7621329 -4.4273549 -3.8669456 -5.9920981 -185.2806 0 1359700 -185.2807 -185.2807 1.0505963 0.37225385 0.16146992 2.6180653 -185.2807 0 1359800 -185.28071 -185.28071 0.63153613 -0.098349575 0.035234582 1.9577234 -185.28071 0 1359900 -185.28072 -185.28072 -0.25126758 -0.73490173 -0.255955 0.23705399 -185.28072 0 1360000 -185.28072 -185.28072 0.0013844913 -0.11116418 0.25541983 -0.14010218 -185.28072 0 1360100 -185.28072 -185.28072 0.0049788445 0.014111841 0.0006843553 0.00014033752 -185.28072 0 1360200 -185.28072 -185.28072 0.0035679118 0.0094608504 0.0059864719 -0.004743587 -185.28072 0 1360300 -185.28072 -185.28072 -0.0027693906 -0.0051108518 -0.028828717 0.025631397 -185.28072 0 1360372 -185.28072 -185.28072 -9.4175327e-06 -1.3642423e-05 -1.8908774e-05 4.2985988e-06 -185.28072 0 Loop time of 11.8585 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 = -185.278406618 -185.280716616 -185.280716616 Force two-norm initial, final = 0.54256 9.44655e-07 Force max component initial, final = 0.491003 1.89638e-07 Final line search alpha, max atom move = 1 1.89638e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5381 | 9.5381 | 9.5381 | 0.0 | 80.43 Neigh | 1.2271 | 1.2271 | 1.2271 | 0.0 | 10.35 Comm | 0.32496 | 0.32496 | 0.32496 | 0.0 | 2.74 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0016596 | 0.0016596 | 0.0016596 | 0.0 | 0.01 Other | | 0.7664 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 332 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360372 -185.30561 -185.30561 -20.665634 -6.0925051 10.683127 -66.587525 -185.30561 0 1360400 -185.30603 -185.30603 -1.3014367 -3.0763621 0.44414538 -1.2720933 -185.30603 0 1360500 -185.3061 -185.3061 0.067405147 0.71709977 -0.49668166 -0.018202669 -185.3061 0 1360600 -185.3061 -185.3061 -0.017259625 0.0047262298 -0.010575857 -0.04592925 -185.3061 0 1360700 -185.3061 -185.3061 0.058197319 0.110069 0.064856599 -0.00033364143 -185.3061 0 1360800 -185.3061 -185.3061 -0.00083991709 -0.00070534006 -0.00095778311 -0.00085662811 -185.3061 0 1360900 -185.3061 -185.3061 -4.4110464e-06 9.088514e-05 -9.1400891e-05 -1.2717388e-05 -185.3061 0 1361000 -185.3061 -185.3061 -7.3777376e-06 2.9668108e-06 -7.049215e-06 -1.8050809e-05 -185.3061 0 1361100 -185.3061 -185.3061 -2.6640704e-06 -1.4442766e-06 -4.3550361e-06 -2.1928985e-06 -185.3061 0 1361200 -185.3061 -185.3061 1.6800613e-08 2.1736647e-08 4.5032387e-08 -1.6367195e-08 -185.3061 0 1361209 -185.3061 -185.3061 -5.3832249e-10 1.1862273e-09 -2.7064029e-09 -9.4791799e-11 -185.3061 0 Loop time of 10.8476 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 = -185.305609473 -185.306098437 -185.306098437 Force two-norm initial, final = 0.285265 2.76503e-11 Force max component initial, final = 0.277946 1.1294e-11 Final line search alpha, max atom move = 1 1.1294e-11 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.381 | 9.381 | 9.381 | 0.0 | 86.48 Neigh | 0.3016 | 0.3016 | 0.3016 | 0.0 | 2.78 Comm | 0.30566 | 0.30566 | 0.30566 | 0.0 | 2.82 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.02211 | 0.02211 | 0.02211 | 0.0 | 0.20 Other | | 0.8369 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361209 -185.24519 -185.24519 16.899304 -52.422948 -0.12966264 103.25052 -185.24519 0 1361300 -185.24688 -185.24688 2.940768 5.0017187 4.7372486 -0.91666332 -185.24688 0 1361400 -185.24692 -185.24692 2.6349601 3.8770523 3.1615308 0.86629705 -185.24692 0 1361500 -185.24695 -185.24695 1.0942199 1.2777355 1.6989492 0.30597497 -185.24695 0 1361600 -185.24695 -185.24695 0.0022815362 -0.027735628 -0.13682875 0.17140899 -185.24695 0 1361700 -185.24695 -185.24695 0.0024109006 0.26456157 0.22719547 -0.48452435 -185.24695 0 1361800 -185.24695 -185.24695 0.069827715 0.027486889 0.047425502 0.13457076 -185.24695 0 1361900 -185.24695 -185.24695 0.0019536477 -0.00038352778 0.018630575 -0.012386104 -185.24695 0 1362000 -185.24695 -185.24695 0.005430295 0.0097634826 0.0010046678 0.0055227347 -185.24695 0 1362053 -185.24695 -185.24695 -5.8433041e-05 -0.0014051693 0.0010433371 0.00018653305 -185.24695 0 Loop time of 13.0033 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 = -185.245192996 -185.246950951 -185.246950951 Force two-norm initial, final = 0.490877 8.68201e-06 Force max component initial, final = 0.4309 5.86703e-06 Final line search alpha, max atom move = 1 5.86703e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4905 | 9.4905 | 9.4905 | 0.0 | 72.98 Neigh | 2.2948 | 2.2948 | 2.2948 | 0.0 | 17.65 Comm | 0.3958 | 0.3958 | 0.3958 | 0.0 | 3.04 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0017502 | 0.0017502 | 0.0017502 | 0.0 | 0.01 Other | | 0.8202 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 514 Dangerous builds = 463 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362053 -185.19069 -185.19069 19.358298 -52.877971 1.56681 109.38605 -185.19069 0 1362100 -185.19228 -185.19228 -6.2096863 -10.841681 -6.4813426 -1.3060348 -185.19228 0 1362200 -185.19238 -185.19238 -3.0246176 -4.3562288 -0.99758024 -3.7200438 -185.19238 0 1362300 -185.1924 -185.1924 -0.1115302 -0.17842673 -0.23309488 0.076931013 -185.1924 0 1362400 -185.19241 -185.19241 -0.028124027 0.0017585173 0.022360767 -0.10849137 -185.19241 0 1362500 -185.19241 -185.19241 -0.13904305 -0.10307862 -0.17679413 -0.13725638 -185.19241 0 1362600 -185.19241 -185.19241 0.0066814056 0.010437361 0.0013727655 0.0082340907 -185.19241 0 1362635 -185.19241 -185.19241 0.0038970618 -0.002564616 -0.0032925325 0.017548334 -185.19241 0 Loop time of 8.3232 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 = -185.190690073 -185.192406177 -185.192406177 Force two-norm initial, final = 0.513723 7.54084e-05 Force max component initial, final = 0.456594 7.32359e-05 Final line search alpha, max atom move = 1 7.32359e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1278 | 6.1278 | 6.1278 | 0.0 | 73.62 Neigh | 1.2832 | 1.2832 | 1.2832 | 0.0 | 15.42 Comm | 0.2977 | 0.2977 | 0.2977 | 0.0 | 3.58 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.01 Other | | 0.6131 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 219 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 : 1362635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362635 -185.14343 -185.14343 27.005198 -38.60277 12.154899 107.46347 -185.14343 0 1362700 -185.14477 -185.14477 -6.3999196 -9.0024102 -8.0338404 -2.1635083 -185.14477 0 1362800 -185.14483 -185.14483 -1.9472778 -4.288697 -4.171278 2.6181415 -185.14483 0 1362900 -185.14485 -185.14485 -0.70404734 -1.4010886 -1.3748283 0.6637749 -185.14485 0 1363000 -185.14486 -185.14486 0.10338712 0.11759858 0.14297461 0.049588157 -185.14486 0 1363100 -185.14486 -185.14486 0.16716266 0.5354269 -0.28896012 0.25502119 -185.14486 0 1363200 -185.14486 -185.14486 0.041787491 0.065138717 0.11194059 -0.051716835 -185.14486 0 1363300 -185.14486 -185.14486 -0.05985796 -0.087924375 -0.068426319 -0.023223186 -185.14486 0 1363400 -185.14486 -185.14486 -0.0079554526 -0.0019459079 -0.014333329 -0.0075871208 -185.14486 0 1363500 -185.14486 -185.14486 0.0010211959 0.0017935812 0.0016798447 -0.00040983825 -185.14486 0 1363542 -185.14486 -185.14486 0.0017605015 0.0018084992 0.0018597417 0.0016132637 -185.14486 0 Loop time of 13.2763 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.143433212 -185.144857929 -185.144857929 Force two-norm initial, final = 0.485082 1.29021e-05 Force max component initial, final = 0.448682 7.76635e-06 Final line search alpha, max atom move = 1 7.76635e-06 Iterations, force evaluations = 907 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9112 | 9.9112 | 9.9112 | 0.0 | 74.65 Neigh | 2.06 | 2.06 | 2.06 | 0.0 | 15.52 Comm | 0.45698 | 0.45698 | 0.45698 | 0.0 | 3.44 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 0.01 Other | | 0.8459 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 399 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363542 -185.10479 -185.10479 11.790515 -43.649015 2.5359125 76.484648 -185.10479 0 1363600 -185.10562 -185.10562 6.0661508 8.5278636 8.4393603 1.2312285 -185.10562 0 1363700 -185.1057 -185.1057 -1.8192633 -1.2529138 -0.53656426 -3.6683118 -185.1057 0 1363800 -185.10572 -185.10572 -1.1815722 0.17362092 -0.36103718 -3.3573004 -185.10572 0 1363900 -185.10573 -185.10573 0.13587903 0.16938636 0.125872 0.11237872 -185.10573 0 1364000 -185.10574 -185.10574 -0.075321425 -0.35352847 0.32012205 -0.19255786 -185.10574 0 1364100 -185.10574 -185.10574 -0.0015506359 -0.20680711 0.16274094 0.039414269 -185.10574 0 1364200 -185.10574 -185.10574 -0.0043070036 0.092073717 -0.057542206 -0.047452522 -185.10574 0 1364300 -185.10574 -185.10574 0.034345628 0.010027191 0.092471204 0.00053849061 -185.10574 0 1364400 -185.10574 -185.10574 0.0055755545 0.00053277258 -0.0016364259 0.017830317 -185.10574 0 1364500 -185.10574 -185.10574 0.013377227 0.019675465 0.014833604 0.0056226118 -185.10574 0 1364600 -185.10574 -185.10574 -0.0055013758 -0.037420638 -0.047635372 0.068551883 -185.10574 0 1364700 -185.10574 -185.10574 1.2535356e-05 -0.00060753934 -0.0003682613 0.0010134067 -185.10574 0 1364800 -185.10574 -185.10574 -3.8136771e-07 3.5867044e-05 -4.3080204e-05 6.0690566e-06 -185.10574 0 1364900 -185.10574 -185.10574 -5.2652997e-07 6.2479054e-06 3.7576088e-06 -1.1585104e-05 -185.10574 0 1365000 -185.10574 -185.10574 1.6879665e-08 1.8600752e-08 2.7202912e-08 4.8353312e-09 -185.10574 0 1365024 -185.10574 -185.10574 4.9633577e-09 -2.5474148e-08 3.1447523e-08 8.9166976e-09 -185.10574 0 Loop time of 21.3142 on 1 procs for 1482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.104793123 -185.105738731 -185.105738731 Force two-norm initial, final = 0.372529 1.84704e-10 Force max component initial, final = 0.319435 1.31351e-10 Final line search alpha, max atom move = 1 1.31351e-10 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.897 | 16.897 | 16.897 | 0.0 | 79.27 Neigh | 2.5845 | 2.5845 | 2.5845 | 0.0 | 12.13 Comm | 0.7107 | 0.7107 | 0.7107 | 0.0 | 3.33 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.0030472 | 0.0030472 | 0.0030472 | 0.0 | 0.01 Other | | 1.119 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 592 Dangerous builds = 531 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365024 -185.0754 -185.0754 4.4370166 -40.98671 1.5848053 52.712955 -185.0754 0 1365100 -185.07583 -185.07583 -0.3855631 1.533133 -2.9814759 0.29165364 -185.07583 0 1365200 -185.07584 -185.07584 -0.15784774 -0.38974524 -0.11832241 0.034524435 -185.07584 0 1365300 -185.07584 -185.07584 0.16908396 0.15399139 0.20595092 0.14730959 -185.07584 0 1365400 -185.07584 -185.07584 0.095777665 0.14934428 0.22210077 -0.084112055 -185.07584 0 1365500 -185.07584 -185.07584 0.034960698 0.0070459073 0.01287821 0.084957977 -185.07584 0 1365600 -185.07584 -185.07584 0.054679065 0.035281682 0.035627515 0.093127996 -185.07584 0 1365700 -185.07584 -185.07584 0.082816854 0.044756512 0.049036391 0.15465766 -185.07584 0 1365800 -185.07584 -185.07584 0.016938602 0.0062381681 -0.012639573 0.057217211 -185.07584 0 1365900 -185.07584 -185.07584 0.0036625911 0.0073474113 0.0061068983 -0.0024665363 -185.07584 0 1366000 -185.07584 -185.07584 3.1560121e-05 2.7576664e-05 5.4770221e-05 1.2333476e-05 -185.07584 0 1366100 -185.07584 -185.07584 7.6338496e-07 -2.3006547e-05 1.5661545e-05 9.6351575e-06 -185.07584 0 1366200 -185.07584 -185.07584 7.1979365e-08 -4.2239227e-07 6.4013762e-07 -1.8072529e-09 -185.07584 0 1366268 -185.07584 -185.07584 2.1064229e-08 2.2596827e-08 8.7714781e-09 3.1824382e-08 -185.07584 0 Loop time of 15.9967 on 1 procs for 1244 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.07539846 -185.07584499 -185.07584499 Force two-norm initial, final = 0.282375 1.69186e-10 Force max component initial, final = 0.22019 1.32923e-10 Final line search alpha, max atom move = 1 1.32923e-10 Iterations, force evaluations = 1244 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.154 | 14.154 | 14.154 | 0.0 | 88.48 Neigh | 0.56806 | 0.56806 | 0.56806 | 0.0 | 3.55 Comm | 0.23265 | 0.23265 | 0.23265 | 0.0 | 1.45 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.022843 | 0.022843 | 0.022843 | 0.0 | 0.14 Other | | 1.019 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 1366268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366268 -185.05636 -185.05636 8.6866534 -17.312059 1.6592968 41.712723 -185.05636 0 1366300 -185.05657 -185.05657 2.6479336 0.68106509 -0.59108711 7.8538229 -185.05657 0 1366400 -185.05659 -185.05659 2.4101912 1.7680525 2.7469633 2.7155578 -185.05659 0 1366500 -185.05659 -185.05659 -0.012720104 0.0074852009 -0.033917184 -0.011728329 -185.05659 0 1366600 -185.05659 -185.05659 -0.011623665 -0.0073125227 -0.008288921 -0.019269552 -185.05659 0 1366700 -185.05659 -185.05659 0.027258479 0.03119795 -0.0021490623 0.052726549 -185.05659 0 1366800 -185.05659 -185.05659 -3.1676045e-05 -0.0002033007 -0.00048602973 0.00059430229 -185.05659 0 1366900 -185.05659 -185.05659 -0.00059538913 -0.00045930983 0.00082459343 -0.002151451 -185.05659 0 1366981 -185.05659 -185.05659 1.3729341e-07 -2.0504724e-06 -1.8680833e-06 4.3304359e-06 -185.05659 0 Loop time of 9.5183 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.056363684 -185.056592828 -185.056592828 Force two-norm initial, final = 0.191156 2.26818e-08 Force max component initial, final = 0.174257 1.80898e-08 Final line search alpha, max atom move = 1 1.80898e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2616 | 8.2616 | 8.2616 | 0.0 | 86.80 Neigh | 0.52997 | 0.52997 | 0.52997 | 0.0 | 5.57 Comm | 0.29347 | 0.29347 | 0.29347 | 0.0 | 3.08 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.02 Other | | 0.4315 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366981 -185.04798 -185.04798 8.9748334 -6.2864612 7.8270571 25.383904 -185.04798 0 1367000 -185.04804 -185.04804 -6.6226072 -14.5004 -3.5987646 -1.7686571 -185.04804 0 1367100 -185.04807 -185.04807 0.0038403637 0.12066594 0.041292308 -0.15043716 -185.04807 0 1367200 -185.04807 -185.04807 -0.33482143 -0.13280402 -0.30879939 -0.56286088 -185.04807 0 1367300 -185.04807 -185.04807 -0.049742626 -0.030631695 -0.033651175 -0.084945008 -185.04807 0 1367400 -185.04807 -185.04807 0.00018355008 0.0035366201 -0.011109261 0.0081232908 -185.04807 0 1367500 -185.04807 -185.04807 -0.00052111164 0.0037535864 -0.00022901805 -0.0050879033 -185.04807 0 1367600 -185.04807 -185.04807 5.593102e-05 0.0026164919 0.0049942206 -0.0074429194 -185.04807 0 1367700 -185.04807 -185.04807 -4.8708613e-06 0.0008618971 -0.0005180332 -0.00035847648 -185.04807 0 1367800 -185.04807 -185.04807 2.357138e-07 1.6924129e-05 1.7142093e-05 -3.3359081e-05 -185.04807 0 1367900 -185.04807 -185.04807 -6.119073e-06 -2.7354415e-05 -1.4401891e-05 2.3399087e-05 -185.04807 0 1367978 -185.04807 -185.04807 -1.0578506e-06 -5.3974274e-07 -6.3479815e-07 -1.9990108e-06 -185.04807 0 Loop time of 12.6775 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.047979978 -185.048068777 -185.048068777 Force two-norm initial, final = 0.115201 1.08203e-08 Force max component initial, final = 0.106053 8.35181e-09 Final line search alpha, max atom move = 1 8.35181e-09 Iterations, force evaluations = 997 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.288 | 11.288 | 11.288 | 0.0 | 89.04 Neigh | 0.32948 | 0.32948 | 0.32948 | 0.0 | 2.60 Comm | 0.22556 | 0.22556 | 0.22556 | 0.0 | 1.78 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.18 Other | | 0.8115 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367978 -185.05062 -185.05062 5.0293239 9.1493164 4.6685368 1.2701185 -185.05062 0 1368000 -185.05062 -185.05062 0.0079573734 0.0011778693 -0.0039316111 0.026625862 -185.05062 0 1368100 -185.05062 -185.05062 0.0044040488 0.0048934194 0.0033280806 0.0049906465 -185.05062 0 1368200 -185.05062 -185.05062 0.0011676972 0.00074474024 0.00063246115 0.0021258903 -185.05062 0 1368279 -185.05062 -185.05062 -0.00059187067 -0.00035222659 -0.00069747556 -0.00072590985 -185.05062 0 Loop time of 3.78184 on 1 procs for 301 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.050619052 -185.050621869 -185.050621869 Force two-norm initial, final = 0.0434128 4.46254e-06 Force max component initial, final = 0.0382286 3.03321e-06 Final line search alpha, max atom move = 1 3.03321e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3581 | 3.3581 | 3.3581 | 0.0 | 88.80 Neigh | 0.061712 | 0.061712 | 0.061712 | 0.0 | 1.63 Comm | 0.097203 | 0.097203 | 0.097203 | 0.0 | 2.57 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.020905 | 0.020905 | 0.020905 | 0.0 | 0.55 Other | | 0.2438 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368279 -185.06396 -185.06396 1.2504612 14.508635 -0.96416135 -9.7930905 -185.06396 0 1368300 -185.06401 -185.06401 -0.3609189 -0.81172908 -0.8898523 0.61882469 -185.06401 0 1368400 -185.06402 -185.06402 0.23557017 0.38988914 0.10124168 0.21557968 -185.06402 0 1368500 -185.06402 -185.06402 -0.23556197 -0.099129358 -0.30363831 -0.30391825 -185.06402 0 1368600 -185.06402 -185.06402 0.11316604 0.094464294 0.094336966 0.15069686 -185.06402 0 1368700 -185.06402 -185.06402 0.24037445 0.12419368 0.11723843 0.47969122 -185.06402 0 1368800 -185.06402 -185.06402 0.0034944389 -0.015272677 -0.0031760426 0.028932037 -185.06402 0 1368900 -185.06402 -185.06402 -0.023784042 -0.0026434532 -0.000763711 -0.067944961 -185.06402 0 1369000 -185.06402 -185.06402 0.0012696148 9.4428098e-05 0.026283242 -0.022568826 -185.06402 0 1369100 -185.06402 -185.06402 -2.4129029e-05 0.00016361991 -0.00023440418 -1.6028097e-06 -185.06402 0 1369187 -185.06402 -185.06402 0.00012352017 0.0002607712 -6.5795636e-05 0.00017558493 -185.06402 0 Loop time of 11.4507 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 = -185.063955977 -185.064018826 -185.064018826 Force two-norm initial, final = 0.0754352 1.4768e-06 Force max component initial, final = 0.060624 1.08956e-06 Final line search alpha, max atom move = 1 1.08956e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.227 | 10.227 | 10.227 | 0.0 | 89.31 Neigh | 0.14774 | 0.14774 | 0.14774 | 0.0 | 1.29 Comm | 0.2435 | 0.2435 | 0.2435 | 0.0 | 2.13 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 0.02 Other | | 0.8305 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369187 -185.08783 -185.08783 -0.45159548 34.879592 2.6065172 -38.840896 -185.08783 0 1369200 -185.08804 -185.08804 1.2476777 1.3720501 0.92512823 1.4458549 -185.08804 0 1369300 -185.08809 -185.08809 -0.0068393293 -0.45073767 -0.044553146 0.47477283 -185.08809 0 1369400 -185.08809 -185.08809 -0.056743641 -0.0053301077 -0.094247213 -0.070653601 -185.08809 0 1369500 -185.08809 -185.08809 0.050757461 0.0017861059 0.16224627 -0.011759995 -185.08809 0 1369600 -185.08809 -185.08809 -0.00021701318 -0.0028049011 0.0024729814 -0.00031911984 -185.08809 0 1369614 -185.08809 -185.08809 -0.0022125256 -0.0010717478 -0.0025613057 -0.0030045232 -185.08809 0 Loop time of 5.65552 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.087827472 -185.088089124 -185.088089124 Force two-norm initial, final = 0.220819 1.72188e-05 Force max component initial, final = 0.162296 1.25558e-05 Final line search alpha, max atom move = 1 1.25558e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7544 | 4.7544 | 4.7544 | 0.0 | 84.07 Neigh | 0.42308 | 0.42308 | 0.42308 | 0.0 | 7.48 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 1.91 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.02 Other | | 0.3691 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369614 -185.12101 -185.12101 -9.5943802 32.839307 -4.3597308 -57.262717 -185.12101 0 1369700 -185.12159 -185.12159 -0.73191692 -0.98864631 -0.56626694 -0.64083749 -185.12159 0 1369800 -185.12161 -185.12161 0.090653872 0.11111693 0.10624398 0.054600707 -185.12161 0 1369900 -185.12162 -185.12162 -0.6857579 -0.69773845 -0.14352045 -1.2160148 -185.12162 0 1370000 -185.12162 -185.12162 -0.064212308 -0.38630046 0.06509378 0.12856976 -185.12162 0 1370100 -185.12162 -185.12162 0.025923671 0.036384721 0.095529656 -0.054143366 -185.12162 0 1370200 -185.12162 -185.12162 0.013140151 0.011770981 0.0097146775 0.017934796 -185.12162 0 1370300 -185.12162 -185.12162 0.00090381531 0.013587571 -0.017763186 0.0068870609 -185.12162 0 1370400 -185.12162 -185.12162 -0.00021111654 -0.0002424102 -0.00037737207 -1.3567349e-05 -185.12162 0 1370500 -185.12162 -185.12162 -7.9855054e-07 6.2230054e-06 7.5391883e-07 -9.3725758e-06 -185.12162 0 1370600 -185.12162 -185.12162 5.1424798e-07 6.9124599e-07 -2.6049361e-07 1.1119916e-06 -185.12162 0 1370607 -185.12162 -185.12162 -1.3727567e-08 -1.1420778e-07 -1.4137621e-07 2.1440129e-07 -185.12162 0 Loop time of 13.1179 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.121012902 -185.121617818 -185.121617818 Force two-norm initial, final = 0.280612 1.75173e-09 Force max component initial, final = 0.239265 8.95924e-10 Final line search alpha, max atom move = 1 8.95924e-10 Iterations, force evaluations = 993 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.22 | 11.22 | 11.22 | 0.0 | 85.53 Neigh | 0.80312 | 0.80312 | 0.80312 | 0.0 | 6.12 Comm | 0.37489 | 0.37489 | 0.37489 | 0.0 | 2.86 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 0.02 Other | | 0.7175 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 159 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 : 1370607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370607 -185.16285 -185.16285 -16.425314 32.956095 -8.6791779 -73.55286 -185.16285 0 1370700 -185.16386 -185.16386 -1.0664132 0.56605158 2.6505762 -6.4158673 -185.16386 0 1370800 -185.16391 -185.16391 0.27519751 0.449303 0.29274398 0.083545538 -185.16391 0 1370900 -185.16393 -185.16393 -0.12397583 -0.41292492 0.1264541 -0.085456651 -185.16393 0 1371000 -185.16394 -185.16394 0.065364464 0.067311322 0.10759984 0.021182226 -185.16394 0 1371100 -185.16394 -185.16394 0.037384493 -0.17972434 0.17367164 0.11820618 -185.16394 0 1371200 -185.16394 -185.16394 0.022581126 0.065445089 -0.037342612 0.0396409 -185.16394 0 1371300 -185.16394 -185.16394 0.013052619 0.010961382 -0.0091325262 0.037329001 -185.16394 0 1371400 -185.16394 -185.16394 -0.0077621115 -0.012107785 -0.0049673347 -0.0062112152 -185.16394 0 1371500 -185.16394 -185.16394 0.032188139 0.014872099 0.012506141 0.069186177 -185.16394 0 1371600 -185.16394 -185.16394 -0.0099548996 -0.01357946 -0.0081302123 -0.0081550261 -185.16394 0 1371601 -185.16394 -185.16394 0.0026797268 -0.0017619201 0.0032889623 0.0065121383 -185.16394 0 Loop time of 14.0055 on 1 procs for 994 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.162847746 -185.163936431 -185.163936431 Force two-norm initial, final = 0.344036 4.43323e-05 Force max component initial, final = 0.307281 2.72076e-05 Final line search alpha, max atom move = 1 2.72076e-05 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.03 | 11.03 | 11.03 | 0.0 | 78.76 Neigh | 1.5279 | 1.5279 | 1.5279 | 0.0 | 10.91 Comm | 0.52871 | 0.52871 | 0.52871 | 0.0 | 3.77 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.0020735 | 0.0020735 | 0.0020735 | 0.0 | 0.01 Other | | 0.9162 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 314 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371601 -185.2128 -185.2128 -27.234654 35.19208 -10.240792 -106.65525 -185.2128 0 1371700 -185.21428 -185.21428 -5.2782945 -5.9393977 -4.723296 -5.1721899 -185.21428 0 1371800 -185.21431 -185.21431 -0.008784526 -0.047707139 0.012332777 0.0090207837 -185.21431 0 1371900 -185.21432 -185.21432 -0.22337732 -0.31142093 -0.038999242 -0.31971179 -185.21432 0 1372000 -185.21432 -185.21432 -0.00012243157 -0.00020116347 -0.0044630734 0.0042969422 -185.21432 0 1372100 -185.21432 -185.21432 -9.5790104e-06 0.00010661965 -0.00013992867 4.5719901e-06 -185.21432 0 1372200 -185.21432 -185.21432 1.6032156e-06 4.3910533e-06 -5.542113e-07 9.7280491e-07 -185.21432 0 1372234 -185.21432 -185.21432 -5.1257523e-08 -4.7581086e-07 3.2899809e-07 -6.9597944e-09 -185.21432 0 Loop time of 8.6326 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.212804929 -185.21431543 -185.21431543 Force two-norm initial, final = 0.476515 7.34624e-09 Force max component initial, final = 0.445462 1.98635e-09 Final line search alpha, max atom move = 1 1.98635e-09 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2736 | 7.2736 | 7.2736 | 0.0 | 84.26 Neigh | 0.64272 | 0.64272 | 0.64272 | 0.0 | 7.45 Comm | 0.21688 | 0.21688 | 0.21688 | 0.0 | 2.51 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.02 Other | | 0.4979 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 141 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 : 1372234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372234 -185.26854 -185.26854 -26.959958 39.294882 -3.9441206 -116.23063 -185.26854 0 1372300 -185.27025 -185.27025 9.7053502 14.333948 6.8324457 7.9496573 -185.27025 0 1372400 -185.27033 -185.27033 -0.71787411 -0.22059922 -0.4017993 -1.5312238 -185.27033 0 1372500 -185.27035 -185.27035 -1.7581635 -1.2725731 -1.0615826 -2.9403349 -185.27035 0 1372600 -185.27036 -185.27036 -0.03880076 -0.020122292 -0.076805164 -0.019474826 -185.27036 0 1372700 -185.27036 -185.27036 -0.026723435 0.020457372 -0.037579239 -0.063048437 -185.27036 0 1372800 -185.27036 -185.27036 -0.020228701 -0.023673468 -0.015342367 -0.021670269 -185.27036 0 1372900 -185.27036 -185.27036 4.2452211e-05 -0.001250788 0.00059481013 0.00078333452 -185.27036 0 1372955 -185.27036 -185.27036 -6.6323777e-06 7.4327145e-05 0.00011216586 -0.00020639014 -185.27036 0 Loop time of 10.8736 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.268539683 -185.27035858 -185.27035858 Force two-norm initial, final = 0.51877 3.54072e-06 Force max component initial, final = 0.485322 8.61913e-07 Final line search alpha, max atom move = 0.5 4.30957e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2352 | 8.2352 | 8.2352 | 0.0 | 75.74 Neigh | 1.5768 | 1.5768 | 1.5768 | 0.0 | 14.50 Comm | 0.33165 | 0.33165 | 0.33165 | 0.0 | 3.05 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 0.01 Other | | 0.7282 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 382 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372955 -185.32745 -185.32745 -19.68783 46.412117 -0.19237516 -105.28323 -185.32745 0 1373000 -185.32907 -185.32907 -2.3118937 -5.137256 1.4745984 -3.2730235 -185.32907 0 1373100 -185.32923 -185.32923 -2.5489054 0.65385071 -0.84715371 -7.4534132 -185.32923 0 1373200 -185.32925 -185.32925 -0.075025027 -0.041927498 0.37284744 -0.55599502 -185.32925 0 1373300 -185.32925 -185.32925 -0.23005773 -0.2469866 -0.0036047933 -0.43958181 -185.32925 0 1373400 -185.32925 -185.32925 0.046611777 0.37045187 -0.022785671 -0.20783087 -185.32925 0 1373500 -185.32925 -185.32925 0.012048284 -0.033243922 -0.1265797 0.19596847 -185.32925 0 1373600 -185.32925 -185.32925 0.0032024322 0.0032272975 0.0013297542 0.0050502449 -185.32925 0 1373700 -185.32925 -185.32925 0.00088158464 0.00094981605 0.00088955657 0.0008053813 -185.32925 0 1373800 -185.32925 -185.32925 -6.3212903e-06 4.7791139e-05 4.1682623e-06 -7.0923272e-05 -185.32925 0 1373900 -185.32925 -185.32925 -4.7478801e-06 -6.9866649e-06 -2.5140435e-06 -4.7429318e-06 -185.32925 0 1374000 -185.32925 -185.32925 2.9658891e-07 4.0439958e-07 -7.649723e-07 1.2503395e-06 -185.32925 0 1374005 -185.32925 -185.32925 -6.0195587e-08 3.5686498e-07 -3.2560983e-07 -2.1184191e-07 -185.32925 0 Loop time of 14.3183 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 = -185.327446484 -185.329253197 -185.329253197 Force two-norm initial, final = 0.487259 2.26867e-09 Force max component initial, final = 0.439491 1.48893e-09 Final line search alpha, max atom move = 1 1.48893e-09 Iterations, force evaluations = 1050 2099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.225 | 12.225 | 12.225 | 0.0 | 85.38 Neigh | 1.0498 | 1.0498 | 1.0498 | 0.0 | 7.33 Comm | 0.30644 | 0.30644 | 0.30644 | 0.0 | 2.14 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0021136 | 0.0021136 | 0.0021136 | 0.0 | 0.01 Other | | 0.7347 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 244 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374005 -185.38639 -185.38639 -19.62315 46.983111 2.3553927 -108.20796 -185.38639 0 1374100 -185.38819 -185.38819 3.8449521 -1.0656392 2.5690535 10.031442 -185.38819 0 1374200 -185.38821 -185.38821 -1.0694475 -0.60115033 -0.090002579 -2.5171895 -185.38821 0 1374300 -185.38822 -185.38822 -0.86756913 -0.015873484 -0.18121941 -2.4056145 -185.38822 0 1374400 -185.38822 -185.38822 0.13028681 0.11524125 0.22472178 0.050897403 -185.38822 0 1374500 -185.38822 -185.38822 -0.090641742 -0.12068609 -0.26130246 0.11006333 -185.38822 0 1374600 -185.38822 -185.38822 0.037012013 0.052388198 0.039105431 0.019542411 -185.38822 0 1374700 -185.38822 -185.38822 0.025279026 0.021540753 0.012137931 0.042158393 -185.38822 0 1374800 -185.38822 -185.38822 0.0070432376 0.023466804 -0.031018659 0.028681568 -185.38822 0 1374895 -185.38822 -185.38822 -1.3250928e-05 -5.5192489e-05 3.1551748e-05 -1.6112042e-05 -185.38822 0 Loop time of 12.6466 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.38638652 -185.388223727 -185.388223727 Force two-norm initial, final = 0.499057 7.28955e-07 Force max component initial, final = 0.451591 2.30226e-07 Final line search alpha, max atom move = 1 2.30226e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.307 | 10.307 | 10.307 | 0.0 | 81.50 Neigh | 1.3194 | 1.3194 | 1.3194 | 0.0 | 10.43 Comm | 0.39226 | 0.39226 | 0.39226 | 0.0 | 3.10 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.01 Other | | 0.6259 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22461 ave 22461 max 22461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22461 Ave neighs/atom = 193.629 Neighbor list builds = 308 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374895 -185.44145 -185.44145 -24.182542 35.940914 1.841465 -110.33001 -185.44145 0 1374900 -185.44244 -185.44244 0.48112338 27.964554 -52.788224 26.26704 -185.44244 0 1375000 -185.4431 -185.4431 1.9048802 4.2519889 -0.58212479 2.0447764 -185.4431 0 1375100 -185.4432 -185.4432 0.15043635 4.1708368 1.7275272 -5.447055 -185.4432 0 1375200 -185.44321 -185.44321 -0.22292715 0.1242026 -0.85949409 0.066510049 -185.44321 0 1375300 -185.44321 -185.44321 -0.0073877241 0.012411771 0.054782392 -0.089357335 -185.44321 0 1375400 -185.44321 -185.44321 -0.041476931 0.20667259 -0.064912282 -0.26619111 -185.44321 0 1375500 -185.44321 -185.44321 0.029945765 0.011772925 0.026165958 0.051898411 -185.44321 0 1375600 -185.44321 -185.44321 0.00015797464 0.00033465746 -1.1035624e-05 0.00015030209 -185.44321 0 1375700 -185.44321 -185.44321 1.4175076e-05 -4.7754743e-05 3.7917695e-07 8.9900795e-05 -185.44321 0 1375800 -185.44321 -185.44321 2.4572152e-06 2.8759927e-05 -3.8451667e-05 1.7063385e-05 -185.44321 0 1375900 -185.44321 -185.44321 5.2940593e-08 6.6163368e-07 -1.5323596e-06 1.0295477e-06 -185.44321 0 1376000 -185.44321 -185.44321 -3.2116185e-08 -3.6131063e-08 -5.7865007e-08 -2.3524834e-09 -185.44321 0 1376002 -185.44321 -185.44321 -7.0241801e-10 1.3095751e-08 -6.8343856e-09 -8.3686199e-09 -185.44321 0 Loop time of 14.9113 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.441446189 -185.443208981 -185.443208981 Force two-norm initial, final = 0.490363 8.03216e-11 Force max component initial, final = 0.460355 5.46158e-11 Final line search alpha, max atom move = 1 5.46158e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 84.33 Neigh | 1.019 | 1.019 | 1.019 | 0.0 | 6.83 Comm | 0.38099 | 0.38099 | 0.38099 | 0.0 | 2.56 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0022604 | 0.0022604 | 0.0022604 | 0.0 | 0.02 Other | | 0.9344 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 216 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 : 1376002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376002 -185.48893 -185.48893 -15.373641 29.596529 6.4284126 -82.145864 -185.48893 0 1376100 -185.49006 -185.49006 -2.9962008 -3.8773933 -4.4722534 -0.63895563 -185.49006 0 1376200 -185.49008 -185.49008 -0.7631819 -1.2955848 -1.3018938 0.30793294 -185.49008 0 1376300 -185.49009 -185.49009 -0.10291366 -0.089270039 -0.055804066 -0.16366687 -185.49009 0 1376400 -185.49009 -185.49009 0.0016882438 -0.0041405111 0.018012291 -0.0088070488 -185.49009 0 1376500 -185.49009 -185.49009 0.006246623 0.009272028 0.0045679391 0.0048999018 -185.49009 0 1376574 -185.49009 -185.49009 4.6909232e-05 -7.1231892e-05 0.00011964433 9.2315261e-05 -185.49009 0 Loop time of 8.16758 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.488931844 -185.490089941 -185.490089941 Force two-norm initial, final = 0.371029 7.1197e-07 Force max component initial, final = 0.342676 4.9904e-07 Final line search alpha, max atom move = 1 4.9904e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3309 | 6.3309 | 6.3309 | 0.0 | 77.51 Neigh | 1.0297 | 1.0297 | 1.0297 | 0.0 | 12.61 Comm | 0.32019 | 0.32019 | 0.32019 | 0.0 | 3.92 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.01 Other | | 0.4853 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 206 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 : 1376574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376574 -185.52448 -185.52448 -11.386645 17.053457 10.513748 -61.72714 -185.52448 0 1376600 -185.52505 -185.52505 1.110664 0.98999379 -1.2239391 3.5659374 -185.52505 0 1376700 -185.52512 -185.52512 4.8010674 5.1104805 5.5477271 3.7449946 -185.52512 0 1376800 -185.52514 -185.52514 -0.19501803 -0.17671339 -0.055173125 -0.35316758 -185.52514 0 1376900 -185.52515 -185.52515 -0.0013730228 0.045356024 -0.021622694 -0.027852398 -185.52515 0 1377000 -185.52515 -185.52515 0.0063352205 -0.01143461 0.052706291 -0.02226602 -185.52515 0 1377100 -185.52515 -185.52515 0.0043581773 0.010284538 0.0019050351 0.00088495903 -185.52515 0 1377200 -185.52515 -185.52515 0.00029755182 0.00019700141 0.00058972829 0.00010592576 -185.52515 0 1377300 -185.52515 -185.52515 -3.9859487e-07 1.097041e-05 -1.1968651e-05 -1.9754334e-07 -185.52515 0 1377313 -185.52515 -185.52515 -1.4418474e-06 -1.7723585e-05 1.4227502e-05 -8.2945849e-07 -185.52515 0 Loop time of 10.3914 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.524479554 -185.525146134 -185.525146134 Force two-norm initial, final = 0.275201 1.32056e-07 Force max component initial, final = 0.25746 7.39067e-08 Final line search alpha, max atom move = 0.5 3.69534e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1848 | 8.1848 | 8.1848 | 0.0 | 78.77 Neigh | 1.2795 | 1.2795 | 1.2795 | 0.0 | 12.31 Comm | 0.37549 | 0.37549 | 0.37549 | 0.0 | 3.61 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.021927 | 0.021927 | 0.021927 | 0.0 | 0.21 Other | | 0.5293 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 234 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377313 -185.54574 -185.54574 -10.798301 3.2800139 5.6150555 -41.289971 -185.54574 0 1377400 -185.546 -185.546 -1.5394914 -1.4810392 -1.9706222 -1.1668128 -185.546 0 1377500 -185.54601 -185.54601 -0.13241871 -1.0142654 -1.0208985 1.6379078 -185.54601 0 1377600 -185.54601 -185.54601 0.0095052586 -0.067804496 -0.012951163 0.10927143 -185.54601 0 1377700 -185.54601 -185.54601 0.0080926558 0.023161476 -0.0058907919 0.0070072834 -185.54601 0 1377800 -185.54601 -185.54601 9.0763901e-05 -0.0012443293 0.00086063842 0.00065598257 -185.54601 0 1377810 -185.54601 -185.54601 0.00010907482 0.00011810832 5.7215467e-05 0.00015190068 -185.54601 0 Loop time of 6.89221 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545737478 -185.546011068 -185.546011068 Force two-norm initial, final = 0.177069 1.57907e-06 Force max component initial, final = 0.1722 6.33547e-07 Final line search alpha, max atom move = 1 6.33547e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8228 | 5.8228 | 5.8228 | 0.0 | 84.48 Neigh | 0.44722 | 0.44722 | 0.44722 | 0.0 | 6.49 Comm | 0.23799 | 0.23799 | 0.23799 | 0.0 | 3.45 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.01 Other | | 0.383 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 140 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377810 -185.55185 -185.55185 -4.0146157 -12.118116 11.353021 -11.278752 -185.55185 0 1377900 -185.5519 -185.5519 1.2231127 0.054718216 1.6270517 1.9875681 -185.5519 0 1378000 -185.5519 -185.5519 -0.2031161 -0.43082224 -0.50270069 0.32417464 -185.5519 0 1378100 -185.5519 -185.5519 -0.063218357 -0.10918994 -0.14396847 0.06350334 -185.5519 0 1378200 -185.5519 -185.5519 -0.070864228 0.098884582 -0.041487367 -0.2699899 -185.5519 0 1378300 -185.5519 -185.5519 0.041089116 0.048284545 -0.03214124 0.10712404 -185.5519 0 1378400 -185.5519 -185.5519 0.0016575066 0.0042647913 0.0046613288 -0.0039536001 -185.5519 0 1378500 -185.5519 -185.5519 -0.0061931624 -0.014969841 0.005897982 -0.0095076285 -185.5519 0 1378600 -185.5519 -185.5519 -5.1086989e-05 0.00010809745 0.00016253095 -0.00042388937 -185.5519 0 1378700 -185.5519 -185.5519 -1.18844e-08 -1.7418154e-08 -7.7635321e-09 -1.0471514e-08 -185.5519 0 1378715 -185.5519 -185.5519 5.1995473e-09 -2.8256858e-08 2.4314831e-09 4.1424016e-08 -185.5519 0 Loop time of 11.5292 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.551850347 -185.551898239 -185.551898239 Force two-norm initial, final = 0.0843465 2.10407e-10 Force max component initial, final = 0.0505338 1.7274e-10 Final line search alpha, max atom move = 1 1.7274e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.245 | 10.245 | 10.245 | 0.0 | 88.86 Neigh | 0.19512 | 0.19512 | 0.19512 | 0.0 | 1.69 Comm | 0.34644 | 0.34644 | 0.34644 | 0.0 | 3.00 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.02 Other | | 0.7405 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 42 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 : 1378715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378715 -185.54331 -185.54331 0.55379825 -31.874872 18.822832 14.713435 -185.54331 0 1378800 -185.54338 -185.54338 0.25463878 0.01006159 0.43866226 0.31519248 -185.54338 0 1378900 -185.54338 -185.54338 -0.076851556 -0.07090899 -0.11012233 -0.049523343 -185.54338 0 1379000 -185.54338 -185.54338 -0.00080748345 0.00059632204 0.0090631071 -0.01208188 -185.54338 0 1379100 -185.54338 -185.54338 4.7679052e-06 -0.0001331532 -0.00018595662 0.00033341353 -185.54338 0 1379200 -185.54338 -185.54338 3.6852351e-06 -3.4582076e-06 1.6280183e-05 -1.76627e-06 -185.54338 0 1379257 -185.54338 -185.54338 -1.3153289e-07 -1.3264933e-07 -1.3077196e-07 -1.3117736e-07 -185.54338 0 Loop time of 6.92695 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.543312939 -185.543382972 -185.543382972 Force two-norm initial, final = 0.166703 1.40733e-09 Force max component initial, final = 0.132912 5.53236e-10 Final line search alpha, max atom move = 1 5.53236e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2366 | 6.2366 | 6.2366 | 0.0 | 90.03 Neigh | 0.044837 | 0.044837 | 0.044837 | 0.0 | 0.65 Comm | 0.16831 | 0.16831 | 0.16831 | 0.0 | 2.43 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.02 Other | | 0.4759 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379257 -185.52126 -185.52126 9.1988138 -39.169197 27.484821 39.280818 -185.52126 0 1379300 -185.52154 -185.52154 0.23825827 0.37426642 -1.8598981 2.2004065 -185.52154 0 1379400 -185.52156 -185.52156 -0.014678044 0.16314745 -0.060477953 -0.14670363 -185.52156 0 1379500 -185.52156 -185.52156 -0.04238936 0.1229557 0.026268211 -0.27639199 -185.52156 0 1379600 -185.52156 -185.52156 0.0041303609 0.001872391 0.017075952 -0.0065572606 -185.52156 0 1379700 -185.52156 -185.52156 -0.00016905357 -4.7149562e-05 -0.00011683073 -0.00034318042 -185.52156 0 1379740 -185.52156 -185.52156 -7.3711642e-05 -0.000604587 0.00017544168 0.00020801039 -185.52156 0 Loop time of 6.45559 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.521256901 -185.521564754 -185.521564754 Force two-norm initial, final = 0.260221 3.10821e-06 Force max component initial, final = 0.163795 2.5219e-06 Final line search alpha, max atom move = 1 2.5219e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6412 | 5.6412 | 5.6412 | 0.0 | 87.38 Neigh | 0.21801 | 0.21801 | 0.21801 | 0.0 | 3.38 Comm | 0.17284 | 0.17284 | 0.17284 | 0.0 | 2.68 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.02 Other | | 0.4224 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 82 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 : 1379740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379740 -185.48924 -185.48924 8.5866627 -55.907806 28.422053 53.245741 -185.48924 0 1379800 -185.48978 -185.48978 -0.093371949 -1.0302435 -0.18704653 0.93717416 -185.48978 0 1379900 -185.4898 -185.4898 0.4188728 2.1438661 2.3768403 -3.264088 -185.4898 0 1380000 -185.48981 -185.48981 -0.055007108 -0.094497707 -0.11392088 0.043397257 -185.48981 0 1380100 -185.48981 -185.48981 -0.0032873735 0.10380276 0.096822187 -0.21048707 -185.48981 0 1380200 -185.48981 -185.48981 -0.0029599097 -0.0022817143 -0.003767772 -0.0028302428 -185.48981 0 1380294 -185.48981 -185.48981 -0.0011596815 -0.00071888171 -0.0010357081 -0.0017244546 -185.48981 0 Loop time of 7.73429 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 = -185.489242819 -185.489807809 -185.489807809 Force two-norm initial, final = 0.346149 9.45819e-06 Force max component initial, final = 0.233146 7.19031e-06 Final line search alpha, max atom move = 1 7.19031e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2468 | 6.2468 | 6.2468 | 0.0 | 80.77 Neigh | 0.82227 | 0.82227 | 0.82227 | 0.0 | 10.63 Comm | 0.28765 | 0.28765 | 0.28765 | 0.0 | 3.72 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.01 Other | | 0.3762 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 159 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 : 1380294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380294 -185.45106 -185.45106 8.7898564 -62.378181 24.423921 64.32383 -185.45106 0 1380300 -185.45159 -185.45159 -4.7154396 -8.01499 1.2434512 -7.3747799 -185.45159 0 1380400 -185.45183 -185.45183 -0.013507671 0.054508572 -0.18663714 0.091605553 -185.45183 0 1380500 -185.45184 -185.45184 -0.87637813 -1.3342022 -1.2687928 -0.02613936 -185.45184 0 1380600 -185.45184 -185.45184 -0.1003461 -0.13171441 -0.040758717 -0.12856517 -185.45184 0 1380700 -185.45184 -185.45184 -0.0062880388 -0.22301463 0.00081757279 0.20333294 -185.45184 0 1380800 -185.45184 -185.45184 -0.00020627265 -0.0079146117 -0.00071207221 0.008007866 -185.45184 0 1380801 -185.45184 -185.45184 -0.0011398581 0.00046768911 -0.0017712408 -0.0021160227 -185.45184 0 Loop time of 6.97512 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.451060375 -185.451838519 -185.451838519 Force two-norm initial, final = 0.39115 2.18606e-05 Force max component initial, final = 0.268263 8.82338e-06 Final line search alpha, max atom move = 1 8.82338e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6836 | 5.6836 | 5.6836 | 0.0 | 81.48 Neigh | 0.60249 | 0.60249 | 0.60249 | 0.0 | 8.64 Comm | 0.33199 | 0.33199 | 0.33199 | 0.0 | 4.76 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.021426 | 0.021426 | 0.021426 | 0.0 | 0.31 Other | | 0.3354 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 128 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380801 -185.41046 -185.41046 11.844674 -55.22732 17.812777 72.948566 -185.41046 0 1380900 -185.41133 -185.41133 -1.5410882 -2.5311548 0.020807511 -2.1129174 -185.41133 0 1381000 -185.41135 -185.41135 0.99231657 0.71034203 0.30680243 1.9598052 -185.41135 0 1381100 -185.41136 -185.41136 1.0664113 0.58446925 0.80342595 1.8113386 -185.41136 0 1381200 -185.41136 -185.41136 -0.059927734 -0.067490866 -0.057394609 -0.054897726 -185.41136 0 1381300 -185.41136 -185.41136 -0.027722497 -0.031105875 -0.039005175 -0.013056443 -185.41136 0 1381400 -185.41136 -185.41136 -0.002630543 -0.0092005845 -0.0023152888 0.0036242443 -185.41136 0 1381500 -185.41136 -185.41136 -0.0067713925 -0.015193032 -0.012765692 0.0076445465 -185.41136 0 1381600 -185.41136 -185.41136 7.642628e-05 -0.0011156446 0.0011369702 0.00020795322 -185.41136 0 1381700 -185.41136 -185.41136 6.5608193e-07 -1.1430361e-07 6.4334996e-07 1.4391995e-06 -185.41136 0 1381800 -185.41136 -185.41136 3.4523746e-08 -4.3341038e-08 8.2877101e-08 6.4035174e-08 -185.41136 0 1381900 -185.41136 -185.41136 5.4457403e-08 6.7729085e-08 -2.3628677e-08 1.192718e-07 -185.41136 0 1382000 -185.41136 -185.41136 -2.8967398e-08 -1.2105643e-07 9.5831841e-08 -6.1677602e-08 -185.41136 0 1382100 -185.41136 -185.41136 2.1196605e-10 9.5032731e-09 -1.3168369e-08 4.300994e-09 -185.41136 0 1382178 -185.41136 -185.41136 2.1973493e-09 -5.0342014e-10 3.0931651e-09 4.002303e-09 -185.41136 0 Loop time of 18.6812 on 1 procs for 1377 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.41046031 -185.411363207 -185.411363207 Force two-norm initial, final = 0.393163 2.12375e-11 Force max component initial, final = 0.304258 1.66906e-11 Final line search alpha, max atom move = 1 1.66906e-11 Iterations, force evaluations = 1377 2753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.672 | 15.672 | 15.672 | 0.0 | 83.89 Neigh | 1.2735 | 1.2735 | 1.2735 | 0.0 | 6.82 Comm | 0.49347 | 0.49347 | 0.49347 | 0.0 | 2.64 Output | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.00 Modify | 0.039544 | 0.039544 | 0.039544 | 0.0 | 0.21 Other | | 1.203 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 294 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382178 -185.37061 -185.37061 11.890099 -47.410096 11.116437 71.963956 -185.37061 0 1382200 -185.37132 -185.37132 -4.5296051 -3.5728524 -12.006066 1.9901034 -185.37132 0 1382300 -185.37146 -185.37146 0.33656453 0.0071215643 -0.50999461 1.5125666 -185.37146 0 1382400 -185.37146 -185.37146 0.0039512279 0.029598374 0.0036924391 -0.021437129 -185.37146 0 1382500 -185.37146 -185.37146 0.13373535 0.21309066 0.18238053 0.0057348476 -185.37146 0 1382600 -185.37146 -185.37146 9.6709628e-06 -0.00034343274 0.00089871239 -0.00052626676 -185.37146 0 1382620 -185.37146 -185.37146 4.2267324e-05 0.00015908039 0.0003630315 -0.00039530992 -185.37146 0 Loop time of 5.9784 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.370613618 -185.371464677 -185.371464677 Force two-norm initial, final = 0.366923 3.29818e-06 Force max component initial, final = 0.300191 1.6488e-06 Final line search alpha, max atom move = 1 1.6488e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0778 | 5.0778 | 5.0778 | 0.0 | 84.94 Neigh | 0.30866 | 0.30866 | 0.30866 | 0.0 | 5.16 Comm | 0.17148 | 0.17148 | 0.17148 | 0.0 | 2.87 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.01 Other | | 0.4194 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 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 : 1382620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382620 -185.33481 -185.33481 10.597469 -41.1763 7.6419881 65.326719 -185.33481 0 1382700 -185.33547 -185.33547 0.34740658 0.21253779 0.093551405 0.73613053 -185.33547 0 1382800 -185.33549 -185.33549 0.032477829 -0.12368777 -0.23928476 0.46040602 -185.33549 0 1382900 -185.33549 -185.33549 -0.067286352 0.052958383 -0.14629109 -0.10852635 -185.33549 0 1383000 -185.33549 -185.33549 -0.071364815 -0.085517245 -0.075133166 -0.053444033 -185.33549 0 1383100 -185.33549 -185.33549 0.02959282 0.11875841 -0.22293474 0.19295479 -185.33549 0 1383200 -185.33549 -185.33549 0.00040834531 0.00064521034 0.0017628918 -0.0011830662 -185.33549 0 1383300 -185.33549 -185.33549 0.00055023469 0.00090497676 -0.00074243562 0.0014881629 -185.33549 0 1383400 -185.33549 -185.33549 -1.2935251e-05 -2.4345703e-05 -2.9231079e-06 -1.1536942e-05 -185.33549 0 1383500 -185.33549 -185.33549 1.0437432e-06 8.3567282e-07 1.2996191e-06 9.9593777e-07 -185.33549 0 1383600 -185.33549 -185.33549 -9.1258694e-08 -6.4462443e-08 1.0862696e-08 -2.2017633e-07 -185.33549 0 1383604 -185.33549 -185.33549 -4.2151262e-09 -3.1631186e-08 3.3989372e-08 -1.5003565e-08 -185.33549 0 Loop time of 12.8746 on 1 procs for 984 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.334812496 -185.335494802 -185.335494802 Force two-norm initial, final = 0.327783 2.34849e-10 Force max component initial, final = 0.272545 1.41808e-10 Final line search alpha, max atom move = 1 1.41808e-10 Iterations, force evaluations = 984 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.182 | 11.182 | 11.182 | 0.0 | 86.85 Neigh | 0.42641 | 0.42641 | 0.42641 | 0.0 | 3.31 Comm | 0.31069 | 0.31069 | 0.31069 | 0.0 | 2.41 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0020056 | 0.0020056 | 0.0020056 | 0.0 | 0.02 Other | | 0.9531 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383604 -185.30543 -185.30543 8.3686917 -35.88637 3.7832898 57.209156 -185.30543 0 1383700 -185.3059 -185.3059 -0.72189643 -1.3155274 -1.0175033 0.1673414 -185.3059 0 1383800 -185.30592 -185.30592 0.34844746 -1.0530442 2.3308142 -0.23242764 -185.30592 0 1383900 -185.30592 -185.30592 0.073863466 -0.093733753 0.06960614 0.24571801 -185.30592 0 1384000 -185.30592 -185.30592 0.021931106 0.027371849 0.068281591 -0.029860123 -185.30592 0 1384100 -185.30592 -185.30592 -0.021359939 -0.0081986222 -0.063117835 0.0072366409 -185.30592 0 1384200 -185.30592 -185.30592 -0.0018047425 0.01992162 0.021756576 -0.047092423 -185.30592 0 1384300 -185.30592 -185.30592 0.01767802 0.022221053 0.031129543 -0.0003165358 -185.30592 0 1384400 -185.30592 -185.30592 0.0073366364 -0.00036727449 -0.0056222374 0.027999421 -185.30592 0 1384500 -185.30592 -185.30592 0.0018481001 -0.0096050628 0.0067012784 0.0084480846 -185.30592 0 1384600 -185.30592 -185.30592 0.00024360381 -0.0031500091 -0.0046148236 0.0084956441 -185.30592 0 1384631 -185.30592 -185.30592 0.0089288167 0.0055962999 0.012448984 0.0087411659 -185.30592 0 Loop time of 13.5873 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.305426695 -185.305917632 -185.305917632 Force two-norm initial, final = 0.285389 7.16557e-05 Force max component initial, final = 0.238712 5.19463e-05 Final line search alpha, max atom move = 1 5.19463e-05 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.901 | 11.901 | 11.901 | 0.0 | 87.59 Neigh | 0.53131 | 0.53131 | 0.53131 | 0.0 | 3.91 Comm | 0.18061 | 0.18061 | 0.18061 | 0.0 | 1.33 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0020387 | 0.0020387 | 0.0020387 | 0.0 | 0.02 Other | | 0.9718 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 157 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 : 1384631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384631 -185.28442 -185.28442 5.338477 -29.698025 2.9925096 42.720946 -185.28442 0 1384700 -185.28468 -185.28468 -0.24118487 -0.58182588 -0.83173028 0.69000156 -185.28468 0 1384800 -185.2847 -185.2847 0.23185964 -0.043032724 0.43361177 0.30499987 -185.2847 0 1384900 -185.28471 -185.28471 0.068936361 0.19205545 -0.22562697 0.2403806 -185.28471 0 1385000 -185.28471 -185.28471 0.088844111 0.5710814 -0.15185908 -0.15268999 -185.28471 0 1385100 -185.28471 -185.28471 -0.010910755 -0.033387824 -0.021340458 0.021996016 -185.28471 0 1385200 -185.28471 -185.28471 0.00022320269 0.0020645751 -0.0019985488 0.00060358176 -185.28471 0 1385300 -185.28471 -185.28471 -1.1270054e-06 -2.5269956e-05 6.947751e-06 1.4941189e-05 -185.28471 0 1385400 -185.28471 -185.28471 -1.6360284e-07 3.6566685e-07 -1.3162636e-07 -7.2484901e-07 -185.28471 0 1385500 -185.28471 -185.28471 5.4824145e-09 -1.9826922e-08 -1.5618618e-09 3.7836027e-08 -185.28471 0 1385600 -185.28471 -185.28471 -5.9390399e-09 7.8861493e-09 -2.6859773e-09 -2.3017292e-08 -185.28471 0 1385672 -185.28471 -185.28471 -1.4101492e-10 -1.9716259e-09 -1.0585979e-09 2.6071791e-09 -185.28471 0 Loop time of 13.6771 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.284419589 -185.284706406 -185.284706406 Force two-norm initial, final = 0.21963 1.75038e-11 Force max component initial, final = 0.17828 1.08794e-11 Final line search alpha, max atom move = 1 1.08794e-11 Iterations, force evaluations = 1041 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.029 | 12.029 | 12.029 | 0.0 | 87.95 Neigh | 0.3367 | 0.3367 | 0.3367 | 0.0 | 2.46 Comm | 0.39226 | 0.39226 | 0.39226 | 0.0 | 2.87 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.042973 | 0.042973 | 0.042973 | 0.0 | 0.31 Other | | 0.8758 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 132 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 : 1385672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385672 -185.27271 -185.27271 16.166865 1.0788659 6.2372313 41.184497 -185.27271 0 1385700 -185.27284 -185.27284 2.1880764 0.4214936 2.3095337 3.8332019 -185.27284 0 1385800 -185.27286 -185.27286 -0.92716114 -2.0125494 -1.5271922 0.75825813 -185.27286 0 1385900 -185.27287 -185.27287 -0.59565009 -1.0444324 -1.2814712 0.53895336 -185.27287 0 1386000 -185.27287 -185.27287 -0.0058791611 -0.084710406 -0.08034298 0.1474159 -185.27287 0 1386100 -185.27288 -185.27288 -0.019743746 -0.019777621 -0.021925688 -0.017527928 -185.27288 0 1386200 -185.27288 -185.27288 -0.0044397196 -0.0054455333 -0.040822247 0.032948622 -185.27288 0 1386300 -185.27288 -185.27288 -0.00065144022 0.0004517115 0.00099913932 -0.0034051715 -185.27288 0 1386356 -185.27288 -185.27288 0.00021334916 0.0029221541 -0.0013119855 -0.00097012114 -185.27288 0 Loop time of 9.82681 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 = -185.272708024 -185.272875176 -185.272875176 Force two-norm initial, final = 0.175226 1.47294e-05 Force max component initial, final = 0.171887 1.21979e-05 Final line search alpha, max atom move = 1 1.21979e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7998 | 7.7998 | 7.7998 | 0.0 | 79.37 Neigh | 1.0637 | 1.0637 | 1.0637 | 0.0 | 10.82 Comm | 0.3051 | 0.3051 | 0.3051 | 0.0 | 3.10 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.021814 | 0.021814 | 0.021814 | 0.0 | 0.22 Other | | 0.6362 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 262 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386356 -185.27079 -185.27079 8.5935876 3.0046192 2.4415132 20.33463 -185.27079 0 1386400 -185.27083 -185.27083 0.51688204 1.7631123 0.06644077 -0.27890695 -185.27083 0 1386500 -185.27084 -185.27084 0.065330475 0.00065710542 0.067805625 0.1275287 -185.27084 0 1386600 -185.27084 -185.27084 0.53905818 0.13501846 0.54174547 0.94041061 -185.27084 0 1386700 -185.27084 -185.27084 -0.064210058 -0.048380814 -0.025987579 -0.11826178 -185.27084 0 1386800 -185.27084 -185.27084 0.0044774168 0.0031671968 0.01472046 -0.0044554063 -185.27084 0 1386900 -185.27084 -185.27084 -0.0080475901 -0.014067112 -0.0020270351 -0.0080486228 -185.27084 0 1387000 -185.27084 -185.27084 0.0017465645 0.0032157223 -0.002288485 0.0043124561 -185.27084 0 1387100 -185.27084 -185.27084 5.2459334e-05 5.2613854e-05 4.2648404e-05 6.2115743e-05 -185.27084 0 1387200 -185.27084 -185.27084 4.4040247e-07 1.6772323e-05 -1.5528479e-05 7.7363753e-08 -185.27084 0 1387300 -185.27084 -185.27084 3.0543124e-08 2.6482233e-08 2.5328747e-08 3.9818392e-08 -185.27084 0 1387305 -185.27084 -185.27084 -1.5468649e-09 -1.2076325e-09 -2.3414879e-09 -1.0914743e-09 -185.27084 0 Loop time of 12.1425 on 1 procs for 949 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.27079242 -185.27084152 -185.27084152 Force two-norm initial, final = 0.0868299 3.3429e-11 Force max component initial, final = 0.084882 9.77476e-12 Final line search alpha, max atom move = 1 9.77476e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.464 | 10.464 | 10.464 | 0.0 | 86.18 Neigh | 0.40305 | 0.40305 | 0.40305 | 0.0 | 3.32 Comm | 0.30914 | 0.30914 | 0.30914 | 0.0 | 2.55 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.022312 | 0.022312 | 0.022312 | 0.0 | 0.18 Other | | 0.9433 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 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 : 1387305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387305 -185.27811 -185.27811 -6.7597082 -2.8960548 -4.4557199 -12.92735 -185.27811 0 1387400 -185.27814 -185.27814 -0.71823239 -1.0837841 -0.71202842 -0.35888466 -185.27814 0 1387500 -185.27814 -185.27814 -0.02295247 -0.02722279 -0.043880948 0.0022463263 -185.27814 0 1387600 -185.27814 -185.27814 0.001686188 0.018508923 0.0043751109 -0.01782547 -185.27814 0 1387700 -185.27814 -185.27814 7.7497101e-05 0.00039379429 -0.0005257686 0.00036446561 -185.27814 0 1387800 -185.27814 -185.27814 5.2616905e-05 2.8878746e-05 0.00018333413 -5.4362163e-05 -185.27814 0 1387900 -185.27814 -185.27814 -4.7740498e-06 -5.3946213e-06 -7.0299433e-06 -1.8975847e-06 -185.27814 0 1387936 -185.27814 -185.27814 -2.7811271e-09 -4.5937607e-08 -1.7858339e-07 2.1617761e-07 -185.27814 0 Loop time of 8.0366 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.278112445 -185.27814293 -185.27814293 Force two-norm initial, final = 0.059388 1.21796e-09 Force max component initial, final = 0.0539662 9.02429e-10 Final line search alpha, max atom move = 1 9.02429e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0197 | 7.0197 | 7.0197 | 0.0 | 87.35 Neigh | 0.18772 | 0.18772 | 0.18772 | 0.0 | 2.34 Comm | 0.11173 | 0.11173 | 0.11173 | 0.0 | 1.39 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.02 Other | | 0.7159 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 38 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 : 1387936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387936 -185.29408 -185.29408 -9.6156626 13.198125 -9.8417318 -32.203381 -185.29408 0 1388000 -185.29423 -185.29423 -0.337096 -0.35822625 -0.50329688 -0.14976487 -185.29423 0 1388100 -185.29424 -185.29424 -0.0091664328 -0.022530325 -0.0015896945 -0.0033792785 -185.29424 0 1388200 -185.29424 -185.29424 -0.031887244 -0.020234708 -0.10428373 0.028856708 -185.29424 0 1388300 -185.29424 -185.29424 -0.00028439351 0.013594491 0.036072513 -0.050520184 -185.29424 0 1388400 -185.29424 -185.29424 0.021028343 0.085710922 0.037210652 -0.059836544 -185.29424 0 1388500 -185.29424 -185.29424 -0.00080682628 -0.018826977 -0.050363522 0.06677002 -185.29424 0 1388600 -185.29424 -185.29424 -0.027515832 -0.023745886 0.017193723 -0.075995334 -185.29424 0 1388700 -185.29424 -185.29424 -0.0013046853 -0.0046004997 -0.0024598769 0.0031463207 -185.29424 0 1388800 -185.29424 -185.29424 0.0011279719 6.5465274e-05 0.0016915564 0.001626894 -185.29424 0 1388900 -185.29424 -185.29424 0.0004563708 0.0020056873 6.6410268e-05 -0.00070298522 -185.29424 0 1389000 -185.29424 -185.29424 2.1647609e-08 3.5153464e-05 3.0476825e-05 -6.5565346e-05 -185.29424 0 1389032 -185.29424 -185.29424 2.0890262e-05 9.3461626e-06 3.6582039e-06 4.9666419e-05 -185.29424 0 Loop time of 13.9951 on 1 procs for 1096 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.29407882 -185.294237721 -185.294237721 Force two-norm initial, final = 0.152844 2.11768e-07 Force max component initial, final = 0.134427 2.07328e-07 Final line search alpha, max atom move = 1 2.07328e-07 Iterations, force evaluations = 1096 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.536 | 12.536 | 12.536 | 0.0 | 89.57 Neigh | 0.21701 | 0.21701 | 0.21701 | 0.0 | 1.55 Comm | 0.26381 | 0.26381 | 0.26381 | 0.0 | 1.88 Output | 0.037174 | 0.037174 | 0.037174 | 0.0 | 0.27 Modify | 0.0022452 | 0.0022452 | 0.0022452 | 0.0 | 0.02 Other | | 0.939 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 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 : 1389032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389032 -185.31858 -185.31858 -8.4723359 34.594009 -13.721088 -46.289929 -185.31858 0 1389100 -185.3189 -185.3189 -0.95384677 -0.894721 -0.98195188 -0.98486744 -185.3189 0 1389200 -185.31892 -185.31892 -0.15466364 -0.13959063 -0.26551608 -0.058884226 -185.31892 0 1389300 -185.31892 -185.31892 -0.031918768 -0.036870603 -0.0060388963 -0.052846805 -185.31892 0 1389400 -185.31892 -185.31892 0.043842121 0.035312699 0.043854633 0.05235903 -185.31892 0 1389500 -185.31892 -185.31892 0.0080462843 0.0018778562 0.0062862507 0.015974746 -185.31892 0 1389600 -185.31892 -185.31892 0.0035547321 -0.0064235024 -0.0004981309 0.01758583 -185.31892 0 1389700 -185.31892 -185.31892 -0.0012570429 -0.0053926868 -0.0041779108 0.005799469 -185.31892 0 1389800 -185.31892 -185.31892 -7.8727411e-05 0.00011526691 -0.00013220106 -0.00021924808 -185.31892 0 1389871 -185.31892 -185.31892 7.2128165e-05 8.083545e-05 8.8857631e-05 4.6691413e-05 -185.31892 0 Loop time of 10.9828 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.318583829 -185.318916345 -185.318916345 Force two-norm initial, final = 0.250301 5.38477e-07 Force max component initial, final = 0.193211 3.70889e-07 Final line search alpha, max atom move = 1 3.70889e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6008 | 9.6008 | 9.6008 | 0.0 | 87.42 Neigh | 0.4609 | 0.4609 | 0.4609 | 0.0 | 4.20 Comm | 0.21691 | 0.21691 | 0.21691 | 0.0 | 1.97 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 0.02 Other | | 0.7022 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 108 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 : 1389871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389871 -185.35063 -185.35063 -11.084963 38.542795 -15.449958 -56.347726 -185.35063 0 1389900 -185.3511 -185.3511 0.13032628 3.1305707 1.2715309 -4.0111228 -185.3511 0 1390000 -185.35114 -185.35114 1.1139718 2.2946113 2.4134947 -1.3661907 -185.35114 0 1390100 -185.35115 -185.35115 0.66006227 1.5324439 1.2728743 -0.82513143 -185.35115 0 1390200 -185.35117 -185.35117 0.82855488 1.1849137 0.47215619 0.82859473 -185.35117 0 1390300 -185.35117 -185.35117 -0.018901141 -0.014238584 -0.093601173 0.051136335 -185.35117 0 1390400 -185.35117 -185.35117 -0.11696359 -0.13500663 -0.090558748 -0.12532541 -185.35117 0 1390500 -185.35117 -185.35117 -0.15375271 -0.21279268 -0.11913218 -0.12933327 -185.35117 0 1390600 -185.35117 -185.35117 0.1024222 0.1533284 0.18113321 -0.027195009 -185.35117 0 1390700 -185.35117 -185.35117 -0.025421079 -0.056879333 -0.0043993092 -0.014984595 -185.35117 0 1390800 -185.35117 -185.35117 -0.01949451 -0.02528462 -0.032996216 -0.00020269252 -185.35117 0 1390900 -185.35117 -185.35117 -0.010949393 -0.0011240373 -0.016518507 -0.015205636 -185.35117 0 1391000 -185.35117 -185.35117 -0.001489317 -0.0060970853 -0.01449861 0.016127744 -185.35117 0 1391100 -185.35117 -185.35117 -0.00098356396 -0.0033730918 -0.0022340465 0.0026564465 -185.35117 0 1391200 -185.35117 -185.35117 -0.0094297255 0.0050328011 0.0038024462 -0.037124424 -185.35117 0 1391300 -185.35117 -185.35117 -4.0694545e-06 -0.00024051272 0.00033853034 -0.00011022598 -185.35117 0 1391358 -185.35117 -185.35117 1.1838092e-07 2.2416581e-07 1.1490798e-07 1.6068984e-08 -185.35117 0 Loop time of 20.3575 on 1 procs for 1487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.350630444 -185.351166316 -185.351166316 Force two-norm initial, final = 0.295504 4.42397e-08 Force max component initial, final = 0.235171 9.34557e-09 Final line search alpha, max atom move = 0.5 4.67279e-09 Iterations, force evaluations = 1487 2974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.093 | 17.093 | 17.093 | 0.0 | 83.97 Neigh | 1.5277 | 1.5277 | 1.5277 | 0.0 | 7.50 Comm | 0.44315 | 0.44315 | 0.44315 | 0.0 | 2.18 Output | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.00 Modify | 0.0235 | 0.0235 | 0.0235 | 0.0 | 0.12 Other | | 1.269 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 376 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391358 -185.388 -185.388 -10.724954 44.323033 -19.573218 -56.924676 -185.388 0 1391400 -185.38862 -185.38862 1.6475324 -0.4232492 0.6396468 4.7261996 -185.38862 0 1391500 -185.38865 -185.38865 2.2805744 1.5003296 1.411497 3.9298967 -185.38865 0 1391600 -185.38868 -185.38868 0.44207426 0.66984998 0.77027432 -0.11390153 -185.38868 0 1391700 -185.38868 -185.38868 0.078392948 0.17372923 0.19832162 -0.13687201 -185.38868 0 1391800 -185.38868 -185.38868 -0.00074562875 0.0044549388 0.021128356 -0.027820181 -185.38868 0 1391900 -185.38869 -185.38869 -0.029235644 -0.032426644 -0.047428009 -0.0078522806 -185.38869 0 1392000 -185.38869 -185.38869 -0.0078792957 -0.0060623316 -0.003176435 -0.014399121 -185.38869 0 1392100 -185.38869 -185.38869 0.057814835 0.002750847 0.071219832 0.099473825 -185.38869 0 1392200 -185.38869 -185.38869 0.0013305951 0.003027872 -0.0021320831 0.0030959965 -185.38869 0 1392279 -185.38869 -185.38869 -0.00017854072 0.00062621956 -0.00060073499 -0.00056110675 -185.38869 0 Loop time of 13.0368 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.388001124 -185.38868506 -185.38868506 Force two-norm initial, final = 0.316106 4.48605e-06 Force max component initial, final = 0.237544 2.6122e-06 Final line search alpha, max atom move = 1 2.6122e-06 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.71 | 10.71 | 10.71 | 0.0 | 82.15 Neigh | 1.209 | 1.209 | 1.209 | 0.0 | 9.27 Comm | 0.39456 | 0.39456 | 0.39456 | 0.0 | 3.03 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.17 Other | | 0.7005 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 319 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392279 -185.42837 -185.42837 -15.701655 48.948071 -24.928675 -71.124361 -185.42837 0 1392300 -185.42911 -185.42911 -11.35661 -15.180758 7.3898494 -26.278923 -185.42911 0 1392400 -185.42927 -185.42927 1.278486 1.6319957 2.5005941 -0.29713184 -185.42927 0 1392500 -185.4293 -185.4293 0.088869224 -0.09135218 0.55795493 -0.19999508 -185.4293 0 1392600 -185.4293 -185.4293 0.0034097142 -0.041228921 0.068980072 -0.017522009 -185.4293 0 1392700 -185.4293 -185.4293 -0.0029282923 -0.017360098 0.0014290771 0.0071461439 -185.4293 0 1392800 -185.4293 -185.4293 -0.00061087636 -0.00021408695 -0.0031870002 0.0015684581 -185.4293 0 1392900 -185.4293 -185.4293 0.0013401526 0.00011918617 0.00071716389 0.0031841076 -185.4293 0 1393000 -185.4293 -185.4293 -2.3122587e-05 -3.7627422e-05 -3.2183166e-05 4.4282733e-07 -185.4293 0 1393025 -185.4293 -185.4293 4.484956e-07 4.5380089e-07 4.4707385e-07 4.4461206e-07 -185.4293 0 Loop time of 10.3452 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.428370265 -185.429298182 -185.429298182 Force two-norm initial, final = 0.379164 1.21862e-08 Force max component initial, final = 0.296756 2.82715e-09 Final line search alpha, max atom move = 0.5 1.41357e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4102 | 8.4102 | 8.4102 | 0.0 | 81.30 Neigh | 0.95017 | 0.95017 | 0.95017 | 0.0 | 9.18 Comm | 0.31294 | 0.31294 | 0.31294 | 0.0 | 3.02 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.01 Other | | 0.6701 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 204 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 : 1393025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393025 -185.4684 -185.4684 -17.304359 52.920088 -25.819106 -79.01406 -185.4684 0 1393100 -185.4693 -185.4693 -3.0802697 -10.311836 1.084645 -0.013618199 -185.4693 0 1393200 -185.46937 -185.46937 -2.5682401 -2.9061749 -0.60253129 -4.1960142 -185.46937 0 1393300 -185.46939 -185.46939 0.053992977 0.01101141 -0.1200618 0.27102932 -185.46939 0 1393400 -185.46939 -185.46939 0.26227093 0.65124328 0.12606125 0.0095082589 -185.46939 0 1393500 -185.46939 -185.46939 0.092959846 0.3341277 -0.15413208 0.098883911 -185.46939 0 1393600 -185.46939 -185.46939 -0.0092014376 -0.020371098 -0.028731951 0.021498736 -185.46939 0 1393700 -185.46939 -185.46939 -0.00051166624 -0.0088055414 0.0020616865 0.0052088562 -185.46939 0 1393800 -185.46939 -185.46939 0.0004396947 -0.00066227674 0.0014961119 0.00048524894 -185.46939 0 1393900 -185.46939 -185.46939 3.6284773e-07 -1.1968743e-06 -3.2130507e-07 2.6067226e-06 -185.46939 0 1393965 -185.46939 -185.46939 3.5523267e-09 4.6134991e-09 1.9654535e-09 4.0780274e-09 -185.46939 0 Loop time of 12.8686 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.46839927 -185.469394318 -185.469394318 Force two-norm initial, final = 0.41499 3.43525e-11 Force max component initial, final = 0.329619 1.9236e-11 Final line search alpha, max atom move = 1 1.9236e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.496 | 10.496 | 10.496 | 0.0 | 81.56 Neigh | 1.2701 | 1.2701 | 1.2701 | 0.0 | 9.87 Comm | 0.41833 | 0.41833 | 0.41833 | 0.0 | 3.25 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.022363 | 0.022363 | 0.022363 | 0.0 | 0.17 Other | | 0.6619 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 232 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 : 1393965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393965 -185.50458 -185.50458 -11.706168 51.72709 -24.120967 -62.724628 -185.50458 0 1394000 -185.5052 -185.5052 -2.5990898 -4.6330332 -4.3457351 1.1814987 -185.5052 0 1394100 -185.50528 -185.50528 -0.44986859 -0.78709906 -0.86050061 0.2979939 -185.50528 0 1394200 -185.5053 -185.5053 0.13512032 0.31555847 0.24802748 -0.15822498 -185.5053 0 1394300 -185.5053 -185.5053 -0.065052707 0.025311454 0.16192767 -0.38239725 -185.5053 0 1394400 -185.5053 -185.5053 -0.0027297234 0.006578013 0.044081436 -0.058848619 -185.5053 0 1394500 -185.5053 -185.5053 -0.0059390949 -0.019774823 -0.010139884 0.012097422 -185.5053 0 1394600 -185.5053 -185.5053 -0.0054384107 -0.010731576 -0.0090570534 0.0034733971 -185.5053 0 1394700 -185.5053 -185.5053 -0.0076440167 -0.0081434063 -0.00065431742 -0.014134326 -185.5053 0 1394800 -185.5053 -185.5053 0.00023345817 0.00053643047 -1.6859582e-07 0.00016411263 -185.5053 0 1394849 -185.5053 -185.5053 8.0859308e-07 -2.5021268e-05 3.7306926e-05 -9.8598789e-06 -185.5053 0 Loop time of 12.2107 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 = -185.504583062 -185.505303069 -185.505303069 Force two-norm initial, final = 0.357297 2.26244e-07 Force max component initial, final = 0.261618 1.55615e-07 Final line search alpha, max atom move = 1 1.55615e-07 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6744 | 9.6744 | 9.6744 | 0.0 | 79.23 Neigh | 1.1871 | 1.1871 | 1.1871 | 0.0 | 9.72 Comm | 0.46169 | 0.46169 | 0.46169 | 0.0 | 3.78 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.01 Other | | 0.8854 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 Neighbor list builds = 250 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394849 -185.53312 -185.53312 -17.277602 41.867105 -29.467748 -64.232163 -185.53312 0 1394900 -185.53365 -185.53365 -1.8671602 -1.0054714 -1.5368846 -3.0591244 -185.53365 0 1395000 -185.53371 -185.53371 -0.14626075 -0.13312238 -0.13174586 -0.17391401 -185.53371 0 1395100 -185.53371 -185.53371 0.05054886 0.058718743 -0.013354966 0.1062828 -185.53371 0 1395200 -185.53371 -185.53371 0.0064788955 0.0033782527 0.005030984 0.01102745 -185.53371 0 1395300 -185.53371 -185.53371 -0.00063208424 -0.0028760523 6.7461008e-05 0.00091233855 -185.53371 0 1395400 -185.53371 -185.53371 -1.7850876e-05 -7.4345124e-06 -2.3703263e-05 -2.2414851e-05 -185.53371 0 1395500 -185.53371 -185.53371 -7.8343998e-08 -1.5585723e-06 1.3411437e-06 -1.7603364e-08 -185.53371 0 1395600 -185.53371 -185.53371 5.7265281e-07 5.0125789e-07 6.4161741e-07 5.7508311e-07 -185.53371 0 1395601 -185.53371 -185.53371 -7.1021706e-10 7.0138606e-09 1.0921604e-08 -2.0066116e-08 -185.53371 0 Loop time of 10.0772 on 1 procs for 752 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.53312405 -185.533710014 -185.533710014 Force two-norm initial, final = 0.345109 2.51706e-10 Force max component initial, final = 0.267876 8.36933e-11 Final line search alpha, max atom move = 1 8.36933e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5889 | 8.5889 | 8.5889 | 0.0 | 85.23 Neigh | 0.50741 | 0.50741 | 0.50741 | 0.0 | 5.04 Comm | 0.34172 | 0.34172 | 0.34172 | 0.0 | 3.39 Output | 0.020592 | 0.020592 | 0.020592 | 0.0 | 0.20 Modify | 0.042271 | 0.042271 | 0.042271 | 0.0 | 0.42 Other | | 0.5763 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 142 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 : 1395601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395601 -185.55068 -185.55068 -13.617511 32.581415 -28.387855 -45.046094 -185.55068 0 1395700 -185.55096 -185.55096 -0.46508839 -0.11661799 -0.49727816 -0.78136903 -185.55096 0 1395800 -185.55097 -185.55097 -0.10174595 -0.12692334 -0.096256348 -0.082058158 -185.55097 0 1395900 -185.55097 -185.55097 -0.080285454 -0.046635519 -0.098277468 -0.095943377 -185.55097 0 1396000 -185.55097 -185.55097 -0.015052673 -0.065411756 0.024622128 -0.0043683906 -185.55097 0 1396100 -185.55097 -185.55097 -0.00071134749 0.002081606 -0.0060740374 0.0018583889 -185.55097 0 1396200 -185.55097 -185.55097 -0.00070146937 -0.0012927147 -0.00031132531 -0.00050036812 -185.55097 0 1396281 -185.55097 -185.55097 6.3021563e-06 4.6881186e-06 1.2804995e-05 1.4133557e-06 -185.55097 0 Loop time of 9.02692 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.550679287 -185.550974688 -185.550974688 Force two-norm initial, final = 0.26172 7.52166e-08 Force max component initial, final = 0.187833 5.33976e-08 Final line search alpha, max atom move = 1 5.33976e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5159 | 7.5159 | 7.5159 | 0.0 | 83.26 Neigh | 0.59214 | 0.59214 | 0.59214 | 0.0 | 6.56 Comm | 0.21286 | 0.21286 | 0.21286 | 0.0 | 2.36 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.02 Other | | 0.7044 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 1396281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396281 -185.55423 -185.55423 5.1229198 31.370231 -15.034054 -0.96741748 -185.55423 0 1396300 -185.55426 -185.55426 -1.1192739 -0.88113269 -1.4878431 -0.98884595 -185.55426 0 1396400 -185.55427 -185.55427 -0.53757766 0.94997085 0.17905995 -2.7417638 -185.55427 0 1396500 -185.55428 -185.55428 -0.0073684947 -0.054916782 -0.067611644 0.10042294 -185.55428 0 1396600 -185.55428 -185.55428 -0.25652836 -0.6066018 -0.19026099 0.027277709 -185.55428 0 1396700 -185.55428 -185.55428 0.0078709215 0.0090008811 0.0097171822 0.0048947012 -185.55428 0 1396800 -185.55428 -185.55428 -0.0021028842 -0.0014083601 -0.0030235159 -0.0018767765 -185.55428 0 1396900 -185.55428 -185.55428 0.00074791191 0.00071268395 -3.7594522e-06 0.0015348112 -185.55428 0 1396904 -185.55428 -185.55428 -0.00041178825 -0.0012712377 -0.00055535581 0.00059122874 -185.55428 0 Loop time of 8.15572 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 = -185.554232037 -185.554279088 -185.554279088 Force two-norm initial, final = 0.145293 6.30525e-06 Force max component initial, final = 0.130792 5.29966e-06 Final line search alpha, max atom move = 1 5.29966e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0863 | 7.0863 | 7.0863 | 0.0 | 86.89 Neigh | 0.12256 | 0.12256 | 0.12256 | 0.0 | 1.50 Comm | 0.31876 | 0.31876 | 0.31876 | 0.0 | 3.91 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.02 Other | | 0.6266 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396904 -185.54211 -185.54211 4.093101 9.0665361 -17.033533 20.2463 -185.54211 0 1397000 -185.5422 -185.5422 -0.81731714 -1.8221365 -0.047605081 -0.58220983 -185.5422 0 1397100 -185.5422 -185.5422 0.011081373 0.012246838 0.0094644878 0.011532792 -185.5422 0 1397200 -185.5422 -185.5422 -0.0014003503 -0.00103726 -0.0015348163 -0.0016289745 -185.5422 0 1397300 -185.5422 -185.5422 -3.9631218e-06 0.00021705122 -0.00059082395 0.00036188336 -185.5422 0 1397400 -185.5422 -185.5422 -9.1933753e-07 -9.8449429e-07 -6.6603477e-07 -1.1074835e-06 -185.5422 0 1397500 -185.5422 -185.5422 6.305865e-09 8.578642e-09 2.3933535e-08 -1.3594582e-08 -185.5422 0 1397600 -185.5422 -185.5422 1.3525372e-08 1.3534591e-08 1.4878207e-08 1.2163317e-08 -185.5422 0 1397653 -185.5422 -185.5422 -3.7265642e-10 -5.7328481e-10 -4.7935803e-10 -6.5326423e-11 -185.5422 0 Loop time of 9.48496 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.542112211 -185.542199816 -185.542199816 Force two-norm initial, final = 0.11801 4.03648e-12 Force max component initial, final = 0.0844194 2.39035e-12 Final line search alpha, max atom move = 1 2.39035e-12 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4534 | 8.4534 | 8.4534 | 0.0 | 89.12 Neigh | 0.15284 | 0.15284 | 0.15284 | 0.0 | 1.61 Comm | 0.2689 | 0.2689 | 0.2689 | 0.0 | 2.84 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.021996 | 0.021996 | 0.021996 | 0.0 | 0.23 Other | | 0.5875 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397653 -185.51419 -185.51419 15.516626 -5.4045892 -9.5671463 61.521614 -185.51419 0 1397700 -185.51463 -185.51463 1.3246217 1.2578232 -1.3307516 4.0467934 -185.51463 0 1397800 -185.51468 -185.51468 -0.39427689 -0.076513261 -0.15494728 -0.95137013 -185.51468 0 1397900 -185.51469 -185.51469 0.09992094 0.085146851 0.099939768 0.1146762 -185.51469 0 1398000 -185.51469 -185.51469 -0.012533271 0.0043875546 0.0098568418 -0.05184421 -185.51469 0 1398100 -185.51469 -185.51469 0.10921537 0.079086135 0.13977045 0.10878953 -185.51469 0 1398200 -185.51469 -185.51469 0.00026991215 0.0043434512 -0.0041403925 0.00060667779 -185.51469 0 1398300 -185.51469 -185.51469 4.2981025e-05 7.9209823e-05 -1.251448e-05 6.2247732e-05 -185.51469 0 1398400 -185.51469 -185.51469 2.9444432e-05 2.9135681e-05 2.9467656e-05 2.9729958e-05 -185.51469 0 1398500 -185.51469 -185.51469 -1.1554839e-06 -3.3080822e-06 -2.5765843e-06 2.4182148e-06 -185.51469 0 1398506 -185.51469 -185.51469 -9.3647455e-07 6.377098e-07 -9.0013587e-08 -3.3571199e-06 -185.51469 0 Loop time of 11.1965 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 = -185.514192067 -185.514686835 -185.514686835 Force two-norm initial, final = 0.26375 1.50907e-08 Force max component initial, final = 0.256531 1.39969e-08 Final line search alpha, max atom move = 1 1.39969e-08 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6425 | 9.6425 | 9.6425 | 0.0 | 86.12 Neigh | 0.66491 | 0.66491 | 0.66491 | 0.0 | 5.94 Comm | 0.25163 | 0.25163 | 0.25163 | 0.0 | 2.25 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.02 Other | | 0.6354 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398506 -185.47282 -185.47282 18.16291 -15.400436 -6.3553151 76.244482 -185.47282 0 1398600 -185.47375 -185.47375 0.5586942 1.0104112 0.62572168 0.039949742 -185.47375 0 1398700 -185.47376 -185.47376 -0.23732602 -0.11625356 -0.7838294 0.1881049 -185.47376 0 1398800 -185.47376 -185.47376 -0.085610583 -0.042873094 -0.29653778 0.082579123 -185.47376 0 1398900 -185.47376 -185.47376 -0.024597051 -0.038037384 -0.029507561 -0.0062462063 -185.47376 0 1399000 -185.47376 -185.47376 -0.1565636 -0.23754476 -0.083697345 -0.14844869 -185.47376 0 1399100 -185.47376 -185.47376 -0.012785128 -0.0068691771 -0.03607746 0.0045912526 -185.47376 0 1399200 -185.47376 -185.47376 -0.01149139 -0.021158189 0.0028644041 -0.016180386 -185.47376 0 1399300 -185.47376 -185.47376 0.029730028 0.014495561 0.056061461 0.018633062 -185.47376 0 1399400 -185.47376 -185.47376 -0.020123855 -0.040212492 -0.018472691 -0.0016863829 -185.47376 0 1399500 -185.47376 -185.47376 0.009167814 0.017073483 0.0096327113 0.00079724745 -185.47376 0 1399600 -185.47376 -185.47376 0.00021029878 -0.0016738337 0.0023795837 -7.4853591e-05 -185.47376 0 1399700 -185.47376 -185.47376 1.8968475e-06 1.5254263e-06 2.1540569e-06 2.0110593e-06 -185.47376 0 1399742 -185.47376 -185.47376 -6.3726206e-07 3.3424309e-07 -7.9199271e-07 -1.4540365e-06 -185.47376 0 Loop time of 15.8474 on 1 procs for 1236 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.472821303 -185.47376427 -185.47376427 Force two-norm initial, final = 0.330928 7.07385e-09 Force max component initial, final = 0.317965 6.06301e-09 Final line search alpha, max atom move = 1 6.06301e-09 Iterations, force evaluations = 1236 2471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.09 | 14.09 | 14.09 | 0.0 | 88.91 Neigh | 0.35343 | 0.35343 | 0.35343 | 0.0 | 2.23 Comm | 0.30931 | 0.30931 | 0.30931 | 0.0 | 1.95 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.076086 | 0.076086 | 0.076086 | 0.0 | 0.48 Other | | 1.018 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399742 -185.42126 -185.42126 21.794698 -27.936358 -2.4671412 95.787595 -185.42126 0 1399800 -185.42263 -185.42263 4.8851099 7.4072811 2.1219191 5.1261296 -185.42263 0 1399900 -185.42267 -185.42267 -1.5122239 -0.69503931 0.35027029 -4.1919026 -185.42267 0 1400000 -185.4227 -185.4227 -1.3123111 -0.45509254 -0.12368711 -3.3581536 -185.4227 0 1400100 -185.4227 -185.4227 -0.022601904 -0.04037776 -0.032634691 0.0052067389 -185.4227 0 1400200 -185.4227 -185.4227 -0.0014316985 0.0024524181 -0.0098194694 0.0030719557 -185.4227 0 1400300 -185.4227 -185.4227 0.008304281 -0.056339088 -0.046606971 0.1278589 -185.4227 0 1400400 -185.4227 -185.4227 0.055321981 0.067825962 0.052934614 0.045205365 -185.4227 0 1400500 -185.4227 -185.4227 -0.00047812806 -0.00085354771 -0.0039622126 0.0033813761 -185.4227 0 1400600 -185.4227 -185.4227 2.8890209e-06 3.644169e-06 1.2889045e-05 -7.8661517e-06 -185.4227 0 1400700 -185.4227 -185.4227 -4.8693759e-06 -2.1888243e-05 8.3505332e-06 -1.0704177e-06 -185.4227 0 1400800 -185.4227 -185.4227 2.338169e-08 7.3399664e-08 -2.2133839e-07 2.1808379e-07 -185.4227 0 1400900 -185.4227 -185.4227 -2.270541e-09 -7.2592192e-09 1.1913304e-09 -7.4373416e-10 -185.4227 0 1401000 -185.4227 -185.4227 3.9744958e-09 1.1417899e-08 -2.1535648e-09 2.6591532e-09 -185.4227 0 1401006 -185.4227 -185.4227 2.0488577e-10 2.796478e-10 3.606386e-10 -2.5629088e-11 -185.4227 0 Loop time of 17.9813 on 1 procs for 1264 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.421257936 -185.42270369 -185.42270369 Force two-norm initial, final = 0.422992 4.38688e-12 Force max component initial, final = 0.399531 1.50447e-12 Final line search alpha, max atom move = 1 1.50447e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.088 | 14.088 | 14.088 | 0.0 | 78.35 Neigh | 2.0393 | 2.0393 | 2.0393 | 0.0 | 11.34 Comm | 0.6096 | 0.6096 | 0.6096 | 0.0 | 3.39 Output | 0.020921 | 0.020921 | 0.020921 | 0.0 | 0.12 Modify | 0.0025485 | 0.0025485 | 0.0025485 | 0.0 | 0.01 Other | | 1.221 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 466 Dangerous builds = 408 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401006 -185.3634 -185.3634 20.163657 -42.893898 -1.352123 104.73699 -185.3634 0 1401100 -185.36508 -185.36508 0.049766156 -0.32857325 -0.94361933 1.421491 -185.36508 0 1401200 -185.36513 -185.36513 -1.2794315 -0.80777152 -0.62104312 -2.4094798 -185.36513 0 1401300 -185.36514 -185.36514 -2.0488906 -1.3134243 -1.2957087 -3.5375389 -185.36514 0 1401400 -185.36515 -185.36515 0.63764183 0.62903754 1.1051537 0.17873428 -185.36515 0 1401500 -185.36515 -185.36515 0.06078706 0.12029489 0.055326162 0.0067401293 -185.36515 0 1401600 -185.36515 -185.36515 0.01304556 0.02915692 0.015663067 -0.0056833054 -185.36515 0 1401700 -185.36515 -185.36515 0.016320091 0.032543371 0.017217021 -0.00080011883 -185.36515 0 1401800 -185.36515 -185.36515 0.0038401867 0.0062142573 0.0012607159 0.0040455867 -185.36515 0 1401900 -185.36515 -185.36515 0.0015743813 -0.00091539054 0.0039014268 0.0017371077 -185.36515 0 1402000 -185.36515 -185.36515 8.5347581e-06 6.1283551e-06 6.2462376e-06 1.3229682e-05 -185.36515 0 1402051 -185.36515 -185.36515 -5.9571236e-05 -0.00014477487 3.3592294e-05 -6.7531131e-05 -185.36515 0 Loop time of 15.0228 on 1 procs for 1045 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.363397269 -185.365147619 -185.365147619 Force two-norm initial, final = 0.479595 6.83604e-07 Force max component initial, final = 0.436945 6.04253e-07 Final line search alpha, max atom move = 1 6.04253e-07 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.961 | 11.961 | 11.961 | 0.0 | 79.62 Neigh | 1.7244 | 1.7244 | 1.7244 | 0.0 | 11.48 Comm | 0.55831 | 0.55831 | 0.55831 | 0.0 | 3.72 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0021279 | 0.0021279 | 0.0021279 | 0.0 | 0.01 Other | | 0.7762 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 410 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402051 -185.30283 -185.30283 9.2454295 -64.965965 -8.9484782 101.65073 -185.30283 0 1402100 -185.30448 -185.30448 -5.4332619 -4.4136906 -6.0579141 -5.8281811 -185.30448 0 1402200 -185.30458 -185.30458 2.5760954 1.5848548 0.42746511 5.7159662 -185.30458 0 1402300 -185.30462 -185.30462 1.5044092 -0.71696224 0.21716167 5.0130282 -185.30462 0 1402400 -185.30463 -185.30463 0.75751492 0.30807467 0.27841679 1.6860533 -185.30463 0 1402500 -185.30464 -185.30464 0.049642406 0.32599198 -0.30341712 0.12635236 -185.30464 0 1402600 -185.30464 -185.30464 0.011327348 0.0055208002 0.011463957 0.016997287 -185.30464 0 1402700 -185.30464 -185.30464 0.00081156661 -0.0011317987 0.0031325835 0.00043391504 -185.30464 0 1402800 -185.30464 -185.30464 3.7775585e-05 -9.0525342e-05 9.0310011e-05 0.00011354209 -185.30464 0 1402900 -185.30464 -185.30464 7.9773065e-06 -1.0667267e-05 -8.3315443e-06 4.2930731e-05 -185.30464 0 1402948 -185.30464 -185.30464 1.2522555e-05 -1.7159452e-05 3.2922258e-05 2.1804858e-05 -185.30464 0 Loop time of 13.7946 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.302825556 -185.30463686 -185.30463686 Force two-norm initial, final = 0.51195 1.82438e-07 Force max component initial, final = 0.424151 1.37387e-07 Final line search alpha, max atom move = 1 1.37387e-07 Iterations, force evaluations = 897 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.041 | 10.041 | 10.041 | 0.0 | 72.79 Neigh | 2.4003 | 2.4003 | 2.4003 | 0.0 | 17.40 Comm | 0.44519 | 0.44519 | 0.44519 | 0.0 | 3.23 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 0.01 Other | | 0.9064 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 538 Dangerous builds = 492 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402948 -185.33182 -185.33182 -17.447798 -9.5849686 16.018675 -58.777101 -185.33182 0 1403000 -185.33228 -185.33228 0.52949004 0.63596326 0.89138363 0.061123242 -185.33228 0 1403100 -185.3323 -185.3323 -1.6350615 -2.7512254 -3.6350378 1.4810786 -185.3323 0 1403200 -185.33231 -185.33231 -0.05561407 -0.13094463 -0.066464083 0.030566497 -185.33231 0 1403300 -185.33231 -185.33231 -0.27033096 -0.49054764 -0.12702927 -0.19341596 -185.33231 0 1403400 -185.33231 -185.33231 -0.00513096 -0.024851796 0.15243651 -0.1429776 -185.33231 0 1403500 -185.33231 -185.33231 -0.0047080172 0.03068966 -0.019075486 -0.025738226 -185.33231 0 1403600 -185.33231 -185.33231 -0.0029744768 -0.0019518438 -0.0038010021 -0.0031705846 -185.33231 0 1403700 -185.33231 -185.33231 -4.648669e-05 0.0010236497 -0.00080078968 -0.00036232006 -185.33231 0 1403800 -185.33231 -185.33231 -1.1433893e-05 -1.5091009e-05 -9.6390772e-06 -9.5715917e-06 -185.33231 0 1403900 -185.33231 -185.33231 2.4645783e-08 4.6480982e-08 3.1598353e-08 -4.1419869e-09 -185.33231 0 1403912 -185.33231 -185.33231 5.2557175e-08 6.5221856e-08 -3.5243833e-08 1.276935e-07 -185.33231 0 Loop time of 12.6742 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.331821165 -185.332305954 -185.332305954 Force two-norm initial, final = 0.260612 6.2518e-10 Force max component initial, final = 0.245298 5.32936e-10 Final line search alpha, max atom move = 1 5.32936e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 85.82 Neigh | 0.63123 | 0.63123 | 0.63123 | 0.0 | 4.98 Comm | 0.30008 | 0.30008 | 0.30008 | 0.0 | 2.37 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0020111 | 0.0020111 | 0.0020111 | 0.0 | 0.02 Other | | 0.8634 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 128 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403912 -185.2745 -185.2745 13.69657 -57.648231 2.1278637 96.610076 -185.2745 0 1404000 -185.27607 -185.27607 -2.4720139 -1.3972728 -6.0603784 0.041609665 -185.27607 0 1404100 -185.27609 -185.27609 0.043335304 -0.29748349 -0.39789924 0.82538864 -185.27609 0 1404200 -185.27609 -185.27609 -0.074751686 0.21671662 -0.036372148 -0.40459953 -185.27609 0 1404300 -185.27609 -185.27609 -0.39584099 0.10851846 -0.43882187 -0.85721955 -185.27609 0 1404400 -185.27609 -185.27609 0.0013894091 0.0026391482 -0.016298091 0.01782717 -185.27609 0 1404500 -185.27609 -185.27609 0.039372193 0.051587675 0.022310424 0.044218481 -185.27609 0 1404600 -185.27609 -185.27609 -0.015365255 0.021170459 -0.025224191 -0.042042033 -185.27609 0 1404700 -185.27609 -185.27609 0.0020321137 0.013881113 -0.012977761 0.0051929889 -185.27609 0 1404800 -185.27609 -185.27609 1.1827162e-05 5.8156352e-05 -2.150851e-05 -1.1663554e-06 -185.27609 0 1404850 -185.27609 -185.27609 3.1997111e-06 2.7481079e-06 9.0684493e-07 5.9441806e-06 -185.27609 0 Loop time of 12.2225 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 = -185.274504145 -185.276088697 -185.276088697 Force two-norm initial, final = 0.476499 3.90622e-08 Force max component initial, final = 0.403122 2.47986e-08 Final line search alpha, max atom move = 1 2.47986e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.624 | 10.624 | 10.624 | 0.0 | 86.92 Neigh | 0.46785 | 0.46785 | 0.46785 | 0.0 | 3.83 Comm | 0.28879 | 0.28879 | 0.28879 | 0.0 | 2.36 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.18 Other | | 0.8187 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 105 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404850 -185.22212 -185.22212 22.552067 -44.734067 11.86379 100.52648 -185.22212 0 1404900 -185.22355 -185.22355 -3.2229054 -3.5560141 -0.50735948 -5.6053427 -185.22355 0 1405000 -185.22361 -185.22361 1.3207621 0.41789896 0.49479968 3.0495876 -185.22361 0 1405100 -185.22362 -185.22362 1.3125409 0.87104557 0.82877859 2.2377986 -185.22362 0 1405200 -185.22362 -185.22362 0.18058864 -0.1801766 -0.080845974 0.8027885 -185.22362 0 1405300 -185.22362 -185.22362 -0.04946824 -0.098213695 -0.05545346 0.0052624333 -185.22362 0 1405400 -185.22363 -185.22363 0.032615092 0.077682093 0.029917039 -0.009753857 -185.22363 0 1405500 -185.22363 -185.22363 -0.027581005 -0.10106227 -0.015012663 0.033331917 -185.22363 0 1405600 -185.22363 -185.22363 -0.020675183 -0.024918386 -0.0021355961 -0.034971567 -185.22363 0 1405700 -185.22363 -185.22363 -0.028068653 -0.037408136 -0.029652268 -0.017145555 -185.22363 0 1405800 -185.22363 -185.22363 -0.0033278535 0.006187048 -0.0087813192 -0.0073892892 -185.22363 0 1405900 -185.22363 -185.22363 -0.00091781977 -0.012315693 0.0068719759 0.0026902582 -185.22363 0 1406000 -185.22363 -185.22363 -8.2392812e-05 0.001062536 0.00081102097 -0.0021207354 -185.22363 0 1406100 -185.22363 -185.22363 -1.1763741e-07 9.257078e-07 -7.4878239e-07 -5.2983764e-07 -185.22363 0 1406198 -185.22363 -185.22363 4.430674e-09 -1.6587647e-08 2.7340717e-09 2.7145597e-08 -185.22363 0 Loop time of 18.6856 on 1 procs for 1348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.222116726 -185.223625362 -185.223625362 Force two-norm initial, final = 0.468518 1.33656e-10 Force max component initial, final = 0.419539 1.13276e-10 Final line search alpha, max atom move = 1 1.13276e-10 Iterations, force evaluations = 1348 2696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.146 | 15.146 | 15.146 | 0.0 | 81.05 Neigh | 1.839 | 1.839 | 1.839 | 0.0 | 9.84 Comm | 0.4474 | 0.4474 | 0.4474 | 0.0 | 2.39 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.043556 | 0.043556 | 0.043556 | 0.0 | 0.23 Other | | 1.21 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 364 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406198 -185.17586 -185.17586 20.528513 -42.830185 9.9730064 94.442717 -185.17586 0 1406200 -185.17598 -185.17598 7.8792577 10.852128 10.820769 1.9648771 -185.17598 0 1406300 -185.1772 -185.1772 -3.0628414 -3.3066718 -3.0632939 -2.8185586 -185.1772 0 1406400 -185.17723 -185.17723 -2.0333649 -1.3855429 -0.83698542 -3.8775662 -185.17723 0 1406500 -185.17726 -185.17726 -1.8960551 -0.96774079 -1.548408 -3.1720166 -185.17726 0 1406600 -185.17727 -185.17727 0.12316398 0.016911809 0.099141817 0.2534383 -185.17727 0 1406700 -185.17727 -185.17727 -0.26237243 -0.55242936 0.27873865 -0.51342657 -185.17727 0 1406800 -185.17727 -185.17727 -0.016775484 0.00077347113 0.12228843 -0.17338836 -185.17727 0 1406900 -185.17727 -185.17727 0.057315333 0.034165164 0.0774312 0.060349635 -185.17727 0 1407000 -185.17727 -185.17727 0.049076911 -0.077305944 0.038500117 0.18603656 -185.17727 0 1407100 -185.17727 -185.17727 0.0035568335 -0.0043158649 0.010598485 0.0043878799 -185.17727 0 1407200 -185.17727 -185.17727 -0.0011074864 -0.0011304007 -3.9520397e-06 -0.0021881064 -185.17727 0 1407300 -185.17727 -185.17727 -0.00013283636 -0.00018399919 -4.998296e-05 -0.00016452693 -185.17727 0 1407400 -185.17727 -185.17727 1.573708e-06 -3.8939197e-05 -7.5097411e-06 5.1170063e-05 -185.17727 0 1407500 -185.17727 -185.17727 4.2079274e-06 5.338069e-06 1.3708407e-06 5.9148725e-06 -185.17727 0 1407600 -185.17727 -185.17727 5.3258948e-08 1.0707955e-06 3.5926641e-07 -1.270285e-06 -185.17727 0 1407700 -185.17727 -185.17727 -4.8103916e-08 -5.8818445e-08 -3.9979475e-08 -4.5513828e-08 -185.17727 0 1407736 -185.17727 -185.17727 1.8125317e-09 2.7297897e-09 5.8910947e-09 -3.1832892e-09 -185.17727 0 Loop time of 21.5904 on 1 procs for 1538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.175855565 -185.177269907 -185.177269907 Force two-norm initial, final = 0.440436 3.79775e-11 Force max component initial, final = 0.394237 2.45971e-11 Final line search alpha, max atom move = 1 2.45971e-11 Iterations, force evaluations = 1538 3075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.451 | 17.451 | 17.451 | 0.0 | 80.83 Neigh | 2.0669 | 2.0669 | 2.0669 | 0.0 | 9.57 Comm | 0.76551 | 0.76551 | 0.76551 | 0.0 | 3.55 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.0032127 | 0.0032127 | 0.0032127 | 0.0 | 0.01 Other | | 1.304 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 466 Dangerous builds = 367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407736 -185.13836 -185.13836 15.416171 -44.659327 12.724683 78.183157 -185.13836 0 1407800 -185.13914 -185.13914 1.6660753 -2.0578794 3.383778 3.6723273 -185.13914 0 1407900 -185.13921 -185.13921 -1.4522653 -1.4016677 -2.8416602 -0.11346784 -185.13921 0 1408000 -185.13923 -185.13923 0.59339459 0.70552166 0.66569071 0.4089714 -185.13923 0 1408100 -185.13924 -185.13924 0.21518883 0.020478805 0.020375026 0.60471267 -185.13924 0 1408200 -185.13924 -185.13924 0.21747158 0.033349474 0.49037214 0.12869314 -185.13924 0 1408300 -185.13924 -185.13924 -0.04920251 -0.17973775 -0.093975361 0.12610558 -185.13924 0 1408400 -185.13924 -185.13924 0.044105888 0.046523342 -0.092431946 0.17822627 -185.13924 0 1408500 -185.13924 -185.13924 0.0278383 0.15042014 -0.035496305 -0.031408933 -185.13924 0 1408600 -185.13924 -185.13924 -0.089475078 -0.12267049 -0.073532876 -0.072221873 -185.13924 0 1408700 -185.13924 -185.13924 -0.0011805232 -0.013784127 0.0082010624 0.0020414945 -185.13924 0 1408800 -185.13924 -185.13924 0.13026883 0.26571567 0.055471055 0.069619768 -185.13924 0 1408900 -185.13924 -185.13924 0.025151208 0.021734538 0.029548549 0.024170537 -185.13924 0 1409000 -185.13924 -185.13924 0.015679726 0.0084622125 0.0026310393 0.035945927 -185.13924 0 1409100 -185.13924 -185.13924 0.0017798891 0.0037405118 0.0026301834 -0.0010310279 -185.13924 0 1409200 -185.13924 -185.13924 0.00067526992 -0.0080376781 0.0094837477 0.00057974017 -185.13924 0 1409300 -185.13924 -185.13924 0.00011644598 1.951819e-05 0.00021939446 0.00011042528 -185.13924 0 1409400 -185.13924 -185.13924 1.5603471e-08 7.0296123e-09 4.517111e-09 3.5263689e-08 -185.13924 0 1409497 -185.13924 -185.13924 -1.4088713e-09 2.4430117e-08 -1.3321752e-08 -1.5334978e-08 -185.13924 0 Loop time of 23.4985 on 1 procs for 1761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.138355072 -185.139242767 -185.139242767 Force two-norm initial, final = 0.383992 1.33272e-10 Force max component initial, final = 0.326471 1.02059e-10 Final line search alpha, max atom move = 1 1.02059e-10 Iterations, force evaluations = 1761 3522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.375 | 20.375 | 20.375 | 0.0 | 86.71 Neigh | 1.2734 | 1.2734 | 1.2734 | 0.0 | 5.42 Comm | 0.54963 | 0.54963 | 0.54963 | 0.0 | 2.34 Output | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.00 Modify | 0.0036502 | 0.0036502 | 0.0036502 | 0.0 | 0.02 Other | | 1.296 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 300 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409497 -185.10997 -185.10997 12.109954 -39.434664 11.211661 64.552865 -185.10997 0 1409500 -185.11004 -185.11004 -0.86997621 6.3980573 -19.984188 10.976202 -185.11004 0 1409600 -185.11049 -185.11049 2.5597203 -1.0559172 0.33863386 8.3964444 -185.11049 0 1409700 -185.1105 -185.1105 -0.11051275 -0.028145355 -0.20640045 -0.096992456 -185.1105 0 1409800 -185.1105 -185.1105 0.034155599 -0.2859363 0.89501791 -0.50661481 -185.1105 0 1409900 -185.1105 -185.1105 0.015400249 0.12579272 -0.11524572 0.035653745 -185.1105 0 1410000 -185.1105 -185.1105 -0.029253214 -0.0307805 -0.04001852 -0.016960621 -185.1105 0 1410100 -185.1105 -185.1105 0.00020732866 -0.010355397 0.0058380768 0.005139306 -185.1105 0 1410172 -185.1105 -185.1105 3.8477899e-05 -0.00018074931 0.00052213063 -0.00022594762 -185.1105 0 Loop time of 9.23815 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.10997101 -185.110500584 -185.110500584 Force two-norm initial, final = 0.32247 4.10349e-06 Force max component initial, final = 0.269613 2.18079e-06 Final line search alpha, max atom move = 1 2.18079e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5725 | 7.5725 | 7.5725 | 0.0 | 81.97 Neigh | 0.79937 | 0.79937 | 0.79937 | 0.0 | 8.65 Comm | 0.24665 | 0.24665 | 0.24665 | 0.0 | 2.67 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.02 Other | | 0.6179 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 158 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 : 1410172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410172 -185.09189 -185.09189 8.3233935 -17.433929 2.4714804 39.932629 -185.09189 0 1410200 -185.09208 -185.09208 0.63363891 3.8653905 -4.71656 2.7520862 -185.09208 0 1410300 -185.0921 -185.0921 0.013570462 -0.10025662 -0.037455289 0.17842329 -185.0921 0 1410400 -185.0921 -185.0921 -0.02656127 -0.13622623 -0.018771505 0.075313926 -185.0921 0 1410500 -185.0921 -185.0921 0.017933892 -0.048633087 0.015556878 0.086877885 -185.0921 0 1410600 -185.0921 -185.0921 -0.00045181516 -0.011610424 -0.0092016887 0.019456667 -185.0921 0 1410700 -185.0921 -185.0921 -6.0994965e-05 -0.00035226668 0.0001636974 5.584384e-06 -185.0921 0 1410753 -185.0921 -185.0921 -0.00031591697 -0.0003692459 -0.00031499053 -0.00026351448 -185.0921 0 Loop time of 7.50697 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.091890903 -185.092103863 -185.092103863 Force two-norm initial, final = 0.184554 3.08117e-06 Force max component initial, final = 0.166804 1.54265e-06 Final line search alpha, max atom move = 1 1.54265e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5697 | 6.5697 | 6.5697 | 0.0 | 87.51 Neigh | 0.21385 | 0.21385 | 0.21385 | 0.0 | 2.85 Comm | 0.17694 | 0.17694 | 0.17694 | 0.0 | 2.36 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.02 Other | | 0.545 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 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 : 1410753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410753 -185.08396 -185.08396 8.802084 3.6240822 1.6952005 21.086969 -185.08396 0 1410800 -185.08402 -185.08402 0.072886721 0.90639801 0.098443288 -0.78618114 -185.08402 0 1410900 -185.08402 -185.08402 -0.04554182 0.031390534 0.32675585 -0.49477184 -185.08402 0 1411000 -185.08402 -185.08402 -0.052652337 -0.14708486 0.19660875 -0.2074809 -185.08402 0 1411100 -185.08402 -185.08402 -0.00070092962 -0.0024900801 -0.0055738084 0.0059610997 -185.08402 0 1411146 -185.08402 -185.08402 -0.0031413728 -0.0064383577 -0.0069598066 0.0039740459 -185.08402 0 Loop time of 5.24715 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.083962716 -185.084024928 -185.084024928 Force two-norm initial, final = 0.0908703 4.70203e-05 Force max component initial, final = 0.0880911 2.90771e-05 Final line search alpha, max atom move = 1 2.90771e-05 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1565 | 4.1565 | 4.1565 | 0.0 | 79.21 Neigh | 0.44172 | 0.44172 | 0.44172 | 0.0 | 8.42 Comm | 0.27842 | 0.27842 | 0.27842 | 0.0 | 5.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.021224 | 0.021224 | 0.021224 | 0.0 | 0.40 Other | | 0.3491 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 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 : 1411146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411146 -185.08697 -185.08697 0.78483648 -0.89030256 3.7336001 -0.48878813 -185.08697 0 1411200 -185.08698 -185.08698 -0.13517762 -0.26301841 -0.085101923 -0.057412526 -185.08698 0 1411300 -185.08698 -185.08698 -0.0038953025 -0.0033637837 -0.019485633 0.011163509 -185.08698 0 1411400 -185.08698 -185.08698 -0.0045893889 0.0043544182 -0.024099731 0.0059771459 -185.08698 0 1411477 -185.08698 -185.08698 -0.00017723916 -0.00026401366 0.00018397076 -0.00045167457 -185.08698 0 Loop time of 4.16171 on 1 procs for 331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.086974823 -185.086978906 -185.086978906 Force two-norm initial, final = 0.0169597 2.86245e-06 Force max component initial, final = 0.0155985 1.88705e-06 Final line search alpha, max atom move = 1 1.88705e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.804 | 3.804 | 3.804 | 0.0 | 91.40 Neigh | 0.041207 | 0.041207 | 0.041207 | 0.0 | 0.99 Comm | 0.058395 | 0.058395 | 0.058395 | 0.0 | 1.40 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.02 Other | | 0.2573 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 1411477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411477 -185.1004 -185.1004 1.2077983 15.940325 2.6541862 -14.971116 -185.1004 0 1411500 -185.10046 -185.10046 -0.044506069 0.22152407 -0.67985229 0.32481001 -185.10046 0 1411600 -185.10047 -185.10047 0.20136461 0.13012771 0.64116787 -0.16720176 -185.10047 0 1411700 -185.10047 -185.10047 0.018880379 0.064570036 0.083280009 -0.09120891 -185.10047 0 1411800 -185.10047 -185.10047 0.012682056 0.024087067 0.029898725 -0.015939622 -185.10047 0 1411900 -185.10047 -185.10047 -0.0041624088 -0.013552369 -1.8842824e-05 0.0010839856 -185.10047 0 1412000 -185.10047 -185.10047 0.00015810499 0.00018913053 0.0001513017 0.00013388274 -185.10047 0 1412011 -185.10047 -185.10047 6.4753045e-06 0.00017683007 -0.00011983861 -3.7565548e-05 -185.10047 0 Loop time of 6.74894 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.100401792 -185.100469466 -185.100469466 Force two-norm initial, final = 0.0939285 1.11265e-06 Force max component initial, final = 0.0665968 7.38728e-07 Final line search alpha, max atom move = 1 7.38728e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0452 | 6.0452 | 6.0452 | 0.0 | 89.57 Neigh | 0.095475 | 0.095475 | 0.095475 | 0.0 | 1.41 Comm | 0.089966 | 0.089966 | 0.089966 | 0.0 | 1.33 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.02 Other | | 0.517 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 1412011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412011 -185.1239 -185.1239 -0.2519068 34.770246 -2.8698695 -32.656097 -185.1239 0 1412100 -185.12413 -185.12413 -0.63843675 -0.83531764 -0.056538273 -1.0234543 -185.12413 0 1412200 -185.12414 -185.12414 0.020671898 0.056318068 -0.017072702 0.022770329 -185.12414 0 1412300 -185.12414 -185.12414 0.017660584 0.018976513 0.013512092 0.020493147 -185.12414 0 1412367 -185.12414 -185.12414 0.00060081446 0.00072926956 0.00050892906 0.00056424476 -185.12414 0 Loop time of 4.75966 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 = -185.123901668 -185.124136724 -185.124136724 Force two-norm initial, final = 0.20211 6.5515e-06 Force max component initial, final = 0.145266 3.04625e-06 Final line search alpha, max atom move = 1 3.04625e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9531 | 3.9531 | 3.9531 | 0.0 | 83.06 Neigh | 0.36191 | 0.36191 | 0.36191 | 0.0 | 7.60 Comm | 0.16559 | 0.16559 | 0.16559 | 0.0 | 3.48 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.021132 | 0.021132 | 0.021132 | 0.0 | 0.44 Other | | 0.2577 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 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 : 1412367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412367 -185.15636 -185.15636 -9.2720428 31.60475 -3.8962105 -55.524668 -185.15636 0 1412400 -185.15684 -185.15684 3.4357151 -1.0201858 -0.31812067 11.645452 -185.15684 0 1412500 -185.15688 -185.15688 -0.35397084 -0.25958359 -0.22665882 -0.57567012 -185.15688 0 1412600 -185.15689 -185.15689 0.35905672 0.56444498 0.44612667 0.066598508 -185.15689 0 1412700 -185.1569 -185.1569 -0.126584 -0.075256834 -0.15860624 -0.14588892 -185.1569 0 1412800 -185.1569 -185.1569 0.080029347 -0.14507636 0.26587907 0.11928533 -185.1569 0 1412900 -185.1569 -185.1569 0.066900864 -0.12952768 0.25755409 0.072676178 -185.1569 0 1413000 -185.1569 -185.1569 -0.025380841 -0.0095672527 -0.019299683 -0.047275586 -185.1569 0 1413100 -185.1569 -185.1569 0.044951933 0.079004747 0.016497221 0.039353831 -185.1569 0 1413200 -185.1569 -185.1569 -0.0010416525 0.0010651266 -0.00014581149 -0.0040442726 -185.1569 0 1413300 -185.1569 -185.1569 -0.0015434485 -0.0061425656 0.0075500278 -0.0060378078 -185.1569 0 1413400 -185.1569 -185.1569 -0.0057505361 -0.0057348181 -0.0087523075 -0.0027644828 -185.1569 0 1413500 -185.1569 -185.1569 -0.0049088812 -0.0046072894 -0.0046985904 -0.0054207639 -185.1569 0 1413600 -185.1569 -185.1569 -6.4941681e-06 -5.0360817e-06 -1.191233e-05 -2.5340922e-06 -185.1569 0 1413609 -185.1569 -185.1569 1.5748138e-06 -1.3659686e-05 -8.5324109e-06 2.6916538e-05 -185.1569 0 Loop time of 16.4848 on 1 procs for 1242 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.156355897 -185.156897971 -185.156897971 Force two-norm initial, final = 0.271503 1.31189e-07 Force max component initial, final = 0.231971 1.12461e-07 Final line search alpha, max atom move = 1 1.12461e-07 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.918 | 13.918 | 13.918 | 0.0 | 84.43 Neigh | 0.77918 | 0.77918 | 0.77918 | 0.0 | 4.73 Comm | 0.4944 | 0.4944 | 0.4944 | 0.0 | 3.00 Output | 0.020899 | 0.020899 | 0.020899 | 0.0 | 0.13 Modify | 0.0026155 | 0.0026155 | 0.0026155 | 0.0 | 0.02 Other | | 1.27 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 196 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 : 1413609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413609 -185.19726 -185.19726 -20.178911 32.994055 -8.4128815 -85.117906 -185.19726 0 1413700 -185.19828 -185.19828 -6.9020354 -8.0216494 -7.9647103 -4.7197463 -185.19828 0 1413800 -185.19835 -185.19835 -0.17491498 0.12575611 0.11821655 -0.76871761 -185.19835 0 1413900 -185.19837 -185.19837 -0.076576463 0.08687951 0.096520787 -0.41312968 -185.19837 0 1414000 -185.19837 -185.19837 0.21668642 0.15165859 0.13343175 0.36496891 -185.19837 0 1414100 -185.19837 -185.19837 -0.039160107 -0.13252577 -0.13394782 0.14899327 -185.19837 0 1414200 -185.19837 -185.19837 -0.097912098 -0.091223675 -0.09223544 -0.11027718 -185.19837 0 1414300 -185.19837 -185.19837 -0.00018351524 0.065787256 -0.069821165 0.0034833632 -185.19837 0 1414400 -185.19837 -185.19837 -1.8293037e-05 4.0901634e-05 -0.00082212447 0.00072634372 -185.19837 0 1414500 -185.19837 -185.19837 0.002662544 0.0090598892 -0.0072353361 0.006163079 -185.19837 0 1414600 -185.19837 -185.19837 4.8664472e-05 0.0015114865 -0.0050537883 0.0036882952 -185.19837 0 1414679 -185.19837 -185.19837 -7.284058e-06 9.523347e-05 8.9656758e-05 -0.0002067424 -185.19837 0 Loop time of 15.1554 on 1 procs for 1070 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.197258444 -185.198373483 -185.198373483 Force two-norm initial, final = 0.387611 1.94133e-06 Force max component initial, final = 0.355555 8.63683e-07 Final line search alpha, max atom move = 1 8.63683e-07 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.188 | 12.188 | 12.188 | 0.0 | 80.42 Neigh | 1.636 | 1.636 | 1.636 | 0.0 | 10.80 Comm | 0.55004 | 0.55004 | 0.55004 | 0.0 | 3.63 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.022591 | 0.022591 | 0.022591 | 0.0 | 0.15 Other | | 0.7587 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 356 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414679 -185.24563 -185.24563 -26.608121 37.011577 -13.76364 -103.0723 -185.24563 0 1414700 -185.24687 -185.24687 -0.14464131 -8.2482561 4.4151688 3.3991634 -185.24687 0 1414800 -185.2471 -185.2471 -4.3559838 -7.0401426 -4.1583893 -1.8694196 -185.2471 0 1414900 -185.24713 -185.24713 0.93521434 0.17070627 0.21559844 2.4193383 -185.24713 0 1415000 -185.24714 -185.24714 1.0636415 -0.010240743 -0.18368201 3.3848473 -185.24714 0 1415100 -185.24715 -185.24715 0.026935713 -0.087572732 0.04444085 0.12393902 -185.24715 0 1415200 -185.24715 -185.24715 0.052110547 0.03831505 0.060457093 0.057559496 -185.24715 0 1415300 -185.24715 -185.24715 0.0017388427 -0.0069725966 -0.0032952602 0.015484385 -185.24715 0 1415400 -185.24715 -185.24715 -0.0037754227 -0.0032425566 -0.0040748018 -0.0040089098 -185.24715 0 1415500 -185.24715 -185.24715 -3.6754821e-07 -7.3457975e-07 -1.2988476e-08 -3.5507641e-07 -185.24715 0 1415545 -185.24715 -185.24715 2.3777644e-09 -6.5586218e-09 -1.8667056e-08 3.2358971e-08 -185.24715 0 Loop time of 13.2706 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.245631104 -185.247154405 -185.247154405 Force two-norm initial, final = 0.466378 3.08306e-10 Force max component initial, final = 0.430457 1.35153e-10 Final line search alpha, max atom move = 0.5 6.75765e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.099 | 10.099 | 10.099 | 0.0 | 76.10 Neigh | 1.9455 | 1.9455 | 1.9455 | 0.0 | 14.66 Comm | 0.4908 | 0.4908 | 0.4908 | 0.0 | 3.70 Output | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.16 Modify | 0.04265 | 0.04265 | 0.04265 | 0.0 | 0.32 Other | | 0.6719 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 479 Dangerous builds = 380 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415545 -185.29954 -185.29954 -24.294435 40.716961 -10.624651 -102.97562 -185.29954 0 1415600 -185.30098 -185.30098 -3.5968661 -2.0119672 -6.1437144 -2.6349166 -185.30098 0 1415700 -185.30112 -185.30112 -2.1881274 -0.76250287 0.86112205 -6.6630013 -185.30112 0 1415800 -185.30113 -185.30113 0.62788556 0.55489827 0.52437347 0.80438493 -185.30113 0 1415900 -185.30113 -185.30113 0.024700216 0.018899959 0.034434675 0.020766013 -185.30113 0 1416000 -185.30113 -185.30113 -0.057970454 0.0071744786 -0.07619781 -0.10488803 -185.30113 0 1416100 -185.30113 -185.30113 0.012968485 0.020959873 0.017335128 0.00061045347 -185.30113 0 1416160 -185.30113 -185.30113 -4.0826979e-05 -0.0021782391 0.00033583156 0.0017199266 -185.30113 0 Loop time of 8.5879 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.299538928 -185.301130541 -185.301130541 Force two-norm initial, final = 0.470595 1.18317e-05 Force max component initial, final = 0.429916 9.0896e-06 Final line search alpha, max atom move = 1 9.0896e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9148 | 6.9148 | 6.9148 | 0.0 | 80.52 Neigh | 0.85158 | 0.85158 | 0.85158 | 0.0 | 9.92 Comm | 0.30554 | 0.30554 | 0.30554 | 0.0 | 3.56 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.021636 | 0.021636 | 0.021636 | 0.0 | 0.25 Other | | 0.4942 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 172 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416160 -185.35535 -185.35535 -18.654468 48.286639 -4.9265568 -99.323487 -185.35535 0 1416200 -185.35678 -185.35678 -0.097434137 4.3827702 11.112243 -15.787315 -185.35678 0 1416300 -185.35689 -185.35689 2.0086526 0.46255456 1.1688434 4.3945599 -185.35689 0 1416400 -185.35695 -185.35695 2.0400428 1.3851445 0.97818684 3.7567969 -185.35695 0 1416500 -185.35696 -185.35696 1.1631527 0.88261518 0.69562257 1.9112203 -185.35696 0 1416600 -185.35696 -185.35696 -0.068584023 -0.055380761 -0.17188925 0.021517942 -185.35696 0 1416700 -185.35696 -185.35696 0.21611526 0.25319758 0.20820594 0.18694227 -185.35696 0 1416800 -185.35696 -185.35696 -0.022415167 -0.021737512 -0.025293812 -0.020214176 -185.35696 0 1416900 -185.35696 -185.35696 -4.5627229e-05 -0.00047057054 -2.9123631e-05 0.00036281248 -185.35696 0 1417000 -185.35696 -185.35696 -5.5611719e-06 -4.1320372e-06 -9.937408e-06 -2.6140706e-06 -185.35696 0 1417028 -185.35696 -185.35696 2.7727689e-06 1.3979541e-05 1.4116662e-06 -7.0729002e-06 -185.35696 0 Loop time of 13.1433 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.355348741 -185.356960115 -185.356960115 Force two-norm initial, final = 0.467902 6.60817e-08 Force max component initial, final = 0.414561 5.83206e-08 Final line search alpha, max atom move = 1 5.83206e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.278 | 10.278 | 10.278 | 0.0 | 78.20 Neigh | 1.7347 | 1.7347 | 1.7347 | 0.0 | 13.20 Comm | 0.41562 | 0.41562 | 0.41562 | 0.0 | 3.16 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0017912 | 0.0017912 | 0.0017912 | 0.0 | 0.01 Other | | 0.7132 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22437 ave 22437 max 22437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22437 Ave neighs/atom = 193.422 Neighbor list builds = 451 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417028 -185.40996 -185.40996 -20.135315 48.78049 0.12899837 -109.31543 -185.40996 0 1417100 -185.41157 -185.41157 0.88711409 2.741746 -4.202246 4.1218423 -185.41157 0 1417200 -185.41164 -185.41164 -3.9228849 -4.1814994 -4.1910424 -3.3961128 -185.41164 0 1417300 -185.41172 -185.41172 -1.6977098 -1.28952 -0.79111083 -3.0124985 -185.41172 0 1417400 -185.41173 -185.41173 0.12593569 0.059199797 0.18476522 0.13384206 -185.41173 0 1417500 -185.41173 -185.41173 -0.11173547 -0.18620033 0.016433805 -0.1654399 -185.41173 0 1417600 -185.41173 -185.41173 -0.10255106 -0.32209706 -0.11734611 0.13178997 -185.41173 0 1417700 -185.41173 -185.41173 0.036229833 0.039468924 0.086642918 -0.017422343 -185.41173 0 1417800 -185.41173 -185.41173 -0.0010216227 -0.00050597796 0.0038122785 -0.0063711687 -185.41173 0 1417876 -185.41173 -185.41173 0.00052034874 0.00024697454 0.00037232747 0.0009417442 -185.41173 0 Loop time of 12.5107 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.409955026 -185.411731413 -185.411731413 Force two-norm initial, final = 0.505303 7.99874e-06 Force max component initial, final = 0.456178 3.93067e-06 Final line search alpha, max atom move = 1 3.93067e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7138 | 9.7138 | 9.7138 | 0.0 | 77.64 Neigh | 1.614 | 1.614 | 1.614 | 0.0 | 12.90 Comm | 0.37246 | 0.37246 | 0.37246 | 0.0 | 2.98 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 0.01 Other | | 0.8084 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22461 ave 22461 max 22461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22461 Ave neighs/atom = 193.629 Neighbor list builds = 374 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417876 -185.46022 -185.46022 -22.531296 36.260352 -2.5611257 -101.29312 -185.46022 0 1417900 -185.46142 -185.46142 -2.3892055 1.9643481 -3.5808665 -5.551098 -185.46142 0 1418000 -185.46164 -185.46164 1.9105749 -0.47296555 2.3594168 3.8452735 -185.46164 0 1418100 -185.46169 -185.46169 -0.68055749 -0.47496444 -0.9471424 -0.61956563 -185.46169 0 1418200 -185.4617 -185.4617 0.33955035 0.48414748 0.32774799 0.20675559 -185.4617 0 1418300 -185.4617 -185.4617 0.1691127 0.26262125 0.096704485 0.14801236 -185.4617 0 1418400 -185.4617 -185.4617 -0.0053846715 -0.0061657663 -0.017444346 0.0074560976 -185.4617 0 1418500 -185.4617 -185.4617 -0.0066399428 -0.0019463407 -0.0073765116 -0.010596976 -185.4617 0 1418600 -185.4617 -185.4617 -0.0010184429 -0.00095831878 -0.0008253108 -0.0012716991 -185.4617 0 1418700 -185.4617 -185.4617 2.415634e-06 4.4826303e-07 4.9424361e-07 6.3043954e-06 -185.4617 0 1418800 -185.4617 -185.4617 -3.198767e-07 -4.8141162e-08 -1.8608563e-08 -8.9288037e-07 -185.4617 0 1418900 -185.4617 -185.4617 7.9657755e-09 1.2469485e-09 6.2499207e-10 2.2025386e-08 -185.4617 0 1419000 -185.4617 -185.4617 4.8498865e-09 1.5709635e-08 -4.2023285e-09 3.0423534e-09 -185.4617 0 1419064 -185.4617 -185.4617 -1.7087229e-10 -2.495561e-10 -1.537244e-10 -1.0933638e-10 -185.4617 0 Loop time of 15.73 on 1 procs for 1188 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.460217814 -185.461699223 -185.461699223 Force two-norm initial, final = 0.454467 2.23112e-12 Force max component initial, final = 0.422586 1.04064e-12 Final line search alpha, max atom move = 1 1.04064e-12 Iterations, force evaluations = 1188 2375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.551 | 13.551 | 13.551 | 0.0 | 86.15 Neigh | 0.78313 | 0.78313 | 0.78313 | 0.0 | 4.98 Comm | 0.40041 | 0.40041 | 0.40041 | 0.0 | 2.55 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.002511 | 0.002511 | 0.002511 | 0.0 | 0.02 Other | | 0.9925 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 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 : 1419064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419064 -185.50165 -185.50165 -13.410699 29.546244 1.7927614 -71.571102 -185.50165 0 1419100 -185.50239 -185.50239 5.1567563 1.7615634 11.186809 2.5218964 -185.50239 0 1419200 -185.50252 -185.50252 -1.0607352 -0.067122941 -1.2423749 -1.8727077 -185.50252 0 1419300 -185.50253 -185.50253 -0.020254637 0.055140859 0.028061365 -0.14396614 -185.50253 0 1419400 -185.50253 -185.50253 -0.011622717 -0.056031589 -0.021915306 0.043078745 -185.50253 0 1419500 -185.50253 -185.50253 -0.029767047 -0.025063022 -0.022835126 -0.041402991 -185.50253 0 1419600 -185.50253 -185.50253 -4.8018948e-05 9.5065324e-05 -0.00025565816 1.6535989e-05 -185.50253 0 1419700 -185.50253 -185.50253 -3.5055811e-06 -1.0270046e-05 1.3448962e-06 -1.5915935e-06 -185.50253 0 1419744 -185.50253 -185.50253 -1.3879796e-05 -1.5475603e-05 -2.6894913e-05 7.3112976e-07 -185.50253 0 Loop time of 9.49931 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 = -185.501649406 -185.502534122 -185.502534122 Force two-norm initial, final = 0.328047 1.30164e-07 Force max component initial, final = 0.298525 1.1217e-07 Final line search alpha, max atom move = 1 1.1217e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9314 | 7.9314 | 7.9314 | 0.0 | 83.49 Neigh | 0.83813 | 0.83813 | 0.83813 | 0.0 | 8.82 Comm | 0.24462 | 0.24462 | 0.24462 | 0.0 | 2.58 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 0.01 Other | | 0.4835 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 186 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419744 -185.53021 -185.53021 -9.1375693 16.68775 5.6544729 -49.754931 -185.53021 0 1419800 -185.53061 -185.53061 3.9310966 5.8734424 -0.013230426 5.9330779 -185.53061 0 1419900 -185.53064 -185.53064 0.044838802 -0.43953453 -0.042221805 0.61627274 -185.53064 0 1420000 -185.53065 -185.53065 0.00049396256 -0.0052996109 0.013364952 -0.0065834533 -185.53065 0 1420100 -185.53065 -185.53065 -0.00014127282 -0.001847237 0.0016835795 -0.00026016097 -185.53065 0 1420180 -185.53065 -185.53065 -3.2575323e-05 0.00064109622 -0.00085427793 0.00011545574 -185.53065 0 Loop time of 6.48042 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.530212258 -185.530648027 -185.530648027 Force two-norm initial, final = 0.223761 4.57543e-06 Force max component initial, final = 0.207503 3.56246e-06 Final line search alpha, max atom move = 1 3.56246e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8516 | 4.8516 | 4.8516 | 0.0 | 74.86 Neigh | 1.0429 | 1.0429 | 1.0429 | 0.0 | 16.09 Comm | 0.11422 | 0.11422 | 0.11422 | 0.0 | 1.76 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.017171 | 0.017171 | 0.017171 | 0.0 | 0.26 Other | | 0.4543 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 200 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 : 1420180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420180 -185.54365 -185.54365 -0.092459924 7.3007969 12.319861 -19.898038 -185.54365 0 1420200 -185.54374 -185.54374 2.4255805 3.1529749 2.2849148 1.8388518 -185.54374 0 1420300 -185.54375 -185.54375 0.085893934 0.13185845 0.10033817 0.025485184 -185.54375 0 1420400 -185.54375 -185.54375 0.03397939 0.24923584 -0.31814202 0.17084435 -185.54375 0 1420500 -185.54375 -185.54375 0.23385034 0.32297163 0.22996193 0.14861744 -185.54375 0 1420600 -185.54375 -185.54375 -0.006611071 -0.0090108816 -0.0028488157 -0.0079735156 -185.54375 0 1420700 -185.54375 -185.54375 -0.0097291985 -0.01269762 -0.0056345087 -0.010855467 -185.54375 0 1420800 -185.54375 -185.54375 4.466956e-06 1.2212245e-05 -1.081184e-05 1.2000463e-05 -185.54375 0 1420811 -185.54375 -185.54375 -1.4085931e-05 -5.8074459e-06 1.076484e-05 -4.7215186e-05 -185.54375 0 Loop time of 8.19081 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.54365418 -185.543754249 -185.543754249 Force two-norm initial, final = 0.104115 2.33934e-07 Force max component initial, final = 0.0829777 1.96911e-07 Final line search alpha, max atom move = 1 1.96911e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1558 | 7.1558 | 7.1558 | 0.0 | 87.36 Neigh | 0.31533 | 0.31533 | 0.31533 | 0.0 | 3.85 Comm | 0.20018 | 0.20018 | 0.20018 | 0.0 | 2.44 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.02 Other | | 0.518 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1420811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420811 -185.54146 -185.54146 0.86882824 -11.930472 11.635379 2.901578 -185.54146 0 1420900 -185.54147 -185.54147 0.021939036 0.060104243 -0.065372659 0.071085523 -185.54147 0 1421000 -185.54147 -185.54147 0.0042991136 0.0081775499 0.024325191 -0.0196054 -185.54147 0 1421100 -185.54147 -185.54147 -0.053042723 -0.0059102799 -0.078979351 -0.074238538 -185.54147 0 1421200 -185.54147 -185.54147 0.00099864423 -0.0076583101 0.0045124804 0.0061417624 -185.54147 0 1421300 -185.54147 -185.54147 -1.3918273e-05 -7.5199606e-06 -2.7653151e-06 -3.1469543e-05 -185.54147 0 1421400 -185.54147 -185.54147 1.3021023e-07 3.557186e-07 2.3407433e-07 -1.9916225e-07 -185.54147 0 1421500 -185.54147 -185.54147 3.7191483e-09 -5.1803236e-09 -3.2260845e-09 1.9563853e-08 -185.54147 0 1421559 -185.54147 -185.54147 -1.8276644e-09 -3.3628076e-09 -1.2313546e-09 -8.888309e-10 -185.54147 0 Loop time of 9.41706 on 1 procs for 748 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.541459784 -185.541468552 -185.541468552 Force two-norm initial, final = 0.0707545 1.59208e-11 Force max component initial, final = 0.0497516 1.40246e-11 Final line search alpha, max atom move = 1 1.40246e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4602 | 8.4602 | 8.4602 | 0.0 | 89.84 Neigh | 0.023575 | 0.023575 | 0.023575 | 0.0 | 0.25 Comm | 0.23534 | 0.23534 | 0.23534 | 0.0 | 2.50 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.02 Other | | 0.6961 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 1421559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421559 -185.5249 -185.5249 -6.7497803 -39.515427 0.11455749 19.151529 -185.5249 0 1421600 -185.52501 -185.52501 -0.010892243 -0.21196291 -0.08647755 0.26576373 -185.52501 0 1421700 -185.52502 -185.52502 -0.0073209621 0.031127034 0.024424321 -0.077514241 -185.52502 0 1421800 -185.52502 -185.52502 -0.072624304 -0.18186756 -0.2491564 0.21315105 -185.52502 0 1421900 -185.52502 -185.52502 0.23489607 0.12891927 0.044743797 0.53102515 -185.52502 0 1422000 -185.52502 -185.52502 -0.018893186 -0.12399907 0.010648978 0.056670536 -185.52502 0 1422100 -185.52502 -185.52502 0.0039429154 0.0078428469 0.015068334 -0.011082434 -185.52502 0 1422200 -185.52502 -185.52502 -0.0033066654 -0.00033739255 -0.018342206 0.0087596025 -185.52502 0 1422300 -185.52502 -185.52502 0.002013359 0.0044053232 0.0022844866 -0.00064973285 -185.52502 0 1422400 -185.52502 -185.52502 3.1716998e-05 4.6147241e-05 1.2528498e-05 3.6475253e-05 -185.52502 0 1422500 -185.52502 -185.52502 2.21419e-09 3.4028906e-08 3.062864e-08 -5.8014975e-08 -185.52502 0 1422563 -185.52502 -185.52502 -9.9002707e-10 -8.4881687e-10 -1.2601628e-09 -8.6110155e-10 -185.52502 0 Loop time of 12.8334 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.524895653 -185.525021191 -185.525021191 Force two-norm initial, final = 0.184421 8.49132e-12 Force max component initial, final = 0.164786 5.25447e-12 Final line search alpha, max atom move = 1 5.25447e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.721 | 11.721 | 11.721 | 0.0 | 91.33 Neigh | 0.11236 | 0.11236 | 0.11236 | 0.0 | 0.88 Comm | 0.35699 | 0.35699 | 0.35699 | 0.0 | 2.78 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0020602 | 0.0020602 | 0.0020602 | 0.0 | 0.02 Other | | 0.641 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1422563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422563 -185.49606 -185.49606 5.4393642 -41.276703 11.082536 46.51226 -185.49606 0 1422600 -185.49646 -185.49646 -1.3377584 1.6588503 0.74959112 -6.4217166 -185.49646 0 1422700 -185.49651 -185.49651 1.4650585 2.9969304 3.3413208 -1.9430758 -185.49651 0 1422800 -185.49653 -185.49653 0.7546506 1.560847 1.5602597 -0.85715492 -185.49653 0 1422900 -185.49654 -185.49654 0.46171835 0.98746533 0.83832327 -0.44063356 -185.49654 0 1423000 -185.49654 -185.49654 0.00919758 0.031968155 0.031380387 -0.035755802 -185.49654 0 1423100 -185.49654 -185.49654 0.02194876 0.0029494438 0.012134568 0.050762267 -185.49654 0 1423200 -185.49654 -185.49654 -0.009422863 0.0093940229 0.0017371661 -0.039399778 -185.49654 0 1423300 -185.49654 -185.49654 0.040404205 0.031472118 0.094775876 -0.0050353802 -185.49654 0 1423389 -185.49654 -185.49654 -0.0049869404 -0.0040908992 -0.0095035249 -0.001366397 -185.49654 0 Loop time of 12.3844 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.496061581 -185.496540586 -185.496540586 Force two-norm initial, final = 0.266578 5.13652e-05 Force max component initial, final = 0.19396 3.9628e-05 Final line search alpha, max atom move = 1 3.9628e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1927 | 9.1927 | 9.1927 | 0.0 | 74.23 Neigh | 1.9794 | 1.9794 | 1.9794 | 0.0 | 15.98 Comm | 0.45055 | 0.45055 | 0.45055 | 0.0 | 3.64 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.022098 | 0.022098 | 0.022098 | 0.0 | 0.18 Other | | 0.7394 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 404 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423389 -185.45837 -185.45837 8.5900129 -54.202066 20.074124 59.89798 -185.45837 0 1423400 -185.45895 -185.45895 -3.3098194 13.572714 -13.106521 -10.395652 -185.45895 0 1423500 -185.45908 -185.45908 -0.50780875 -0.77850583 -0.26704938 -0.47787103 -185.45908 0 1423600 -185.45909 -185.45909 0.11524747 0.06957194 0.16277835 0.11339212 -185.45909 0 1423700 -185.45909 -185.45909 0.02272721 -0.1027947 0.0040265639 0.16694977 -185.45909 0 1423800 -185.45909 -185.45909 -5.7899665e-05 -0.0014548616 0.00085238511 0.00042877751 -185.45909 0 1423900 -185.45909 -185.45909 -1.4680599e-05 -5.7626212e-06 -1.5924934e-05 -2.2354243e-05 -185.45909 0 1423966 -185.45909 -185.45909 -4.5860439e-09 7.9385544e-10 -8.4231003e-09 -6.1288869e-09 -185.45909 0 Loop time of 7.88146 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.458371134 -185.45908859 -185.45908859 Force two-norm initial, final = 0.351285 6.26123e-11 Force max component initial, final = 0.249809 3.51262e-11 Final line search alpha, max atom move = 1 3.51262e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.61 | 6.61 | 6.61 | 0.0 | 83.87 Neigh | 0.66072 | 0.66072 | 0.66072 | 0.0 | 8.38 Comm | 0.13695 | 0.13695 | 0.13695 | 0.0 | 1.74 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.02 Other | | 0.4723 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1423966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423966 -185.41575 -185.41575 10.359377 -61.44265 19.600453 72.920327 -185.41575 0 1424000 -185.41661 -185.41661 -1.5220263 -2.5538722 -1.7805585 -0.23164827 -185.41661 0 1424100 -185.4167 -185.4167 -0.40417959 -0.24471442 -0.25361113 -0.71421323 -185.4167 0 1424200 -185.41671 -185.41671 -0.25227455 -0.20326467 -0.60137076 0.047811795 -185.41671 0 1424300 -185.41671 -185.41671 -0.13752291 -0.094714164 -0.10728266 -0.21057192 -185.41671 0 1424400 -185.41671 -185.41671 0.1129425 0.10638148 0.23997255 -0.0075265328 -185.41671 0 1424500 -185.41671 -185.41671 0.0061181601 -0.020309753 0.028354012 0.010310221 -185.41671 0 1424600 -185.41671 -185.41671 -0.0015295185 0.0023843299 -0.0056723238 -0.0013005617 -185.41671 0 1424700 -185.41671 -185.41671 0.00015958569 0.00060088443 -0.00036886389 0.00024673652 -185.41671 0 1424800 -185.41671 -185.41671 6.4025758e-06 0.00016007737 3.964012e-05 -0.00018050977 -185.41671 0 1424900 -185.41671 -185.41671 2.0589677e-06 2.6736578e-06 2.2051183e-06 1.2981269e-06 -185.41671 0 1425000 -185.41671 -185.41671 -2.3233454e-10 2.2544348e-08 -1.5551033e-07 1.3226898e-07 -185.41671 0 1425100 -185.41671 -185.41671 -3.7906325e-09 2.3776439e-09 -6.6098633e-09 -7.1396781e-09 -185.41671 0 1425108 -185.41671 -185.41671 -6.4964034e-10 -9.9447088e-10 -3.3487118e-10 -6.1957895e-10 -185.41671 0 Loop time of 15.189 on 1 procs for 1142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.415754007 -185.416709646 -185.416709646 Force two-norm initial, final = 0.410632 9.25529e-12 Force max component initial, final = 0.304145 4.14974e-12 Final line search alpha, max atom move = 1 4.14974e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.037 | 13.037 | 13.037 | 0.0 | 85.83 Neigh | 0.79032 | 0.79032 | 0.79032 | 0.0 | 5.20 Comm | 0.28009 | 0.28009 | 0.28009 | 0.0 | 1.84 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.022743 | 0.022743 | 0.022743 | 0.0 | 0.15 Other | | 1.059 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 169 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 : 1425108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425108 -185.37183 -185.37183 15.082857 -54.081548 18.963225 80.366894 -185.37183 0 1425200 -185.37286 -185.37286 0.95225892 0.69891406 0.044266948 2.1135958 -185.37286 0 1425300 -185.37288 -185.37288 -0.032128283 -0.0045892257 -0.079948519 -0.011847103 -185.37288 0 1425400 -185.37288 -185.37288 -4.3702927e-05 -0.078889697 0.044401617 0.034356971 -185.37288 0 1425500 -185.37288 -185.37288 -0.0019057246 -0.002561181 -0.0010752158 -0.0020807771 -185.37288 0 1425600 -185.37288 -185.37288 -1.1512619e-05 0.00010579062 5.0966176e-05 -0.00019129465 -185.37288 0 1425700 -185.37288 -185.37288 -4.5181609e-06 -1.6469823e-06 -6.0934614e-06 -5.8140391e-06 -185.37288 0 1425791 -185.37288 -185.37288 2.9296815e-09 2.7373945e-09 3.2811082e-09 2.7705418e-09 -185.37288 0 Loop time of 9.40123 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 = -185.371830678 -185.372884365 -185.372884365 Force two-norm initial, final = 0.416723 2.79265e-11 Force max component initial, final = 0.335238 1.36866e-11 Final line search alpha, max atom move = 1 1.36866e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9446 | 7.9446 | 7.9446 | 0.0 | 84.51 Neigh | 0.62702 | 0.62702 | 0.62702 | 0.0 | 6.67 Comm | 0.38568 | 0.38568 | 0.38568 | 0.0 | 4.10 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 0.02 Other | | 0.4422 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 162 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 : 1425791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425791 -185.32969 -185.32969 18.80451 -41.897658 19.4505 78.860689 -185.32969 0 1425800 -185.33033 -185.33033 4.5591402 6.8561809 5.6842657 1.1369739 -185.33033 0 1425900 -185.33064 -185.33064 0.21757342 -0.74705054 -2.5918321 3.9916029 -185.33064 0 1426000 -185.33065 -185.33065 -0.92766197 -1.5188564 -2.0854867 0.82135727 -185.33065 0 1426100 -185.33066 -185.33066 -0.4592579 -1.1233369 -0.68597723 0.43154037 -185.33066 0 1426200 -185.33066 -185.33066 0.044908998 0.031244567 0.013795194 0.089687233 -185.33066 0 1426300 -185.33066 -185.33066 0.046463881 0.0031512757 0.085107153 0.051133213 -185.33066 0 1426400 -185.33066 -185.33066 0.0017013435 -0.0037435681 0.010677835 -0.0018302358 -185.33066 0 1426500 -185.33066 -185.33066 0.00019313985 0.00078854882 -0.00014458239 -6.4546888e-05 -185.33066 0 1426534 -185.33066 -185.33066 -0.00024204804 -0.00037598016 7.8698991e-05 -0.00042886295 -185.33066 0 Loop time of 10.7055 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 = -185.329688006 -185.330664043 -185.330664043 Force two-norm initial, final = 0.386345 3.62451e-06 Force max component initial, final = 0.329003 1.78901e-06 Final line search alpha, max atom move = 1 1.78901e-06 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8016 | 8.8016 | 8.8016 | 0.0 | 82.22 Neigh | 0.97588 | 0.97588 | 0.97588 | 0.0 | 9.12 Comm | 0.28273 | 0.28273 | 0.28273 | 0.0 | 2.64 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.01 Other | | 0.6435 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 280 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426534 -185.29247 -185.29247 13.112436 -44.658445 14.460063 69.53569 -185.29247 0 1426600 -185.29318 -185.29318 3.7121364 12.253765 0.072806605 -1.190163 -185.29318 0 1426700 -185.29322 -185.29322 0.40669362 1.0773048 -0.25722253 0.39999865 -185.29322 0 1426800 -185.29322 -185.29322 0.20402174 0.017863496 0.30802681 0.2861749 -185.29322 0 1426900 -185.29322 -185.29322 -7.6631341e-05 2.7909786e-05 6.4110216e-05 -0.00032191403 -185.29322 0 1427000 -185.29322 -185.29322 1.710951e-05 4.090634e-05 -1.6231645e-05 2.6653835e-05 -185.29322 0 1427100 -185.29322 -185.29322 -1.108711e-06 -1.423373e-06 -1.1898954e-06 -7.1286439e-07 -185.29322 0 1427200 -185.29322 -185.29322 -1.015331e-07 5.749874e-08 -2.3837764e-07 -1.2372042e-07 -185.29322 0 1427278 -185.29322 -185.29322 2.3893195e-09 -7.2467542e-09 4.8523532e-09 9.5623594e-09 -185.29322 0 Loop time of 9.899 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.292473759 -185.293223817 -185.293223817 Force two-norm initial, final = 0.35429 5.52925e-11 Force max component initial, final = 0.290151 3.98959e-11 Final line search alpha, max atom move = 1 3.98959e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.663 | 8.663 | 8.663 | 0.0 | 87.51 Neigh | 0.46263 | 0.46263 | 0.46263 | 0.0 | 4.67 Comm | 0.12435 | 0.12435 | 0.12435 | 0.0 | 1.26 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.02 Other | | 0.6472 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427278 -185.26215 -185.26215 8.6980033 -41.834306 11.406176 56.522141 -185.26215 0 1427300 -185.26257 -185.26257 2.5560997 3.970856 2.5091058 1.1883372 -185.26257 0 1427400 -185.26264 -185.26264 1.1568054 2.504927 3.1089129 -2.1434238 -185.26264 0 1427500 -185.26265 -185.26265 0.42881588 0.58736751 -0.046599672 0.7456798 -185.26265 0 1427600 -185.26265 -185.26265 0.01984496 0.20942437 0.0066337217 -0.15652321 -185.26265 0 1427700 -185.26265 -185.26265 -0.042272933 -0.069035633 -0.070632705 0.01284954 -185.26265 0 1427800 -185.26265 -185.26265 0.012134779 0.011889347 0.0078659123 0.016649079 -185.26265 0 1427900 -185.26265 -185.26265 -0.0014202697 -0.011232992 -0.0022796296 0.0092518126 -185.26265 0 1428000 -185.26265 -185.26265 3.9727157e-05 0.00080141741 -0.00065185682 -3.0379121e-05 -185.26265 0 1428100 -185.26265 -185.26265 2.0477639e-06 1.1247675e-06 2.8955598e-06 2.1229644e-06 -185.26265 0 1428200 -185.26265 -185.26265 -8.2328749e-09 -1.4353852e-08 -2.5889473e-09 -7.7558251e-09 -185.26265 0 1428235 -185.26265 -185.26265 1.138608e-09 8.1267788e-10 9.5786046e-09 -6.9754585e-09 -185.26265 0 Loop time of 12.5536 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 = -185.262150242 -185.262650903 -185.262650903 Force two-norm initial, final = 0.300547 5.79743e-11 Force max component initial, final = 0.23588 3.99754e-11 Final line search alpha, max atom move = 1 3.99754e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 86.26 Neigh | 0.68799 | 0.68799 | 0.68799 | 0.0 | 5.48 Comm | 0.25356 | 0.25356 | 0.25356 | 0.0 | 2.02 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0019512 | 0.0019512 | 0.0019512 | 0.0 | 0.02 Other | | 0.7808 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428235 -185.24062 -185.24062 11.586915 -28.877599 8.5400898 55.098254 -185.24062 0 1428300 -185.24094 -185.24094 -0.57670308 -1.7406484 -1.2776956 1.2882347 -185.24094 0 1428400 -185.24097 -185.24097 0.016931087 0.098173673 0.17465628 -0.22203669 -185.24097 0 1428500 -185.24097 -185.24097 0.065455822 0.16816673 0.016864597 0.011336137 -185.24097 0 1428600 -185.24097 -185.24097 -0.056755138 0.094555255 -0.24284946 -0.021971215 -185.24097 0 1428700 -185.24097 -185.24097 -0.051335645 -0.075453914 -0.043310317 -0.035242705 -185.24097 0 1428800 -185.24097 -185.24097 0.016549331 -0.0062502544 0.0098134007 0.046084848 -185.24097 0 1428900 -185.24097 -185.24097 -0.013383318 -0.016675223 -0.012072709 -0.011402022 -185.24097 0 1429000 -185.24097 -185.24097 0.0017037363 0.0013132132 0.0016508187 0.0021471772 -185.24097 0 1429100 -185.24097 -185.24097 2.9668605e-05 5.6101385e-05 -7.3369805e-05 0.00010627424 -185.24097 0 1429159 -185.24097 -185.24097 -8.0122242e-06 3.9801998e-05 -4.7384578e-05 -1.6454092e-05 -185.24097 0 Loop time of 12.1592 on 1 procs for 924 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 = -185.240623358 -185.240972222 -185.240972222 Force two-norm initial, final = 0.264153 2.67757e-07 Force max component initial, final = 0.229967 1.97783e-07 Final line search alpha, max atom move = 1 1.97783e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.42 | 10.42 | 10.42 | 0.0 | 85.69 Neigh | 0.67522 | 0.67522 | 0.67522 | 0.0 | 5.55 Comm | 0.3463 | 0.3463 | 0.3463 | 0.0 | 2.85 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0019484 | 0.0019484 | 0.0019484 | 0.0 | 0.02 Other | | 0.7159 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 1429159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429159 -185.22869 -185.22869 12.234864 -5.0772865 9.4296707 32.352207 -185.22869 0 1429200 -185.22883 -185.22883 0.51610766 0.91968498 0.5191643 0.10947369 -185.22883 0 1429300 -185.22884 -185.22884 -0.16552699 0.12621771 -0.1625467 -0.46025199 -185.22884 0 1429400 -185.22885 -185.22885 -0.013219851 -0.14107489 -0.060951273 0.16236661 -185.22885 0 1429500 -185.22885 -185.22885 -0.051179457 -0.12001041 -0.02611928 -0.0074086852 -185.22885 0 1429600 -185.22885 -185.22885 0.0030408893 0.0074717166 0.0025207031 -0.00086975182 -185.22885 0 1429700 -185.22885 -185.22885 0.0056237471 0.00080773932 0.0047209487 0.011342553 -185.22885 0 1429800 -185.22885 -185.22885 0.0026885284 0.001211436 0.0015110193 0.0053431301 -185.22885 0 1429866 -185.22885 -185.22885 -6.357951e-05 -4.8450633e-05 -6.7170686e-05 -7.5117209e-05 -185.22885 0 Loop time of 9.15698 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.228694714 -185.228845977 -185.228845977 Force two-norm initial, final = 0.143731 1.88268e-06 Force max component initial, final = 0.135046 4.34614e-07 Final line search alpha, max atom move = 1 4.34614e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0082 | 8.0082 | 8.0082 | 0.0 | 87.45 Neigh | 0.36282 | 0.36282 | 0.36282 | 0.0 | 3.96 Comm | 0.22086 | 0.22086 | 0.22086 | 0.0 | 2.41 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.02 Other | | 0.5634 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 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 : 1429866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429866 -185.22706 -185.22706 10.470846 5.451316 6.6539609 19.30726 -185.22706 0 1429900 -185.2271 -185.2271 0.037614366 -0.054750631 -1.2995079 1.4671017 -185.2271 0 1430000 -185.22711 -185.22711 0.4095891 0.53262711 -0.28024936 0.97638956 -185.22711 0 1430100 -185.22711 -185.22711 0.055633795 0.08092715 0.045030893 0.040943341 -185.22711 0 1430200 -185.22711 -185.22711 0.021850976 0.068617153 0.012023608 -0.015087833 -185.22711 0 1430300 -185.22711 -185.22711 0.0028959677 -0.022270516 0.024272633 0.0066857858 -185.22711 0 1430393 -185.22711 -185.22711 -0.00018110962 0.00015407327 -0.00055911133 -0.0001382908 -185.22711 0 Loop time of 6.80942 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.22706235 -185.227110731 -185.227110731 Force two-norm initial, final = 0.0887607 3.66646e-06 Force max component initial, final = 0.0806035 2.33435e-06 Final line search alpha, max atom move = 1 2.33435e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8209 | 5.8209 | 5.8209 | 0.0 | 85.48 Neigh | 0.26071 | 0.26071 | 0.26071 | 0.0 | 3.83 Comm | 0.26347 | 0.26347 | 0.26347 | 0.0 | 3.87 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.02 Other | | 0.4631 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 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 : 1430393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430393 -185.23494 -185.23494 -4.9557835 2.0565699 -3.5300335 -13.393887 -185.23494 0 1430400 -185.23496 -185.23496 0.62093838 1.2272317 0.29756293 0.33802047 -185.23496 0 1430500 -185.23497 -185.23497 -0.81657363 -0.52834293 -1.4519295 -0.46944849 -185.23497 0 1430600 -185.23497 -185.23497 -0.031986984 -0.023154509 -0.040306914 -0.032499529 -185.23497 0 1430619 -185.23497 -185.23497 0.00017518055 0.00014508437 -2.4177862e-05 0.00040463513 -185.23497 0 Loop time of 2.91826 on 1 procs for 226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.234935589 -185.234966891 -185.234966891 Force two-norm initial, final = 0.0595375 8.59298e-06 Force max component initial, final = 0.0559216 1.98427e-06 Final line search alpha, max atom move = 1 1.98427e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6428 | 2.6428 | 2.6428 | 0.0 | 90.56 Neigh | 0.056316 | 0.056316 | 0.056316 | 0.0 | 1.93 Comm | 0.049933 | 0.049933 | 0.049933 | 0.0 | 1.71 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.02 Other | | 0.1686 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430619 -185.25152 -185.25152 -5.7361065 18.745756 -6.4363334 -29.517742 -185.25152 0 1430700 -185.25168 -185.25168 0.38092597 -1.8500419 -0.038956483 3.0317763 -185.25168 0 1430800 -185.25168 -185.25168 -0.028280892 -0.054100388 0.026034104 -0.056776392 -185.25168 0 1430900 -185.25168 -185.25168 0.021589852 0.028138077 0.021623401 0.015008078 -185.25168 0 1431000 -185.25168 -185.25168 -0.0010922953 -0.0011414052 -0.0012513275 -0.00088415323 -185.25168 0 1431043 -185.25168 -185.25168 1.2296644e-05 6.9897085e-06 1.2064884e-05 1.7835339e-05 -185.25168 0 Loop time of 5.73131 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.251521669 -185.251683464 -185.251683464 Force two-norm initial, final = 0.15037 6.83914e-07 Force max component initial, final = 0.123236 1.64159e-07 Final line search alpha, max atom move = 1 1.64159e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.977 | 4.977 | 4.977 | 0.0 | 86.84 Neigh | 0.21947 | 0.21947 | 0.21947 | 0.0 | 3.83 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 2.49 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.02 Other | | 0.3913 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431043 -185.27707 -185.27707 -2.7356139 40.997702 -9.6186726 -39.585872 -185.27707 0 1431100 -185.27735 -185.27735 -8.9242814 -6.653798 -8.4382578 -11.680789 -185.27735 0 1431200 -185.27738 -185.27738 -0.021683751 0.37445641 0.16705447 -0.60656214 -185.27738 0 1431300 -185.27738 -185.27738 -0.016626511 0.014475687 0.032359363 -0.096714582 -185.27738 0 1431400 -185.27738 -185.27738 0.31937672 0.29637871 0.58788704 0.073864402 -185.27738 0 1431500 -185.27738 -185.27738 0.0030848633 -0.0096014092 0.018219832 0.00063616744 -185.27738 0 1431600 -185.27738 -185.27738 -0.00022134361 -0.00015039593 -0.00029511151 -0.0002185234 -185.27738 0 1431681 -185.27738 -185.27738 0.00029518706 0.00023653472 0.00032253477 0.00032649168 -185.27738 0 Loop time of 8.38624 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.27707238 -185.277379213 -185.277379213 Force two-norm initial, final = 0.243879 2.15643e-06 Force max component initial, final = 0.171148 1.36311e-06 Final line search alpha, max atom move = 1 1.36311e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0669 | 7.0669 | 7.0669 | 0.0 | 84.27 Neigh | 0.44435 | 0.44435 | 0.44435 | 0.0 | 5.30 Comm | 0.21473 | 0.21473 | 0.21473 | 0.0 | 2.56 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021633 | 0.021633 | 0.021633 | 0.0 | 0.26 Other | | 0.6383 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431681 -185.31056 -185.31056 -17.693482 30.80439 -15.11649 -68.768347 -185.31056 0 1431700 -185.31109 -185.31109 7.7551839 16.046092 -13.817912 21.037371 -185.31109 0 1431800 -185.31122 -185.31122 -1.3985525 -1.4215587 -0.5810599 -2.193039 -185.31122 0 1431900 -185.31122 -185.31122 0.016293033 0.096023352 0.017605906 -0.064750159 -185.31122 0 1432000 -185.31122 -185.31122 0.024597103 0.034205444 0.04420122 -0.0046153567 -185.31122 0 1432100 -185.31122 -185.31122 -0.013733402 -0.018598665 -0.011783111 -0.01081843 -185.31122 0 1432200 -185.31122 -185.31122 -0.0063732613 -0.0067431269 -0.012575622 0.00019896527 -185.31122 0 1432300 -185.31122 -185.31122 -0.00095217451 -0.0033152616 -0.0011103289 0.0015690669 -185.31122 0 1432357 -185.31122 -185.31122 0.0011861843 0.0015036875 0.0021530869 -9.8221495e-05 -185.31122 0 Loop time of 9.034 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 = -185.310556873 -185.311221295 -185.311221295 Force two-norm initial, final = 0.324363 1.17053e-05 Force max component initial, final = 0.287067 8.98713e-06 Final line search alpha, max atom move = 1 8.98713e-06 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6096 | 7.6096 | 7.6096 | 0.0 | 84.23 Neigh | 0.5614 | 0.5614 | 0.5614 | 0.0 | 6.21 Comm | 0.19106 | 0.19106 | 0.19106 | 0.0 | 2.11 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.021853 | 0.021853 | 0.021853 | 0.0 | 0.24 Other | | 0.6498 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 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 : 1432357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432357 -185.34993 -185.34993 -15.413583 40.781697 -16.411834 -70.610612 -185.34993 0 1432400 -185.35071 -185.35071 -10.563068 -6.0987404 -7.6416582 -17.948805 -185.35071 0 1432500 -185.35079 -185.35079 -0.79079617 -0.77105903 -1.0954345 -0.505895 -185.35079 0 1432600 -185.3508 -185.3508 -0.61735008 -0.6801357 -0.56096918 -0.61094536 -185.3508 0 1432700 -185.3508 -185.3508 -0.18092046 -0.47103977 -0.2323118 0.16059017 -185.3508 0 1432800 -185.3508 -185.3508 -0.04902953 -0.061935196 -0.17971183 0.094558437 -185.3508 0 1432900 -185.3508 -185.3508 0.0011176636 0.0072205561 -0.0013873271 -0.0024802383 -185.3508 0 1432943 -185.3508 -185.3508 -0.0028748506 -0.0028843639 -0.0046406822 -0.0010995056 -185.3508 0 Loop time of 8.26106 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.349934071 -185.350801617 -185.350801617 Force two-norm initial, final = 0.351561 2.77155e-05 Force max component initial, final = 0.294706 1.93672e-05 Final line search alpha, max atom move = 1 1.93672e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7069 | 6.7069 | 6.7069 | 0.0 | 81.19 Neigh | 0.70914 | 0.70914 | 0.70914 | 0.0 | 8.58 Comm | 0.33769 | 0.33769 | 0.33769 | 0.0 | 4.09 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.01 Other | | 0.5059 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 185 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 : 1432943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432943 -185.39329 -185.39329 -16.689608 45.650096 -18.699951 -77.018968 -185.39329 0 1433000 -185.39426 -185.39426 -0.85117806 -2.5086754 -0.076084907 0.031226177 -185.39426 0 1433100 -185.39431 -185.39431 -0.2344327 -1.0181957 0.24439099 0.070506607 -185.39431 0 1433200 -185.39431 -185.39431 -0.24242197 -0.4451215 -0.24651646 -0.035627943 -185.39431 0 1433300 -185.39431 -185.39431 0.006838555 0.0022130494 0.018087976 0.00021463919 -185.39431 0 1433400 -185.39431 -185.39431 -0.017491347 0.0028010402 -0.024073558 -0.031201522 -185.39431 0 1433500 -185.39431 -185.39431 0.020615637 0.019147579 0.037070546 0.0056287867 -185.39431 0 1433600 -185.39431 -185.39431 -0.0044008506 0.0017702898 -0.00045167279 -0.014521169 -185.39431 0 1433700 -185.39431 -185.39431 0.0037288045 0.0023505986 0.010474942 -0.0016391274 -185.39431 0 1433800 -185.39431 -185.39431 -0.00076539781 -0.00078954519 -0.0011055031 -0.00040114515 -185.39431 0 1433891 -185.39431 -185.39431 -0.0016792213 -0.0005335551 -0.0024553529 -0.0020487559 -185.39431 0 Loop time of 12.5786 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 = -185.393289878 -185.394311986 -185.394311986 Force two-norm initial, final = 0.386426 1.38094e-05 Force max component initial, final = 0.321387 1.02452e-05 Final line search alpha, max atom move = 1 1.02452e-05 Iterations, force evaluations = 948 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 87.13 Neigh | 0.58079 | 0.58079 | 0.58079 | 0.0 | 4.62 Comm | 0.2512 | 0.2512 | 0.2512 | 0.0 | 2.00 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0019937 | 0.0019937 | 0.0019937 | 0.0 | 0.02 Other | | 0.7848 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 140 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433891 -185.43708 -185.43708 -16.565902 52.016845 -20.167663 -81.546888 -185.43708 0 1433900 -185.43777 -185.43777 -14.641486 -14.640286 -16.209001 -13.075171 -185.43777 0 1434000 -185.43813 -185.43813 -1.5310079 -2.2097275 -2.1795833 -0.20371279 -185.43813 0 1434100 -185.43815 -185.43815 -0.92311439 -1.8139418 -1.8230689 0.86766754 -185.43815 0 1434200 -185.43815 -185.43815 -0.47535064 -0.67098966 -0.61431107 -0.14075118 -185.43815 0 1434300 -185.43815 -185.43815 0.0030601886 -0.00061000718 -0.022021765 0.031812338 -185.43815 0 1434400 -185.43815 -185.43815 -0.012225787 -0.007441277 -0.015043804 -0.014192279 -185.43815 0 1434500 -185.43815 -185.43815 0.0065835535 0.0080606138 0.0031515003 0.0085385464 -185.43815 0 1434600 -185.43815 -185.43815 -7.0023616e-07 -5.3650704e-05 7.8589148e-05 -2.7039153e-05 -185.43815 0 1434667 -185.43815 -185.43815 -1.3735129e-08 -5.4161029e-08 -3.9734648e-08 5.2690291e-08 -185.43815 0 Loop time of 11.3174 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.43708464 -185.438153579 -185.438153579 Force two-norm initial, final = 0.416689 6.88075e-09 Force max component initial, final = 0.340213 1.67478e-09 Final line search alpha, max atom move = 0.5 8.37391e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7283 | 8.7283 | 8.7283 | 0.0 | 77.12 Neigh | 1.4005 | 1.4005 | 1.4005 | 0.0 | 12.37 Comm | 0.48367 | 0.48367 | 0.48367 | 0.0 | 4.27 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.042459 | 0.042459 | 0.042459 | 0.0 | 0.38 Other | | 0.6622 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 322 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434667 -185.47772 -185.47772 -15.233256 49.074816 -23.282728 -71.491856 -185.47772 0 1434700 -185.47851 -185.47851 3.6505389 3.3488271 7.6004478 0.0023417553 -185.47851 0 1434800 -185.47864 -185.47864 0.76515718 1.8223386 -2.4324199 2.9055527 -185.47864 0 1434900 -185.47867 -185.47867 -1.6591344 -1.1351072 -0.82920487 -3.0130911 -185.47867 0 1435000 -185.4787 -185.4787 -1.5193702 -0.9768761 -0.98859824 -2.5926362 -185.4787 0 1435100 -185.4787 -185.4787 0.023021755 -0.33334792 0.13109599 0.2713172 -185.4787 0 1435200 -185.4787 -185.4787 -0.0014756186 0.040501869 -0.032977395 -0.01195133 -185.4787 0 1435300 -185.4787 -185.4787 0.0080652888 0.031506966 0.01943745 -0.026748549 -185.4787 0 1435400 -185.4787 -185.4787 -0.0038270537 -0.0027258419 -0.0018301658 -0.0069251533 -185.4787 0 1435500 -185.4787 -185.4787 -0.0091734999 -0.013093854 -0.0031499495 -0.011276696 -185.4787 0 1435536 -185.4787 -185.4787 -1.4121462e-05 -1.435209e-05 4.8492839e-05 -7.6505135e-05 -185.4787 0 Loop time of 13.0193 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 = -185.477718704 -185.478704095 -185.478704095 Force two-norm initial, final = 0.378887 7.14465e-07 Force max component initial, final = 0.298216 3.19173e-07 Final line search alpha, max atom move = 1 3.19173e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6883 | 9.6883 | 9.6883 | 0.0 | 74.41 Neigh | 2.2258 | 2.2258 | 2.2258 | 0.0 | 17.10 Comm | 0.41404 | 0.41404 | 0.41404 | 0.0 | 3.18 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 0.01 Other | | 0.689 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22501 ave 22501 max 22501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22501 Ave neighs/atom = 193.974 Neighbor list builds = 429 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435536 -185.51209 -185.51209 -11.086155 44.188122 -21.959208 -55.48738 -185.51209 0 1435600 -185.51269 -185.51269 4.5247677 1.6836742 8.7444704 3.1461587 -185.51269 0 1435700 -185.51274 -185.51274 0.43616055 0.61883052 0.3288442 0.36080694 -185.51274 0 1435800 -185.51274 -185.51274 0.31243753 0.18143608 0.24473317 0.51114335 -185.51274 0 1435900 -185.51274 -185.51274 -0.0064237867 -0.02555669 0.19460672 -0.18832139 -185.51274 0 1436000 -185.51274 -185.51274 0.00083684598 0.0075923458 -0.0095985396 0.0045167317 -185.51274 0 1436043 -185.51274 -185.51274 -0.0054786148 -0.010651544 0.0014575273 -0.0072418274 -185.51274 0 Loop time of 7.07934 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.512091739 -185.512744627 -185.512744627 Force two-norm initial, final = 0.313442 5.41017e-05 Force max component initial, final = 0.23141 4.44038e-05 Final line search alpha, max atom move = 1 4.44038e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4596 | 5.4596 | 5.4596 | 0.0 | 77.12 Neigh | 0.74983 | 0.74983 | 0.74983 | 0.0 | 10.59 Comm | 0.36737 | 0.36737 | 0.36737 | 0.0 | 5.19 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.01 Other | | 0.5013 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 149 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 : 1436043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436043 -185.53605 -185.53605 -5.6509208 37.705175 -13.332708 -41.325229 -185.53605 0 1436100 -185.53637 -185.53637 4.7365664 5.8155649 7.3109594 1.0831748 -185.53637 0 1436200 -185.53641 -185.53641 -0.93502514 -1.4316775 -1.4679104 0.094512393 -185.53641 0 1436300 -185.53643 -185.53643 0.61773261 1.530731 0.9216499 -0.59918311 -185.53643 0 1436400 -185.53644 -185.53644 -0.92246276 -1.4047695 -0.82693348 -0.53568532 -185.53644 0 1436500 -185.53644 -185.53644 -0.1977513 -0.12970597 -0.31179874 -0.15174919 -185.53644 0 1436600 -185.53644 -185.53644 -0.07029729 0.039401565 -0.12564471 -0.12464872 -185.53644 0 1436700 -185.53644 -185.53644 -0.12705022 -0.040550606 -0.30044261 -0.04015746 -185.53644 0 1436800 -185.53644 -185.53644 0.00037592661 0.015373906 -0.0067444749 -0.007501651 -185.53644 0 1436900 -185.53644 -185.53644 0.00012031634 9.1133916e-05 0.00013275892 0.00013705619 -185.53644 0 1437000 -185.53644 -185.53644 -1.1332361e-07 2.5553184e-07 -1.4840661e-09 -5.940186e-07 -185.53644 0 1437022 -185.53644 -185.53644 -2.1732426e-05 -1.2218102e-05 -2.2487681e-05 -3.0491494e-05 -185.53644 0 Loop time of 13.7624 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 = -185.536051137 -185.536436706 -185.536436706 Force two-norm initial, final = 0.242222 1.66184e-07 Force max component initial, final = 0.172326 1.27165e-07 Final line search alpha, max atom move = 1 1.27165e-07 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.48 | 11.48 | 11.48 | 0.0 | 83.42 Neigh | 1.1112 | 1.1112 | 1.1112 | 0.0 | 8.07 Comm | 0.32482 | 0.32482 | 0.32482 | 0.0 | 2.36 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0020313 | 0.0020313 | 0.0020313 | 0.0 | 0.01 Other | | 0.8439 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 294 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437022 -185.54674 -185.54674 -1.3717861 26.951072 -12.818855 -18.247575 -185.54674 0 1437100 -185.54681 -185.54681 0.043463135 -0.15482712 -1.3519347 1.6371513 -185.54681 0 1437200 -185.54681 -185.54681 -0.21301138 -0.2390642 -0.17856666 -0.22140328 -185.54681 0 1437300 -185.54682 -185.54682 0.21644685 0.26682408 0.12784796 0.25466851 -185.54682 0 1437400 -185.54682 -185.54682 -0.025752624 0.11968543 -0.31569931 0.118756 -185.54682 0 1437500 -185.54682 -185.54682 0.018577667 0.076070127 -0.031379534 0.011042409 -185.54682 0 1437600 -185.54682 -185.54682 1.0430705e-05 1.7278516e-05 3.7915098e-06 1.0222089e-05 -185.54682 0 1437700 -185.54682 -185.54682 1.1605811e-06 1.1328195e-06 -1.3781919e-05 1.6130843e-05 -185.54682 0 1437800 -185.54682 -185.54682 -2.119074e-07 -9.2362924e-08 -2.7663768e-07 -2.6672161e-07 -185.54682 0 1437900 -185.54682 -185.54682 -1.1338268e-08 -2.3381206e-08 1.3775704e-09 -1.2011169e-08 -185.54682 0 1437981 -185.54682 -185.54682 1.6422973e-10 5.6984418e-10 2.3715547e-10 -3.1431046e-10 -185.54682 0 Loop time of 12.2375 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.546739814 -185.546815709 -185.546815709 Force two-norm initial, final = 0.146662 3.07296e-12 Force max component initial, final = 0.11238 2.37568e-12 Final line search alpha, max atom move = 1 2.37568e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.018 | 11.018 | 11.018 | 0.0 | 90.03 Neigh | 0.20731 | 0.20731 | 0.20731 | 0.0 | 1.69 Comm | 0.25309 | 0.25309 | 0.25309 | 0.0 | 2.07 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.022322 | 0.022322 | 0.022322 | 0.0 | 0.18 Other | | 0.7366 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1437981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437981 -185.54165 -185.54165 7.8801604 9.8801662 -8.1027581 21.863073 -185.54165 0 1438000 -185.54168 -185.54168 -0.83640667 -0.91495396 -1.0171758 -0.57709024 -185.54168 0 1438100 -185.54168 -185.54168 -0.74682151 -0.26500733 -0.88532823 -1.090129 -185.54168 0 1438200 -185.54169 -185.54169 -0.95556513 -1.1149987 -0.95259323 -0.7991035 -185.54169 0 1438300 -185.54169 -185.54169 0.039214043 -0.12907964 -0.241348 0.48806977 -185.54169 0 1438400 -185.54169 -185.54169 -0.37510949 0.092756492 -0.26086523 -0.95721974 -185.54169 0 1438500 -185.54169 -185.54169 -0.0059334968 0.012065997 -0.0030064787 -0.026860009 -185.54169 0 1438600 -185.54169 -185.54169 0.00082216026 0.0020419048 0.0014706913 -0.0010461153 -185.54169 0 1438657 -185.54169 -185.54169 -0.0039342625 -0.0068228971 -0.0040901191 -0.00088977141 -185.54169 0 Loop time of 8.52486 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.541646137 -185.541690707 -185.541690707 Force two-norm initial, final = 0.106063 3.34928e-05 Force max component initial, final = 0.0911628 2.84503e-05 Final line search alpha, max atom move = 1 2.84503e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5366 | 7.5366 | 7.5366 | 0.0 | 88.41 Neigh | 0.069065 | 0.069065 | 0.069065 | 0.0 | 0.81 Comm | 0.27738 | 0.27738 | 0.27738 | 0.0 | 3.25 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.02 Other | | 0.6402 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 1438657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438657 -185.5207 -185.5207 7.0818251 -6.7264835 -7.3717523 35.343711 -185.5207 0 1438700 -185.52092 -185.52092 -1.8458786 -1.6178682 -2.2037662 -1.7160015 -185.52092 0 1438800 -185.52093 -185.52093 -0.0056241596 0.034905779 0.071331881 -0.12311014 -185.52093 0 1438900 -185.52093 -185.52093 0.0002798714 -0.072051024 0.25018582 -0.17729518 -185.52093 0 1439000 -185.52093 -185.52093 -0.0081944482 0.03242602 -0.027543743 -0.029465621 -185.52093 0 1439100 -185.52093 -185.52093 -1.4299153e-05 0.00028934312 -0.00027130097 -6.0939609e-05 -185.52093 0 1439181 -185.52093 -185.52093 1.9117935e-06 4.9689816e-06 5.9963954e-06 -5.2299966e-06 -185.52093 0 Loop time of 6.95244 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.520703156 -185.520932549 -185.520932549 Force two-norm initial, final = 0.156023 4.5466e-08 Force max component initial, final = 0.147383 2.50071e-08 Final line search alpha, max atom move = 1 2.50071e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0857 | 6.0857 | 6.0857 | 0.0 | 87.53 Neigh | 0.23879 | 0.23879 | 0.23879 | 0.0 | 3.43 Comm | 0.23321 | 0.23321 | 0.23321 | 0.0 | 3.35 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.02 Other | | 0.3935 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 84 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 : 1439181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439181 -185.48552 -185.48552 15.996987 -15.815126 -1.0798635 64.88595 -185.48552 0 1439200 -185.48611 -185.48611 -1.9551967 6.4103538 9.3287975 -21.604741 -185.48611 0 1439300 -185.48618 -185.48618 1.2125685 2.1555862 2.1258637 -0.64374438 -185.48618 0 1439400 -185.4862 -185.4862 1.7171269 2.2521014 2.562605 0.33667429 -185.4862 0 1439500 -185.48621 -185.48621 -0.38065172 0.22713062 0.13481557 -1.5039014 -185.48621 0 1439600 -185.48621 -185.48621 -0.060872561 -0.18201602 -0.012866277 0.01226461 -185.48621 0 1439700 -185.48621 -185.48621 -0.025546676 -0.034966398 0.0022792484 -0.043952879 -185.48621 0 1439800 -185.48621 -185.48621 -0.017564884 -0.013823396 -0.03012537 -0.0087458874 -185.48621 0 1439900 -185.48621 -185.48621 -0.00018005564 -1.0761286e-05 -0.00063395582 0.00010455019 -185.48621 0 1440000 -185.48621 -185.48621 0.00032757931 -0.00045024335 0.0004224574 0.0010105239 -185.48621 0 1440100 -185.48621 -185.48621 2.1264369e-05 -9.486023e-05 0.0001504234 8.2299342e-06 -185.48621 0 1440200 -185.48621 -185.48621 3.5742817e-07 -2.1596672e-06 -2.2344615e-07 3.4553979e-06 -185.48621 0 1440300 -185.48621 -185.48621 3.1224575e-07 3.2055541e-07 5.6481582e-07 5.1366002e-08 -185.48621 0 1440400 -185.48621 -185.48621 -4.3408474e-09 2.4516693e-08 -2.7972876e-08 -9.5663589e-09 -185.48621 0 1440419 -185.48621 -185.48621 6.0579329e-10 -1.5746224e-09 -6.911372e-10 4.0831395e-09 -185.48621 0 Loop time of 17.1096 on 1 procs for 1238 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.485518761 -185.486208108 -185.486208108 Force two-norm initial, final = 0.283142 3.4601e-11 Force max component initial, final = 0.270591 1.70259e-11 Final line search alpha, max atom move = 1 1.70259e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.977 | 13.977 | 13.977 | 0.0 | 81.69 Neigh | 1.6295 | 1.6295 | 1.6295 | 0.0 | 9.52 Comm | 0.4593 | 0.4593 | 0.4593 | 0.0 | 2.68 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.0025961 | 0.0025961 | 0.0025961 | 0.0 | 0.02 Other | | 1.041 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 340 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440419 -185.43938 -185.43938 19.865315 -28.458149 2.5105864 85.543509 -185.43938 0 1440500 -185.44051 -185.44051 0.18780476 0.90170228 -0.1898759 -0.14841211 -185.44051 0 1440600 -185.44054 -185.44054 0.13813139 -0.29612114 -0.40824362 1.1187589 -185.44054 0 1440700 -185.44055 -185.44055 0.050240495 -0.032220871 -0.028680652 0.21162301 -185.44055 0 1440800 -185.44055 -185.44055 0.0036060896 0.018985569 -0.021086391 0.01291909 -185.44055 0 1440830 -185.44055 -185.44055 0.0086896357 0.01054929 0.0039878554 0.011531761 -185.44055 0 Loop time of 5.73167 on 1 procs for 411 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 = -185.439381608 -185.440545878 -185.440545878 Force two-norm initial, final = 0.382047 6.98611e-05 Force max component initial, final = 0.356789 4.80901e-05 Final line search alpha, max atom move = 1 4.80901e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0852 | 5.0852 | 5.0852 | 0.0 | 88.72 Neigh | 0.27976 | 0.27976 | 0.27976 | 0.0 | 4.88 Comm | 0.11919 | 0.11919 | 0.11919 | 0.0 | 2.08 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.02 Other | | 0.2465 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 1440830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440830 -185.38601 -185.38601 12.435821 -49.694818 -4.1515527 91.153834 -185.38601 0 1440900 -185.38737 -185.38737 0.77911156 -0.81567798 1.1686487 1.9843639 -185.38737 0 1441000 -185.38743 -185.38743 -0.67317404 -0.66960502 -0.87650563 -0.47341147 -185.38743 0 1441100 -185.38743 -185.38743 -0.03562753 -0.038057746 -0.029718054 -0.03910679 -185.38743 0 1441200 -185.38743 -185.38743 0.086889021 0.082131641 0.093876648 0.084658774 -185.38743 0 1441300 -185.38743 -185.38743 3.6130673e-05 -0.00018253581 -0.00047998294 0.00077091077 -185.38743 0 1441400 -185.38743 -185.38743 -5.0553991e-07 -2.8843069e-05 -1.2784591e-05 4.011104e-05 -185.38743 0 1441500 -185.38743 -185.38743 2.9563112e-06 3.3752084e-05 -3.6697255e-05 1.1814104e-05 -185.38743 0 1441546 -185.38743 -185.38743 5.3207187e-08 -4.558128e-07 1.9302887e-07 4.2240549e-07 -185.38743 0 Loop time of 9.4941 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.386012318 -185.387432135 -185.387432135 Force two-norm initial, final = 0.439992 9.31883e-08 Force max component initial, final = 0.380257 2.64177e-08 Final line search alpha, max atom move = 0.5 1.32088e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4674 | 8.4674 | 8.4674 | 0.0 | 89.19 Neigh | 0.30033 | 0.30033 | 0.30033 | 0.0 | 3.16 Comm | 0.2243 | 0.2243 | 0.2243 | 0.0 | 2.36 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.02 Other | | 0.5003 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 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 : 1441546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441546 -185.32941 -185.32941 9.6363364 -63.03303 -2.5862467 94.528286 -185.32941 0 1441600 -185.33089 -185.33089 -1.3629702 -1.4367214 -0.9045004 -1.7476886 -185.33089 0 1441700 -185.33095 -185.33095 0.35029325 0.8115313 0.17158764 0.06776082 -185.33095 0 1441800 -185.33095 -185.33095 -0.034897541 -0.18164238 0.0071783165 0.06977144 -185.33095 0 1441900 -185.33095 -185.33095 -0.0034533991 -0.0060754185 -0.0051284663 0.00084368735 -185.33095 0 1442000 -185.33095 -185.33095 -0.00064129418 0.0043623897 -0.0010225999 -0.0052636723 -185.33095 0 1442100 -185.33095 -185.33095 -0.00020282038 -0.00062720022 0.00039814524 -0.00037940618 -185.33095 0 1442200 -185.33095 -185.33095 -3.2208412e-05 -1.5895549e-05 -4.0209619e-05 -4.0520069e-05 -185.33095 0 1442237 -185.33095 -185.33095 5.0743503e-07 -1.4355204e-07 5.3500291e-06 -3.684172e-06 -185.33095 0 Loop time of 9.11397 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.329407857 -185.330946557 -185.330946557 Force two-norm initial, final = 0.480892 3.02258e-08 Force max component initial, final = 0.394396 2.23222e-08 Final line search alpha, max atom move = 1 2.23222e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8896 | 7.8896 | 7.8896 | 0.0 | 86.57 Neigh | 0.33256 | 0.33256 | 0.33256 | 0.0 | 3.65 Comm | 0.30007 | 0.30007 | 0.30007 | 0.0 | 3.29 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.02 Other | | 0.5901 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 1442237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442237 -185.35979 -185.35979 -13.927968 -1.9896839 17.348833 -57.143052 -185.35979 0 1442300 -185.36024 -185.36024 -1.6592712 1.3569139 0.38269911 -6.7174265 -185.36024 0 1442400 -185.36027 -185.36027 0.22872172 -0.029269338 -0.082413229 0.79784772 -185.36027 0 1442500 -185.36027 -185.36027 0.056420115 0.69744301 -0.13695522 -0.39122744 -185.36027 0 1442600 -185.36027 -185.36027 0.01479999 0.024445173 0.0033132893 0.016641507 -185.36027 0 1442700 -185.36028 -185.36028 0.00059343955 0.00063027405 0.00070586349 0.00044418112 -185.36028 0 1442800 -185.36028 -185.36028 0.0001257504 0.00028088527 -4.3861152e-05 0.00014022707 -185.36028 0 1442842 -185.36028 -185.36028 2.5680175e-07 1.0848362e-06 2.2713081e-06 -2.5857391e-06 -185.36028 0 Loop time of 8.53665 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.359789618 -185.360275058 -185.360275058 Force two-norm initial, final = 0.252874 1.57251e-08 Force max component initial, final = 0.238441 1.07903e-08 Final line search alpha, max atom move = 1 1.07903e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1439 | 7.1439 | 7.1439 | 0.0 | 83.69 Neigh | 0.63395 | 0.63395 | 0.63395 | 0.0 | 7.43 Comm | 0.29827 | 0.29827 | 0.29827 | 0.0 | 3.49 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.01 Other | | 0.459 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 195 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 : 1442842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442842 -185.30578 -185.30578 18.58568 -53.705739 14.602255 94.860524 -185.30578 0 1442900 -185.30716 -185.30716 1.5126715 -0.064457267 -0.18760234 4.7900741 -185.30716 0 1443000 -185.3072 -185.3072 2.562524 1.4910164 1.5504059 4.6461496 -185.3072 0 1443100 -185.30724 -185.30724 1.5673079 0.82957828 0.83658099 3.0357645 -185.30724 0 1443200 -185.30725 -185.30725 -0.27342507 -0.58690623 -0.575988 0.34261904 -185.30725 0 1443300 -185.30725 -185.30725 -0.073699246 -0.099471335 -0.05514372 -0.066482683 -185.30725 0 1443400 -185.30725 -185.30725 0.0037173052 -0.023194483 0.024578391 0.0097680074 -185.30725 0 1443500 -185.30725 -185.30725 0.010261339 0.022074892 0.0083789638 0.00033016073 -185.30725 0 1443600 -185.30725 -185.30725 0.00052787194 -0.0010059582 0.0021909301 0.0003986439 -185.30725 0 1443605 -185.30725 -185.30725 -0.0015751563 -0.00115031 -0.0016257015 -0.0019494575 -185.30725 0 Loop time of 11.9579 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 = -185.305784653 -185.307248486 -185.307248486 Force two-norm initial, final = 0.465386 1.42743e-05 Force max component initial, final = 0.395771 8.13209e-06 Final line search alpha, max atom move = 1 8.13209e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.504 | 8.504 | 8.504 | 0.0 | 71.12 Neigh | 2.1712 | 2.1712 | 2.1712 | 0.0 | 18.16 Comm | 0.56762 | 0.56762 | 0.56762 | 0.0 | 4.75 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.021961 | 0.021961 | 0.021961 | 0.0 | 0.18 Other | | 0.6928 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 488 Dangerous builds = 411 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443605 -185.25581 -185.25581 21.626317 -44.672918 14.253229 95.298639 -185.25581 0 1443700 -185.25721 -185.25721 -0.016132612 0.78811432 -0.23345913 -0.60305302 -185.25721 0 1443800 -185.25723 -185.25723 0.065787378 0.44479603 -0.67125961 0.42382571 -185.25723 0 1443900 -185.25723 -185.25723 -0.0071997143 -0.050114312 -0.044296105 0.072811274 -185.25723 0 1444000 -185.25723 -185.25723 -0.0069249268 -0.0064646695 -0.0080319746 -0.0062781363 -185.25723 0 1444100 -185.25723 -185.25723 -0.00016438597 -0.00027881501 -0.00026741072 5.3067808e-05 -185.25723 0 1444200 -185.25723 -185.25723 -5.0790523e-05 -8.449169e-06 -2.3196052e-05 -0.00012072635 -185.25723 0 1444300 -185.25723 -185.25723 -1.1042826e-06 -5.8619023e-07 1.3476732e-07 -2.8614248e-06 -185.25723 0 1444361 -185.25723 -185.25723 -5.9386139e-08 -2.2944437e-07 1.3101366e-07 -7.9727704e-08 -185.25723 0 Loop time of 10.0293 on 1 procs for 756 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 = -185.255809601 -185.257227745 -185.257227745 Force two-norm initial, final = 0.449481 1.21791e-09 Force max component initial, final = 0.397671 9.57929e-10 Final line search alpha, max atom move = 1 9.57929e-10 Iterations, force evaluations = 756 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3485 | 8.3485 | 8.3485 | 0.0 | 83.24 Neigh | 0.59413 | 0.59413 | 0.59413 | 0.0 | 5.92 Comm | 0.26791 | 0.26791 | 0.26791 | 0.0 | 2.67 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.22 Other | | 0.7965 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444361 -185.21146 -185.21146 11.68524 -52.863279 7.4746874 80.444311 -185.21146 0 1444400 -185.21247 -185.21247 0.072413776 -1.3033278 -2.0034816 3.5240507 -185.21247 0 1444500 -185.21254 -185.21254 -1.259105 -1.2639711 -1.8048676 -0.70847614 -185.21254 0 1444600 -185.21255 -185.21255 -0.073512193 0.11276352 0.019719054 -0.35301915 -185.21255 0 1444700 -185.21255 -185.21255 0.0053316869 0.012655516 0.08442096 -0.081081415 -185.21255 0 1444800 -185.21255 -185.21255 -0.025477825 -0.038630629 -0.0077921233 -0.030010723 -185.21255 0 1444897 -185.21255 -185.21255 -4.0373294e-06 2.0318036e-05 -4.4781597e-05 1.2351573e-05 -185.21255 0 Loop time of 7.36211 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.21146461 -185.212553157 -185.212553157 Force two-norm initial, final = 0.40824 6.94755e-07 Force max component initial, final = 0.335779 1.86934e-07 Final line search alpha, max atom move = 0.5 9.34669e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1496 | 6.1496 | 6.1496 | 0.0 | 83.53 Neigh | 0.4921 | 0.4921 | 0.4921 | 0.0 | 6.68 Comm | 0.24576 | 0.24576 | 0.24576 | 0.0 | 3.34 Output | 0.020638 | 0.020638 | 0.020638 | 0.0 | 0.28 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.01 Other | | 0.453 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444897 -185.1748 -185.1748 19.053319 -36.28464 8.3121693 85.132428 -185.1748 0 1444900 -185.17491 -185.17491 6.2378007 9.4806845 -19.121834 28.354552 -185.17491 0 1445000 -185.17563 -185.17563 -0.8457185 -1.6438545 -1.8297185 0.9364175 -185.17563 0 1445100 -185.17566 -185.17566 -0.9073861 -1.9162291 -1.6839215 0.87799229 -185.17566 0 1445200 -185.17567 -185.17567 -0.41363034 -0.782857 -0.90270301 0.44466899 -185.17567 0 1445300 -185.17567 -185.17567 -0.00096712849 0.050998218 0.10996469 -0.16386429 -185.17567 0 1445400 -185.17567 -185.17567 -0.11474543 -0.13611749 -0.21812926 0.010010463 -185.17567 0 1445500 -185.17567 -185.17567 0.060172938 0.029132785 0.060621238 0.09076479 -185.17567 0 1445600 -185.17567 -185.17567 -0.00224441 -0.0037016967 -0.0037819181 0.00075038469 -185.17567 0 1445700 -185.17567 -185.17567 0.03232985 0.047650859 0.049248838 8.9851002e-05 -185.17567 0 1445800 -185.17567 -185.17567 0.031279102 0.055300405 0.049616485 -0.011079586 -185.17567 0 1445900 -185.17567 -185.17567 0.015196573 0.031644042 0.03130907 -0.017363391 -185.17567 0 1446000 -185.17567 -185.17567 -0.017561157 -0.0041825013 -0.025353118 -0.023147851 -185.17567 0 1446100 -185.17567 -185.17567 7.1318136e-06 -0.00033951891 0.00017610194 0.00018481241 -185.17567 0 1446200 -185.17567 -185.17567 -9.4454072e-06 -1.2478195e-05 -1.793199e-05 2.0739634e-06 -185.17567 0 1446300 -185.17567 -185.17567 -4.0309238e-09 1.4543074e-08 -1.3132352e-07 1.0468767e-07 -185.17567 0 1446322 -185.17567 -185.17567 -2.1370135e-08 -2.9720747e-08 -1.4347392e-08 -2.0042265e-08 -185.17567 0 Loop time of 19.7211 on 1 procs for 1425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.174801596 -185.175670294 -185.175670294 Force two-norm initial, final = 0.391997 2.5267e-10 Force max component initial, final = 0.355418 1.24126e-10 Final line search alpha, max atom move = 1 1.24126e-10 Iterations, force evaluations = 1425 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.132 | 16.132 | 16.132 | 0.0 | 81.80 Neigh | 1.6869 | 1.6869 | 1.6869 | 0.0 | 8.55 Comm | 0.58261 | 0.58261 | 0.58261 | 0.0 | 2.95 Output | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.00 Modify | 0.0233 | 0.0233 | 0.0233 | 0.0 | 0.12 Other | | 1.296 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 373 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446322 -185.14698 -185.14698 7.8957473 -41.172268 6.1349397 58.724571 -185.14698 0 1446400 -185.14748 -185.14748 -5.6136207 -6.0219869 -8.151689 -2.6671862 -185.14748 0 1446500 -185.1475 -185.1475 -1.3630647 -1.644845 -1.48858 -0.95576924 -185.1475 0 1446600 -185.14751 -185.14751 0.03005683 0.012706937 0.089605919 -0.012142366 -185.14751 0 1446700 -185.14751 -185.14751 -0.011513057 -0.030796327 0.038093807 -0.041836651 -185.14751 0 1446800 -185.14751 -185.14751 0.0027045946 -0.033533126 0.0099214874 0.031725422 -185.14751 0 1446900 -185.14751 -185.14751 -1.2816539e-05 -6.7557063e-05 -5.221616e-05 8.1323606e-05 -185.14751 0 1447000 -185.14751 -185.14751 -3.5035757e-08 8.3365926e-09 -2.362858e-09 -1.1108101e-07 -185.14751 0 1447100 -185.14751 -185.14751 -2.5838224e-07 -2.2064893e-07 -2.8232655e-07 -2.7217124e-07 -185.14751 0 1447133 -185.14751 -185.14751 1.5377289e-09 8.0852109e-09 8.7185392e-10 -4.3438781e-09 -185.14751 0 Loop time of 11.0847 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 = -185.146983452 -185.147506092 -185.147506092 Force two-norm initial, final = 0.303313 4.12196e-11 Force max component initial, final = 0.245214 3.37733e-11 Final line search alpha, max atom move = 1 3.37733e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2054 | 9.2054 | 9.2054 | 0.0 | 83.05 Neigh | 0.90684 | 0.90684 | 0.90684 | 0.0 | 8.18 Comm | 0.39031 | 0.39031 | 0.39031 | 0.0 | 3.52 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0016601 | 0.0016601 | 0.0016601 | 0.0 | 0.01 Other | | 0.5802 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 192 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 : 1447133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447133 -185.12954 -185.12954 10.107667 -17.730022 4.7685988 43.284425 -185.12954 0 1447200 -185.12976 -185.12976 -0.23811828 0.80644714 0.11327778 -1.6340798 -185.12976 0 1447300 -185.12977 -185.12977 0.1392856 -0.017692923 0.26640179 0.16914793 -185.12977 0 1447400 -185.12978 -185.12978 0.50408922 0.50057735 0.14943135 0.86225896 -185.12978 0 1447500 -185.12978 -185.12978 -0.0035930556 0.04481321 -0.020154873 -0.035437504 -185.12978 0 1447600 -185.12978 -185.12978 0.12555738 0.1382209 0.1217861 0.11666514 -185.12978 0 1447700 -185.12978 -185.12978 -0.035652912 -0.16993673 0.026408123 0.036569872 -185.12978 0 1447800 -185.12978 -185.12978 -0.011108676 0.012959205 -0.010116591 -0.03616864 -185.12978 0 1447900 -185.12978 -185.12978 0.010887048 -0.064274082 0.024813488 0.072121738 -185.12978 0 1448000 -185.12978 -185.12978 -0.0086307138 -0.046557659 0.02485388 -0.0041883621 -185.12978 0 1448100 -185.12978 -185.12978 0.00024702637 -0.00081230898 0.0039936937 -0.0024403056 -185.12978 0 1448200 -185.12978 -185.12978 0.0014740634 0.0011495666 0.0017811159 0.0014915076 -185.12978 0 1448300 -185.12978 -185.12978 1.9552614e-06 1.8495313e-06 2.0230814e-06 1.9931716e-06 -185.12978 0 1448400 -185.12978 -185.12978 1.556429e-09 -4.8505709e-09 3.7844966e-09 5.7353613e-09 -185.12978 0 1448500 -185.12978 -185.12978 -3.150434e-10 -3.8459183e-09 4.7211265e-09 -1.8203385e-09 -185.12978 0 1448526 -185.12978 -185.12978 -4.1258452e-10 -6.0722451e-10 -7.3835268e-10 1.0782363e-10 -185.12978 0 Loop time of 17.925 on 1 procs for 1393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.129544384 -185.129778878 -185.129778878 Force two-norm initial, final = 0.198313 5.13966e-12 Force max component initial, final = 0.18077 3.08389e-12 Final line search alpha, max atom move = 1 3.08389e-12 Iterations, force evaluations = 1393 2786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.868 | 15.868 | 15.868 | 0.0 | 88.53 Neigh | 0.37465 | 0.37465 | 0.37465 | 0.0 | 2.09 Comm | 0.31732 | 0.31732 | 0.31732 | 0.0 | 1.77 Output | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.00 Modify | 0.01915 | 0.01915 | 0.01915 | 0.0 | 0.11 Other | | 1.345 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 106 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448526 -185.12219 -185.12219 12.631366 6.800593 6.6692726 24.424232 -185.12219 0 1448600 -185.12225 -185.12225 0.0041049681 -0.89872787 0.3271631 0.58387967 -185.12225 0 1448700 -185.12226 -185.12226 -0.064666908 -0.061832111 -0.0081381192 -0.12403049 -185.12226 0 1448800 -185.12226 -185.12226 0.11040005 0.086341542 0.13879398 0.10606464 -185.12226 0 1448900 -185.12226 -185.12226 -0.052705413 -0.065827258 -0.028249668 -0.064039313 -185.12226 0 1448974 -185.12226 -185.12226 -0.00049455079 -0.0024386557 0.00069612541 0.0002588779 -185.12226 0 Loop time of 5.87002 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.122189646 -185.122257534 -185.122257534 Force two-norm initial, final = 0.110478 1.26468e-05 Force max component initial, final = 0.102018 1.01869e-05 Final line search alpha, max atom move = 1 1.01869e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9655 | 4.9655 | 4.9655 | 0.0 | 84.59 Neigh | 0.11797 | 0.11797 | 0.11797 | 0.0 | 2.01 Comm | 0.24759 | 0.24759 | 0.24759 | 0.0 | 4.22 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.02 Other | | 0.5379 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 52 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 : 1448974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448974 -185.1255 -185.1255 0.66296375 -0.62200788 3.5569808 -0.94608171 -185.1255 0 1449000 -185.12551 -185.12551 1.8423637 2.8763816 1.4593679 1.1913415 -185.12551 0 1449100 -185.12551 -185.12551 0.026333831 0.019884075 0.050496685 0.0086207323 -185.12551 0 1449200 -185.12551 -185.12551 -0.00048474025 -0.0026886887 0.00081801949 0.00041644842 -185.12551 0 1449269 -185.12551 -185.12551 -4.3158158e-05 -0.00096093412 0.00066073334 0.00017072631 -185.12551 0 Loop time of 3.7879 on 1 procs for 295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.12549755 -185.125510759 -185.125510759 Force two-norm initial, final = 0.0169462 7.29668e-06 Force max component initial, final = 0.0148589 4.01426e-06 Final line search alpha, max atom move = 1 4.01426e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3314 | 3.3314 | 3.3314 | 0.0 | 87.95 Neigh | 0.076356 | 0.076356 | 0.076356 | 0.0 | 2.02 Comm | 0.15555 | 0.15555 | 0.15555 | 0.0 | 4.11 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.02 Other | | 0.2239 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449269 -185.13895 -185.13895 -2.8591429 13.24339 -2.6655117 -19.155307 -185.13895 0 1449300 -185.13902 -185.13902 -1.3528807 0.80705049 -2.3765488 -2.4891439 -185.13902 0 1449400 -185.13903 -185.13903 0.43171613 0.27472268 0.31217339 0.70825231 -185.13903 0 1449500 -185.13903 -185.13903 -0.0063591372 -0.054200811 -0.04004473 0.07516813 -185.13903 0 1449600 -185.13903 -185.13903 0.0045211425 -0.0076985988 0.0079857951 0.013276231 -185.13903 0 1449700 -185.13903 -185.13903 0.00061152999 0.0010674107 0.00028420303 0.00048297628 -185.13903 0 1449800 -185.13903 -185.13903 -9.0517126e-06 -1.2344465e-05 -7.0068107e-06 -7.8038618e-06 -185.13903 0 1449900 -185.13903 -185.13903 1.5556873e-06 1.4371675e-06 1.4651951e-06 1.7646992e-06 -185.13903 0 1450000 -185.13903 -185.13903 -4.6442606e-08 6.4734538e-09 -9.5442916e-08 -5.0358356e-08 -185.13903 0 1450100 -185.13903 -185.13903 -4.9518727e-08 -4.6049054e-08 -9.1270758e-08 -1.1236368e-08 -185.13903 0 1450200 -185.13903 -185.13903 -1.1178909e-09 -6.1619971e-10 -4.7154493e-09 1.9779764e-09 -185.13903 0 1450262 -185.13903 -185.13903 -2.9419815e-10 -1.4469739e-11 -9.7513829e-11 -7.7061089e-10 -185.13903 0 Loop time of 12.651 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.138946728 -185.139028219 -185.139028219 Force two-norm initial, final = 0.0997803 4.60552e-12 Force max component initial, final = 0.0800196 3.21925e-12 Final line search alpha, max atom move = 1 3.21925e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.315 | 11.315 | 11.315 | 0.0 | 89.44 Neigh | 0.10471 | 0.10471 | 0.10471 | 0.0 | 0.83 Comm | 0.33632 | 0.33632 | 0.33632 | 0.0 | 2.66 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 0.02 Other | | 0.8922 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450262 -185.16198 -185.16198 2.0192162 36.896445 -4.1283601 -26.710437 -185.16198 0 1450300 -185.16218 -185.16218 -0.58120462 -0.17908869 -0.58903944 -0.97548575 -185.16218 0 1450400 -185.16219 -185.16219 -0.014421603 0.0077336897 -0.044610178 -0.0063883218 -185.16219 0 1450500 -185.16219 -185.16219 -0.011659556 -0.01519296 0.027508903 -0.047294612 -185.16219 0 1450600 -185.16219 -185.16219 -0.074109265 0.0032871794 0.036392115 -0.26200709 -185.16219 0 1450700 -185.16219 -185.16219 -0.0015836112 -0.00046145513 0.0003957403 -0.0046851186 -185.16219 0 1450800 -185.16219 -185.16219 -3.1386226e-05 -0.00018824341 -9.8338615e-05 0.00019242335 -185.16219 0 1450801 -185.16219 -185.16219 7.3683678e-05 0.001415132 0.00082161472 -0.0020156957 -185.16219 0 Loop time of 6.98019 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 = -185.16198084 -185.162192859 -185.162192859 Force two-norm initial, final = 0.19353 1.14173e-05 Force max component initial, final = 0.154123 8.42077e-06 Final line search alpha, max atom move = 1 8.42077e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0418 | 6.0418 | 6.0418 | 0.0 | 86.56 Neigh | 0.24905 | 0.24905 | 0.24905 | 0.0 | 3.57 Comm | 0.23164 | 0.23164 | 0.23164 | 0.0 | 3.32 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.02 Other | | 0.4564 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450801 -185.19374 -185.19374 -13.059086 27.166244 -8.2098213 -58.133682 -185.19374 0 1450900 -185.19427 -185.19427 -5.2030461 -3.8875294 -3.5339179 -8.187691 -185.19427 0 1451000 -185.1943 -185.1943 2.1921785 3.3584826 1.2187254 1.9993276 -185.1943 0 1451100 -185.1943 -185.1943 -0.0015521494 0.0090205972 -0.014380678 0.00070363294 -185.1943 0 1451200 -185.1943 -185.1943 -0.0019290179 0.0048018649 -0.01816008 0.0075711619 -185.1943 0 1451300 -185.1943 -185.1943 -0.0043540141 -0.0043872551 -0.00092263834 -0.007752149 -185.1943 0 1451359 -185.1943 -185.1943 0.00041027667 0.00053737754 0.0002073226 0.00048612988 -185.1943 0 Loop time of 7.96318 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.193735344 -185.194297324 -185.194297324 Force two-norm initial, final = 0.27424 4.99683e-06 Force max component initial, final = 0.242836 2.24409e-06 Final line search alpha, max atom move = 1 2.24409e-06 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4771 | 6.4771 | 6.4771 | 0.0 | 81.34 Neigh | 0.85453 | 0.85453 | 0.85453 | 0.0 | 10.73 Comm | 0.16514 | 0.16514 | 0.16514 | 0.0 | 2.07 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.01 Other | | 0.4651 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 193 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 : 1451359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451359 -185.23367 -185.23367 -21.856579 33.689854 -11.943205 -87.316385 -185.23367 0 1451400 -185.23466 -185.23466 8.6558802 5.9155585 7.1360113 12.916071 -185.23466 0 1451500 -185.23475 -185.23475 -1.6406054 -3.0241719 -3.1787339 1.2810897 -185.23475 0 1451600 -185.2348 -185.2348 -0.96677756 -2.1757778 -1.8415192 1.1169643 -185.2348 0 1451700 -185.2348 -185.2348 -0.32459965 -0.60968805 -0.70947517 0.34536425 -185.2348 0 1451800 -185.23481 -185.23481 -0.05142839 0.31195107 0.047631311 -0.51386756 -185.23481 0 1451900 -185.23481 -185.23481 0.33284276 0.29680014 0.13626064 0.5654675 -185.23481 0 1452000 -185.23481 -185.23481 -0.16365461 -0.14903231 -0.094281019 -0.24765049 -185.23481 0 1452100 -185.23481 -185.23481 0.087534615 0.37216271 0.16193737 -0.27149623 -185.23481 0 1452200 -185.23481 -185.23481 -0.13488156 0.098655718 -0.53037262 0.027072225 -185.23481 0 1452300 -185.23481 -185.23481 0.16030737 0.14444884 0.12664083 0.20983245 -185.23481 0 1452400 -185.23481 -185.23481 0.0053519412 -0.059834607 0.1467747 -0.070884265 -185.23481 0 1452500 -185.23481 -185.23481 0.0041334442 0.0075060506 0.0013118178 0.0035824643 -185.23481 0 1452600 -185.23481 -185.23481 0.01159889 0.011378612 0.01521924 0.008198819 -185.23481 0 1452635 -185.23481 -185.23481 -0.0028264015 -0.0021196745 -0.002965404 -0.0033941261 -185.23481 0 Loop time of 17.8447 on 1 procs for 1276 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.233670713 -185.234814701 -185.234814701 Force two-norm initial, final = 0.398504 2.94312e-05 Force max component initial, final = 0.364681 1.41767e-05 Final line search alpha, max atom move = 1 1.41767e-05 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.517 | 14.517 | 14.517 | 0.0 | 81.35 Neigh | 1.756 | 1.756 | 1.756 | 0.0 | 9.84 Comm | 0.44456 | 0.44456 | 0.44456 | 0.0 | 2.49 Output | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.00 Modify | 0.022998 | 0.022998 | 0.022998 | 0.0 | 0.13 Other | | 1.104 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 388 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452635 -185.28051 -185.28051 -23.986261 42.733728 -10.615447 -104.07707 -185.28051 0 1452700 -185.28194 -185.28194 -3.0523507 -3.1469681 -4.6962397 -1.3138442 -185.28194 0 1452800 -185.28199 -185.28199 1.0806259 0.32304263 0.39679204 2.5220431 -185.28199 0 1452900 -185.28202 -185.28202 0.9863797 -0.030817261 -0.041581695 3.0315381 -185.28202 0 1453000 -185.28202 -185.28202 0.41761501 0.78453524 0.89831456 -0.43000478 -185.28202 0 1453100 -185.28203 -185.28203 -0.062431735 -0.20664183 -0.38248912 0.40183575 -185.28203 0 1453200 -185.28203 -185.28203 0.002569554 0.0017694951 0.0015310539 0.004408113 -185.28203 0 1453300 -185.28203 -185.28203 -0.0021197962 -0.0095384422 -0.0027277985 0.005906852 -185.28203 0 1453348 -185.28203 -185.28203 -5.3671389e-05 -5.3189811e-05 -5.4548617e-05 -5.3275739e-05 -185.28203 0 Loop time of 11.3744 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.280511307 -185.282029455 -185.282029455 Force two-norm initial, final = 0.476784 7.99925e-07 Force max component initial, final = 0.434565 2.27723e-07 Final line search alpha, max atom move = 0.5 1.13862e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9164 | 7.9164 | 7.9164 | 0.0 | 69.60 Neigh | 2.3854 | 2.3854 | 2.3854 | 0.0 | 20.97 Comm | 0.34062 | 0.34062 | 0.34062 | 0.0 | 2.99 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0014703 | 0.0014703 | 0.0014703 | 0.0 | 0.01 Other | | 0.7302 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 489 Dangerous builds = 369 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453348 -185.33226 -185.33226 -25.534189 36.893924 -18.954226 -94.542267 -185.33226 0 1453400 -185.33359 -185.33359 10.08013 10.892433 8.25349 11.094466 -185.33359 0 1453500 -185.33367 -185.33367 -1.9128068 0.85687726 -0.33827315 -6.2570246 -185.33367 0 1453600 -185.33368 -185.33368 -0.057031113 -0.099652719 -0.029457031 -0.041983588 -185.33368 0 1453700 -185.33368 -185.33368 0.00048734609 -0.15544515 0.12812669 0.028780497 -185.33368 0 1453800 -185.33368 -185.33368 -0.0010594802 -0.00071872742 -0.0012381331 -0.0012215801 -185.33368 0 1453870 -185.33368 -185.33368 0.00012821853 0.00012772368 0.00019252841 6.4403492e-05 -185.33368 0 Loop time of 7.61057 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.332257272 -185.333684826 -185.333684826 Force two-norm initial, final = 0.437141 1.00869e-06 Force max component initial, final = 0.394631 8.0355e-07 Final line search alpha, max atom move = 1 8.0355e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0431 | 6.0431 | 6.0431 | 0.0 | 79.40 Neigh | 0.98406 | 0.98406 | 0.98406 | 0.0 | 12.93 Comm | 0.20882 | 0.20882 | 0.20882 | 0.0 | 2.74 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.01 Other | | 0.3733 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 216 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453870 -185.38483 -185.38483 -17.547801 49.253225 -8.8703384 -93.026289 -185.38483 0 1453900 -185.38609 -185.38609 0.65341296 0.56883498 -0.81495157 2.2063555 -185.38609 0 1454000 -185.38625 -185.38625 5.2736729 5.8650248 2.9687112 6.9872828 -185.38625 0 1454100 -185.38626 -185.38626 0.064544408 0.099112456 -0.0751972 0.16971797 -185.38626 0 1454200 -185.38626 -185.38626 -0.21845425 -0.35452807 0.11372735 -0.41456202 -185.38626 0 1454300 -185.38626 -185.38626 0.015639606 0.029901947 0.058446511 -0.041429639 -185.38626 0 1454400 -185.38626 -185.38626 -0.0007395103 -0.0043554549 0.0033670143 -0.0012300902 -185.38626 0 1454500 -185.38626 -185.38626 -0.0010660127 0.00087352335 -0.0022758031 -0.0017957585 -185.38626 0 1454600 -185.38626 -185.38626 5.8702525e-05 -0.00030960281 0.00046033418 2.53762e-05 -185.38626 0 1454700 -185.38626 -185.38626 -1.8109037e-07 1.8227401e-06 6.1348756e-07 -2.9794988e-06 -185.38626 0 1454742 -185.38626 -185.38626 9.3459442e-09 1.2678524e-07 -8.9151354e-08 -9.5960506e-09 -185.38626 0 Loop time of 11.7389 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.384827938 -185.386260172 -185.386260172 Force two-norm initial, final = 0.446818 6.62166e-10 Force max component initial, final = 0.388206 5.28835e-10 Final line search alpha, max atom move = 1 5.28835e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8014 | 9.8014 | 9.8014 | 0.0 | 83.50 Neigh | 0.69753 | 0.69753 | 0.69753 | 0.0 | 5.94 Comm | 0.28579 | 0.28579 | 0.28579 | 0.0 | 2.43 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.02 Other | | 0.952 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22457 ave 22457 max 22457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22457 Ave neighs/atom = 193.595 Neighbor list builds = 164 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 : 1454742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454742 -185.43501 -185.43501 -20.620798 46.558961 -6.5949741 -101.82638 -185.43501 0 1454800 -185.43641 -185.43641 1.2582314 -4.1555057 1.1311268 6.7990732 -185.43641 0 1454900 -185.43647 -185.43647 0.93415845 1.2030682 1.483567 0.11584021 -185.43647 0 1455000 -185.43649 -185.43649 0.8591915 1.5972373 1.5959685 -0.61563135 -185.43649 0 1455100 -185.43649 -185.43649 -0.060494998 0.075969795 -0.19277226 -0.064682528 -185.43649 0 1455200 -185.43649 -185.43649 0.035494826 0.14751807 -0.094001879 0.052968288 -185.43649 0 1455300 -185.43649 -185.43649 0.010091434 0.018599298 0.0032483868 0.0084266169 -185.43649 0 1455373 -185.43649 -185.43649 -0.00036567583 0.00036689972 -0.0011074316 -0.00035649558 -185.43649 0 Loop time of 9.56901 on 1 procs for 631 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 = -185.435013409 -185.436494576 -185.436494576 Force two-norm initial, final = 0.473251 6.73059e-06 Force max component initial, final = 0.424854 4.6201e-06 Final line search alpha, max atom move = 1 4.6201e-06 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5348 | 7.5348 | 7.5348 | 0.0 | 78.74 Neigh | 1.136 | 1.136 | 1.136 | 0.0 | 11.87 Comm | 0.28067 | 0.28067 | 0.28067 | 0.0 | 2.93 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.01 Other | | 0.616 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22473 ave 22473 max 22473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22473 Ave neighs/atom = 193.733 Neighbor list builds = 330 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455373 -185.4796 -185.4796 -18.62352 39.786602 -4.8647575 -90.792406 -185.4796 0 1455400 -185.48057 -185.48057 -6.6345343 -11.187138 -7.5126029 -1.2038619 -185.48057 0 1455500 -185.48073 -185.48073 1.6875764 2.726782 3.2784394 -0.94249218 -185.48073 0 1455600 -185.48077 -185.48077 -2.3839707 -3.4952439 -3.5555098 -0.10115822 -185.48077 0 1455700 -185.48078 -185.48078 0.082381672 0.036960168 -0.23769023 0.44787508 -185.48078 0 1455800 -185.48079 -185.48079 0.065844368 0.25609838 -0.23961001 0.18104473 -185.48079 0 1455900 -185.48079 -185.48079 -0.00010087295 0.00069317734 0.00025168904 -0.0012474852 -185.48079 0 1455932 -185.48079 -185.48079 -5.8743395e-05 0.00016446405 0.00030684839 -0.00064754263 -185.48079 0 Loop time of 8.57335 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 = -185.4796006 -185.480785947 -185.480785947 Force two-norm initial, final = 0.418671 4.84563e-06 Force max component initial, final = 0.378741 2.70175e-06 Final line search alpha, max atom move = 1 2.70175e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8071 | 6.8071 | 6.8071 | 0.0 | 79.40 Neigh | 1.1575 | 1.1575 | 1.1575 | 0.0 | 13.50 Comm | 0.22227 | 0.22227 | 0.22227 | 0.0 | 2.59 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.01 Other | | 0.385 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 304 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455932 -185.51444 -185.51444 -11.299588 29.445351 -3.2059641 -60.138152 -185.51444 0 1456000 -185.51503 -185.51503 -0.0048666819 1.9468214 -5.0923941 3.1309726 -185.51503 0 1456100 -185.51507 -185.51507 -0.34990212 -0.25468181 -0.60029547 -0.19472907 -185.51507 0 1456200 -185.51507 -185.51507 -0.13609937 -0.32198754 -0.026053333 -0.06025723 -185.51507 0 1456300 -185.51507 -185.51507 -0.010584128 -0.017403934 -0.025725141 0.01137669 -185.51507 0 1456400 -185.51507 -185.51507 0.0081123508 0.00062167437 0.009106628 0.01460875 -185.51507 0 1456472 -185.51507 -185.51507 0.00035289904 0.001651252 -0.0015847416 0.00099218671 -185.51507 0 Loop time of 7.37387 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.514441208 -185.515072287 -185.515072287 Force two-norm initial, final = 0.28368 1.19004e-05 Force max component initial, final = 0.250823 6.88486e-06 Final line search alpha, max atom move = 1 6.88486e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3702 | 6.3702 | 6.3702 | 0.0 | 86.39 Neigh | 0.3484 | 0.3484 | 0.3484 | 0.0 | 4.72 Comm | 0.11407 | 0.11407 | 0.11407 | 0.0 | 1.55 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.018549 | 0.018549 | 0.018549 | 0.0 | 0.25 Other | | 0.5224 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456472 -185.53561 -185.53561 -6.7721606 16.301955 0.43505855 -37.053495 -185.53561 0 1456500 -185.53583 -185.53583 2.4854072 5.259413 3.446088 -1.2492794 -185.53583 0 1456600 -185.53585 -185.53585 0.049543604 0.16572119 0.104122 -0.12121237 -185.53585 0 1456700 -185.53585 -185.53585 0.0016547943 -0.0032832903 -0.023338256 0.031585929 -185.53585 0 1456800 -185.53585 -185.53585 0.013184005 -0.17446374 0.069189252 0.1448265 -185.53585 0 1456900 -185.53585 -185.53585 -0.031220621 -0.041608572 -0.020319635 -0.031733656 -185.53585 0 1456957 -185.53585 -185.53585 -0.0034488745 -0.0039851116 -0.0040293425 -0.0023321693 -185.53585 0 Loop time of 6.47099 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.53560616 -185.535852136 -185.535852136 Force two-norm initial, final = 0.17148 3.43558e-05 Force max component initial, final = 0.154525 1.68031e-05 Final line search alpha, max atom move = 1 1.68031e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7018 | 5.7018 | 5.7018 | 0.0 | 88.11 Neigh | 0.24896 | 0.24896 | 0.24896 | 0.0 | 3.85 Comm | 0.16047 | 0.16047 | 0.16047 | 0.0 | 2.48 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.02 Other | | 0.3585 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 1456957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456957 -185.54112 -185.54112 -1.5885782 1.2764314 4.4832705 -10.525437 -185.54112 0 1457000 -185.54114 -185.54114 -0.047895775 0.4260049 -0.13955378 -0.43013845 -185.54114 0 1457100 -185.54115 -185.54115 -0.06503198 -0.18201816 -0.13745941 0.12438163 -185.54115 0 1457200 -185.54115 -185.54115 0.11806361 0.2358399 0.26381981 -0.14546887 -185.54115 0 1457300 -185.54115 -185.54115 -0.038725212 -0.0029929422 0.0030623998 -0.11624509 -185.54115 0 1457400 -185.54115 -185.54115 -0.048884292 -0.01470578 -0.12531141 -0.0066356844 -185.54115 0 1457500 -185.54115 -185.54115 -3.6324698e-05 -7.4086354e-05 -8.4923993e-05 5.0036253e-05 -185.54115 0 1457600 -185.54115 -185.54115 -0.00018595414 -0.00029693254 -0.00010697051 -0.00015395936 -185.54115 0 1457670 -185.54115 -185.54115 -1.170649e-07 3.3846673e-06 1.7811468e-05 -2.154733e-05 -185.54115 0 Loop time of 9.02889 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.541117913 -185.541146765 -185.541146765 Force two-norm initial, final = 0.0491086 1.17758e-07 Force max component initial, final = 0.0438918 8.98566e-08 Final line search alpha, max atom move = 1 8.98566e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9795 | 7.9795 | 7.9795 | 0.0 | 88.38 Neigh | 0.15099 | 0.15099 | 0.15099 | 0.0 | 1.67 Comm | 0.24229 | 0.24229 | 0.24229 | 0.0 | 2.68 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.02 Other | | 0.6544 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1457670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457670 -185.53088 -185.53088 7.6233602 -8.7195403 10.80601 20.783611 -185.53088 0 1457700 -185.53094 -185.53094 -2.0757694 1.9518175 -0.91035819 -7.2687674 -185.53094 0 1457800 -185.53096 -185.53096 0.32437599 0.50414781 1.1656929 -0.69671278 -185.53096 0 1457900 -185.53096 -185.53096 0.15987232 -0.047362551 0.079730893 0.44724863 -185.53096 0 1458000 -185.53096 -185.53096 0.19041853 0.14514125 0.24733074 0.1787836 -185.53096 0 1458100 -185.53096 -185.53096 0.0039826881 0.040929555 -0.024954767 -0.0040267237 -185.53096 0 1458200 -185.53096 -185.53096 0.00023889263 0.00074415609 0.00087263522 -0.00090011343 -185.53096 0 1458241 -185.53096 -185.53096 -4.5061427e-06 -0.00015909691 9.2518646e-05 5.3059837e-05 -185.53096 0 Loop time of 7.42517 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 = -185.530876236 -185.530960457 -185.530960457 Force two-norm initial, final = 0.105499 8.04066e-07 Force max component initial, final = 0.0866679 6.63531e-07 Final line search alpha, max atom move = 1 6.63531e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5074 | 6.5074 | 6.5074 | 0.0 | 87.64 Neigh | 0.1436 | 0.1436 | 0.1436 | 0.0 | 1.93 Comm | 0.23378 | 0.23378 | 0.23378 | 0.0 | 3.15 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.021566 | 0.021566 | 0.021566 | 0.0 | 0.29 Other | | 0.5186 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 1458241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458241 -185.50662 -185.50662 6.1128013 -29.866332 7.0889509 41.115784 -185.50662 0 1458300 -185.5069 -185.5069 0.8181039 0.52132359 0.45206254 1.4809256 -185.5069 0 1458400 -185.50692 -185.50692 0.19983671 0.18855233 0.18916579 0.221792 -185.50692 0 1458500 -185.50693 -185.50693 -0.025283345 -0.012866303 -0.041726207 -0.021257526 -185.50693 0 1458569 -185.50693 -185.50693 0.0028799873 -0.0011437269 -0.0040234405 0.013807129 -185.50693 0 Loop time of 4.82566 on 1 procs for 328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.506619218 -185.506926978 -185.506926978 Force two-norm initial, final = 0.216654 6.74032e-05 Force max component initial, final = 0.171465 5.75731e-05 Final line search alpha, max atom move = 1 5.75731e-05 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6075 | 3.6075 | 3.6075 | 0.0 | 74.76 Neigh | 0.63026 | 0.63026 | 0.63026 | 0.0 | 13.06 Comm | 0.14948 | 0.14948 | 0.14948 | 0.0 | 3.10 Output | 0.016465 | 0.016465 | 0.016465 | 0.0 | 0.34 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.01 Other | | 0.4212 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 140 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 : 1458569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458569 -185.47111 -185.47111 5.8139222 -47.288179 6.8623288 57.867616 -185.47111 0 1458600 -185.4717 -185.4717 7.3985984 6.1412884 17.703336 -1.6488288 -185.4717 0 1458700 -185.47175 -185.47175 -1.3607041 -2.7196443 -1.8087501 0.44628197 -185.47175 0 1458800 -185.47175 -185.47175 -0.24193168 -0.76978361 -0.42886287 0.47285143 -185.47175 0 1458900 -185.47175 -185.47175 -0.0092675879 0.0030740779 0.023760332 -0.054637174 -185.47175 0 1459000 -185.47175 -185.47175 0.0014516157 -0.0058610966 0.007750582 0.0024653618 -185.47175 0 1459100 -185.47175 -185.47175 0.020905791 0.021484708 -0.029424314 0.07065698 -185.47175 0 1459200 -185.47175 -185.47175 0.00089056066 0.0072369064 -0.0077689919 0.0032037675 -185.47175 0 1459300 -185.47175 -185.47175 0.00015110133 0.0015967727 -0.0014349378 0.00029146904 -185.47175 0 1459400 -185.47175 -185.47175 3.2783342e-06 1.507954e-05 -1.5148022e-05 9.9034842e-06 -185.47175 0 1459500 -185.47175 -185.47175 4.4221844e-09 3.9632688e-08 -1.4862459e-08 -1.1503675e-08 -185.47175 0 1459600 -185.47175 -185.47175 -8.2196923e-10 3.0990019e-10 1.0946025e-09 -3.8704104e-09 -185.47175 0 1459698 -185.47175 -185.47175 -5.0790836e-09 -4.8187655e-09 -2.6218053e-09 -7.7966799e-09 -185.47175 0 Loop time of 14.8941 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 = -185.471113996 -185.471752353 -185.471752353 Force two-norm initial, final = 0.316936 4.36491e-11 Force max component initial, final = 0.241338 3.25103e-11 Final line search alpha, max atom move = 1 3.25103e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.735 | 12.735 | 12.735 | 0.0 | 85.50 Neigh | 0.59056 | 0.59056 | 0.59056 | 0.0 | 3.97 Comm | 0.31769 | 0.31769 | 0.31769 | 0.0 | 2.13 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0022678 | 0.0022678 | 0.0022678 | 0.0 | 0.02 Other | | 1.249 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1459698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459698 -185.42756 -185.42756 10.772135 -56.45416 15.263209 73.507356 -185.42756 0 1459700 -185.42766 -185.42766 8.6606784 13.088524 9.0684888 3.825022 -185.42766 0 1459800 -185.42852 -185.42852 -2.7926672 -1.6151813 -4.0928201 -2.6700003 -185.42852 0 1459900 -185.42853 -185.42853 -0.078788162 -0.1398405 -0.0019269098 -0.094597072 -185.42853 0 1460000 -185.42853 -185.42853 -0.085312436 -0.11958973 -0.042032804 -0.09431477 -185.42853 0 1460100 -185.42853 -185.42853 0.0062681908 0.00018145287 0.019083923 -0.00046080337 -185.42853 0 1460200 -185.42853 -185.42853 -0.0051701804 0.013466906 -0.01809339 -0.010884057 -185.42853 0 1460300 -185.42853 -185.42853 -6.2730371e-06 1.1469327e-05 -6.7394311e-05 3.7105873e-05 -185.42853 0 1460317 -185.42853 -185.42853 7.5715048e-05 7.1251475e-05 0.0007177926 -0.00056189893 -185.42853 0 Loop time of 8.3287 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.427558959 -185.428526689 -185.428526689 Force two-norm initial, final = 0.396615 3.82172e-06 Force max component initial, final = 0.306582 2.9936e-06 Final line search alpha, max atom move = 1 2.9936e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1957 | 7.1957 | 7.1957 | 0.0 | 86.40 Neigh | 0.35325 | 0.35325 | 0.35325 | 0.0 | 4.24 Comm | 0.29697 | 0.29697 | 0.29697 | 0.0 | 3.57 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.02 Other | | 0.4813 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460317 -185.38029 -185.38029 20.310337 -57.207597 31.208122 86.930486 -185.38029 0 1460400 -185.38154 -185.38154 -0.75667714 0.58335503 0.35486022 -3.2082467 -185.38154 0 1460500 -185.38158 -185.38158 1.7806833 1.0354402 1.0190925 3.2875173 -185.38158 0 1460600 -185.3816 -185.3816 1.336932 1.0425604 0.77423862 2.1939969 -185.3816 0 1460700 -185.38161 -185.38161 0.041457986 -0.019875568 0.11327955 0.030969977 -185.38161 0 1460800 -185.38161 -185.38161 -0.012977426 -0.0039383649 -0.055352017 0.020358103 -185.38161 0 1460900 -185.38161 -185.38161 -0.0079899408 -0.013701232 0.0010445183 -0.011313109 -185.38161 0 1461000 -185.38161 -185.38161 0.070218461 0.051035433 0.064295282 0.095324667 -185.38161 0 1461100 -185.38161 -185.38161 0.0028990779 0.0034035238 0.0019056361 0.0033880738 -185.38161 0 1461200 -185.38161 -185.38161 -4.1236973e-05 -3.9871554e-05 -3.6617159e-05 -4.7222206e-05 -185.38161 0 1461300 -185.38161 -185.38161 5.4624404e-09 1.0078867e-06 -8.0018393e-07 -1.9131545e-07 -185.38161 0 1461400 -185.38161 -185.38161 2.2982653e-08 3.1311648e-08 4.4760586e-08 -7.124277e-09 -185.38161 0 1461442 -185.38161 -185.38161 -3.1657956e-09 -1.8457695e-08 -5.7582394e-09 1.4718548e-08 -185.38161 0 Loop time of 16.0043 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.380287987 -185.38160892 -185.38160892 Force two-norm initial, final = 0.458494 1.01702e-10 Force max component initial, final = 0.362604 7.70357e-11 Final line search alpha, max atom move = 1 7.70357e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.742 | 12.742 | 12.742 | 0.0 | 79.62 Neigh | 1.5218 | 1.5218 | 1.5218 | 0.0 | 9.51 Comm | 0.57436 | 0.57436 | 0.57436 | 0.0 | 3.59 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0023701 | 0.0023701 | 0.0023701 | 0.0 | 0.01 Other | | 1.163 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 372 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461442 -185.33336 -185.33336 14.316858 -56.330364 16.064655 83.216284 -185.33336 0 1461500 -185.33443 -185.33443 -3.1105156 -9.6462151 5.6302136 -5.3155452 -185.33443 0 1461600 -185.33448 -185.33448 -1.3404711 0.095722939 0.49313382 -4.6102701 -185.33448 0 1461700 -185.3345 -185.3345 -1.4532944 -0.63560202 0.26353859 -3.9878198 -185.3345 0 1461800 -185.33451 -185.33451 0.077911139 0.073257539 0.083479824 0.076996054 -185.33451 0 1461900 -185.33452 -185.33452 -0.15951199 -0.021969609 -0.21609008 -0.24047629 -185.33452 0 1462000 -185.33452 -185.33452 -0.035184868 -0.06450584 -0.029100448 -0.011948318 -185.33452 0 1462100 -185.33452 -185.33452 -0.0040465178 -0.0035847535 -0.0016588894 -0.0068959105 -185.33452 0 1462200 -185.33452 -185.33452 -0.0037290945 -0.00050034127 -0.0063286666 -0.0043582756 -185.33452 0 1462229 -185.33452 -185.33452 0.0057843305 0.00082229145 0.011301033 0.0052296673 -185.33452 0 Loop time of 12.0094 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.333358101 -185.334516519 -185.334516519 Force two-norm initial, final = 0.430093 5.22444e-05 Force max component initial, final = 0.3472 4.71509e-05 Final line search alpha, max atom move = 1 4.71509e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.041 | 9.041 | 9.041 | 0.0 | 75.28 Neigh | 1.907 | 1.907 | 1.907 | 0.0 | 15.88 Comm | 0.36393 | 0.36393 | 0.36393 | 0.0 | 3.03 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0016267 | 0.0016267 | 0.0016267 | 0.0 | 0.01 Other | | 0.6956 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 426 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462229 -185.28907 -185.28907 17.588674 -38.537209 8.079088 83.224145 -185.28907 0 1462300 -185.29013 -185.29013 5.9164712 2.0984555 5.8689972 9.781961 -185.29013 0 1462400 -185.29016 -185.29016 0.29768186 0.18125094 0.81259643 -0.10080179 -185.29016 0 1462500 -185.29017 -185.29017 0.0027105084 0.0066757046 0.010618514 -0.0091626934 -185.29017 0 1462600 -185.29017 -185.29017 0.002045675 -0.017176977 0.00044382362 0.022870178 -185.29017 0 1462656 -185.29017 -185.29017 -0.00062186457 -0.0014004436 -0.00035807931 -0.00010707076 -185.29017 0 Loop time of 5.94137 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 = -185.289068943 -185.29016729 -185.29016729 Force two-norm initial, final = 0.389714 7.34267e-06 Force max component initial, final = 0.347282 5.84627e-06 Final line search alpha, max atom move = 1 5.84627e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0041 | 5.0041 | 5.0041 | 0.0 | 84.22 Neigh | 0.40932 | 0.40932 | 0.40932 | 0.0 | 6.89 Comm | 0.16467 | 0.16467 | 0.16467 | 0.0 | 2.77 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.021248 | 0.021248 | 0.021248 | 0.0 | 0.36 Other | | 0.3419 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462656 -185.25045 -185.25045 5.5752182 -50.828276 3.2333885 64.320542 -185.25045 0 1462700 -185.25114 -185.25114 1.7956029 4.0688127 0.16028358 1.1577125 -185.25114 0 1462800 -185.25118 -185.25118 0.36283961 -4.3159223 -1.9956151 7.4000562 -185.25118 0 1462900 -185.2512 -185.2512 0.5054096 -0.018777476 -0.059163324 1.5941696 -185.2512 0 1463000 -185.25121 -185.25121 0.21200509 0.073280659 0.046999979 0.51573465 -185.25121 0 1463100 -185.25121 -185.25121 0.22106731 0.070339045 -0.74578851 1.3386514 -185.25121 0 1463200 -185.25121 -185.25121 0.0034775874 0.0052841398 0.006153553 -0.0010049305 -185.25121 0 1463292 -185.25121 -185.25121 0.0015231507 0.0017946488 0.0018264552 0.00094834814 -185.25121 0 Loop time of 9.85403 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.250450293 -185.25121028 -185.25121028 Force two-norm initial, final = 0.346864 1.46423e-05 Force max component initial, final = 0.268456 7.62342e-06 Final line search alpha, max atom move = 1 7.62342e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.264 | 7.264 | 7.264 | 0.0 | 73.72 Neigh | 1.7612 | 1.7612 | 1.7612 | 0.0 | 17.87 Comm | 0.3541 | 0.3541 | 0.3541 | 0.0 | 3.59 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.021739 | 0.021739 | 0.021739 | 0.0 | 0.22 Other | | 0.4527 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 372 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463292 -185.21926 -185.21926 2.9306828 -47.227659 1.1648646 54.854843 -185.21926 0 1463300 -185.21959 -185.21959 7.1899259 6.7414875 1.0064468 13.821843 -185.21959 0 1463400 -185.21979 -185.21979 1.3973635 2.7359768 1.3851316 0.070982185 -185.21979 0 1463500 -185.21981 -185.21981 -0.15198936 -0.045200627 0.059807044 -0.47057449 -185.21981 0 1463600 -185.21981 -185.21981 0.010889021 0.17010044 0.10585692 -0.24329029 -185.21981 0 1463700 -185.21981 -185.21981 0.0023271479 0.040895091 -0.013175755 -0.020737892 -185.21981 0 1463800 -185.21981 -185.21981 0.0068002537 -0.0069021146 -0.02205921 0.049362085 -185.21981 0 1463900 -185.21981 -185.21981 -0.0030253247 -0.011040341 0.013601851 -0.011637484 -185.21981 0 1464000 -185.21981 -185.21981 1.8932194e-05 -0.00087426698 0.00065459446 0.0002764691 -185.21981 0 1464100 -185.21981 -185.21981 -0.0004093046 -0.00043524409 -0.0007045833 -8.8086422e-05 -185.21981 0 1464171 -185.21981 -185.21981 -7.2229018e-05 -7.7457725e-05 -8.2669038e-05 -5.656029e-05 -185.21981 0 Loop time of 11.8776 on 1 procs for 879 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.219257712 -185.219813858 -185.219813858 Force two-norm initial, final = 0.305354 5.46234e-07 Force max component initial, final = 0.228972 3.45083e-07 Final line search alpha, max atom move = 1 3.45083e-07 Iterations, force evaluations = 879 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9104 | 9.9104 | 9.9104 | 0.0 | 83.44 Neigh | 0.81915 | 0.81915 | 0.81915 | 0.0 | 6.90 Comm | 0.34372 | 0.34372 | 0.34372 | 0.0 | 2.89 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.02 Other | | 0.8022 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 174 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 : 1464171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464171 -185.19747 -185.19747 5.5847785 -23.976998 -0.99997999 41.731314 -185.19747 0 1464200 -185.1977 -185.1977 -0.78625026 0.87007318 -6.7504637 3.5216397 -185.1977 0 1464300 -185.19772 -185.19772 -0.044540999 -0.019458203 0.15319842 -0.26736322 -185.19772 0 1464400 -185.19773 -185.19773 0.14375234 0.21214836 0.24373757 -0.024628893 -185.19773 0 1464500 -185.19773 -185.19773 -0.12572175 -0.09119814 -0.19885399 -0.087113129 -185.19773 0 1464600 -185.19773 -185.19773 0.00079066915 0.000175377 0.003066972 -0.00087034156 -185.19773 0 1464700 -185.19773 -185.19773 2.5063621e-05 5.5773131e-05 0.00012226562 -0.00010284789 -185.19773 0 1464800 -185.19773 -185.19773 4.3105917e-05 5.7246697e-05 3.549213e-05 3.6578925e-05 -185.19773 0 1464900 -185.19773 -185.19773 -1.7948893e-06 -6.6449213e-06 -5.3256998e-06 6.5859531e-06 -185.19773 0 1464930 -185.19773 -185.19773 -7.4008042e-08 -2.3512019e-07 -2.3155084e-07 2.446469e-07 -185.19773 0 Loop time of 9.8056 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.197465701 -185.197726071 -185.197726071 Force two-norm initial, final = 0.203572 3.70571e-09 Force max component initial, final = 0.174213 1.02122e-09 Final line search alpha, max atom move = 1 1.02122e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7581 | 8.7581 | 8.7581 | 0.0 | 89.32 Neigh | 0.23077 | 0.23077 | 0.23077 | 0.0 | 2.35 Comm | 0.26756 | 0.26756 | 0.26756 | 0.0 | 2.73 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015597 | 0.0015597 | 0.0015597 | 0.0 | 0.02 Other | | 0.5474 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464930 -185.18534 -185.18534 18.349178 -1.6692909 9.6741226 47.042701 -185.18534 0 1465000 -185.18553 -185.18553 0.40315042 0.49363652 0.41487925 0.3009355 -185.18553 0 1465100 -185.18555 -185.18555 -0.14428854 -0.44790112 -0.18500314 0.20003863 -185.18555 0 1465200 -185.18555 -185.18555 -0.031400066 0.56550652 -0.36626613 -0.2934406 -185.18555 0 1465300 -185.18555 -185.18555 -0.15066158 -0.41458856 -0.39673205 0.35933587 -185.18555 0 1465400 -185.18555 -185.18555 0.059536888 0.060069739 0.037363741 0.081177182 -185.18555 0 1465500 -185.18555 -185.18555 -0.00098457696 0.0036873067 -0.0030877994 -0.0035532382 -185.18555 0 1465600 -185.18555 -185.18555 -0.0028908093 -0.0014655568 -0.0047080816 -0.0024987897 -185.18555 0 1465700 -185.18555 -185.18555 -0.00012400656 -0.0009358081 0.00074109952 -0.00017731109 -185.18555 0 1465800 -185.18555 -185.18555 -1.1886693e-05 -4.9755278e-05 -5.4959011e-05 6.9054211e-05 -185.18555 0 1465900 -185.18555 -185.18555 -3.0413533e-06 4.4929102e-06 -1.6009849e-05 2.3928787e-06 -185.18555 0 1466000 -185.18555 -185.18555 -2.6918663e-07 -4.8161505e-07 -4.8416804e-07 1.5822319e-07 -185.18555 0 1466056 -185.18555 -185.18555 6.0934475e-06 7.1672942e-06 1.1821713e-05 -7.0866434e-07 -185.18555 0 Loop time of 14.4414 on 1 procs for 1126 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.185339873 -185.185550557 -185.185550557 Force two-norm initial, final = 0.20191 5.93289e-08 Force max component initial, final = 0.196398 4.93612e-08 Final line search alpha, max atom move = 1 4.93612e-08 Iterations, force evaluations = 1126 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.61 | 12.61 | 12.61 | 0.0 | 87.32 Neigh | 0.32587 | 0.32587 | 0.32587 | 0.0 | 2.26 Comm | 0.36115 | 0.36115 | 0.36115 | 0.0 | 2.50 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.022704 | 0.022704 | 0.022704 | 0.0 | 0.16 Other | | 1.121 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 68 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 : 1466056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466056 -185.18377 -185.18377 6.4642565 4.1519821 5.6163371 9.6244504 -185.18377 0 1466100 -185.18379 -185.18379 -0.16635355 -0.10360583 -0.3197548 -0.075700007 -185.18379 0 1466200 -185.18379 -185.18379 -0.16411236 -0.33006194 -0.11947948 -0.042795682 -185.18379 0 1466300 -185.18379 -185.18379 0.0011934259 0.00039586089 0.0015235596 0.0016608573 -185.18379 0 1466395 -185.18379 -185.18379 -8.2088698e-05 -0.00014618166 9.0156588e-05 -0.00019024102 -185.18379 0 Loop time of 4.40663 on 1 procs for 339 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.183767411 -185.183787624 -185.183787624 Force two-norm initial, final = 0.0502295 1.45275e-06 Force max component initial, final = 0.0401878 7.94393e-07 Final line search alpha, max atom move = 1 7.94393e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8554 | 3.8554 | 3.8554 | 0.0 | 87.49 Neigh | 0.18107 | 0.18107 | 0.18107 | 0.0 | 4.11 Comm | 0.097833 | 0.097833 | 0.097833 | 0.0 | 2.22 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.02 Other | | 0.2715 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 34 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 : 1466395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466395 -185.19213 -185.19213 -3.1341823 2.1365847 -1.9238332 -9.6152983 -185.19213 0 1466400 -185.19216 -185.19216 -1.6423871 -0.71022893 -4.7565409 0.53960849 -185.19216 0 1466500 -185.19216 -185.19216 -0.29488975 -0.10446537 -0.51890673 -0.26129716 -185.19216 0 1466600 -185.19216 -185.19216 0.029059094 -0.0037459478 0.10311911 -0.012195877 -185.19216 0 1466700 -185.19216 -185.19216 -0.00077394043 -0.00021581128 -0.002035013 -7.0997011e-05 -185.19216 0 1466800 -185.19216 -185.19216 4.8045555e-07 6.6415002e-06 1.4789183e-06 -6.6790518e-06 -185.19216 0 1466875 -185.19216 -185.19216 -3.2696551e-08 -4.4940238e-08 -1.7144458e-08 -3.6004957e-08 -185.19216 0 Loop time of 6.1052 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.192134488 -185.192161598 -185.192161598 Force two-norm initial, final = 0.0436267 2.56171e-10 Force max component initial, final = 0.0401518 1.87656e-10 Final line search alpha, max atom move = 1 1.87656e-10 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6385 | 5.6385 | 5.6385 | 0.0 | 92.36 Neigh | 0.01224 | 0.01224 | 0.01224 | 0.0 | 0.20 Comm | 0.10384 | 0.10384 | 0.10384 | 0.0 | 1.70 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.02 Other | | 0.3494 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466875 -185.20956 -185.20956 2.0349376 25.39177 -2.9123008 -16.374656 -185.20956 0 1466900 -185.20968 -185.20968 -1.2457019 -0.94917785 -0.70238758 -2.0855402 -185.20968 0 1467000 -185.20969 -185.20969 0.13673114 0.15725658 0.16488853 0.08804832 -185.20969 0 1467100 -185.20969 -185.20969 0.10288947 0.18326734 0.14498541 -0.019584335 -185.20969 0 1467200 -185.20969 -185.20969 -0.069292658 -0.12302139 0.020682649 -0.10553923 -185.20969 0 1467300 -185.20969 -185.20969 0.00055899115 -0.025608556 0.021498479 0.0057870509 -185.20969 0 1467400 -185.20969 -185.20969 0.00014367233 -0.0060821506 -0.0050912139 0.011604381 -185.20969 0 1467500 -185.20969 -185.20969 -0.00017848263 -0.0082492775 0.007967769 -0.00025393941 -185.20969 0 1467600 -185.20969 -185.20969 2.6797133e-05 -0.0013649133 -0.00099811272 0.0024434175 -185.20969 0 1467632 -185.20969 -185.20969 0.00075197233 0.00090760337 0.00058711711 0.00076119651 -185.20969 0 Loop time of 9.77314 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 = -185.209563037 -185.209691434 -185.209691434 Force two-norm initial, final = 0.128898 5.74131e-06 Force max component initial, final = 0.106028 3.78931e-06 Final line search alpha, max atom move = 1 3.78931e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4805 | 8.4805 | 8.4805 | 0.0 | 86.77 Neigh | 0.40195 | 0.40195 | 0.40195 | 0.0 | 4.11 Comm | 0.21912 | 0.21912 | 0.21912 | 0.0 | 2.24 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.021971 | 0.021971 | 0.021971 | 0.0 | 0.22 Other | | 0.6493 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 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 : 1467632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467632 -185.23622 -185.23622 -3.2002197 30.964036 -7.7721073 -32.792588 -185.23622 0 1467700 -185.23651 -185.23651 0.22346368 0.25525481 0.30981442 0.10532182 -185.23651 0 1467800 -185.23652 -185.23652 0.028186057 0.12537332 -0.24571778 0.20490262 -185.23652 0 1467900 -185.23652 -185.23652 0.0098736094 -0.074384523 0.13411197 -0.03010662 -185.23652 0 1468000 -185.23652 -185.23652 -0.20573782 -0.17598237 -0.078309832 -0.36292127 -185.23652 0 1468100 -185.23652 -185.23652 0.013265201 -0.0047429552 0.016665309 0.027873248 -185.23652 0 1468200 -185.23652 -185.23652 0.0055055544 0.0019171289 0.002433548 0.012165986 -185.23652 0 1468300 -185.23652 -185.23652 0.00041209989 -0.0022299724 0.0012391156 0.0022271565 -185.23652 0 1468400 -185.23652 -185.23652 -0.00022815573 -1.4854979e-05 3.0209236e-05 -0.00069982143 -185.23652 0 1468413 -185.23652 -185.23652 7.4424525e-06 8.8751048e-06 7.7247452e-06 5.7275074e-06 -185.23652 0 Loop time of 10.1696 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 = -185.236218496 -185.236522541 -185.236522541 Force two-norm initial, final = 0.194462 7.98215e-07 Force max component initial, final = 0.136928 2.13861e-07 Final line search alpha, max atom move = 1 2.13861e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7953 | 8.7953 | 8.7953 | 0.0 | 86.49 Neigh | 0.2896 | 0.2896 | 0.2896 | 0.0 | 2.85 Comm | 0.26646 | 0.26646 | 0.26646 | 0.0 | 2.62 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.02 Other | | 0.8163 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 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 : 1468413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468413 -185.27084 -185.27084 -18.069616 29.038231 -11.514716 -71.732363 -185.27084 0 1468500 -185.27156 -185.27156 -2.8456918 -2.7442666 -2.9049888 -2.8878199 -185.27156 0 1468600 -185.2716 -185.2716 -0.61122849 0.6202195 -1.1721676 -1.2817373 -185.2716 0 1468700 -185.27161 -185.27161 -0.1801562 -0.0294221 0.010007683 -0.52105419 -185.27161 0 1468800 -185.27161 -185.27161 -0.035700721 -0.10875738 -0.023313445 0.024968662 -185.27161 0 1468900 -185.27161 -185.27161 -0.0021428332 -0.00053304108 -0.0021769634 -0.0037184952 -185.27161 0 1469000 -185.27161 -185.27161 -0.003609451 -0.0051379407 -0.00222515 -0.0034652624 -185.27161 0 1469100 -185.27161 -185.27161 -0.00016794409 -0.00011325203 -0.0009728719 0.00058229167 -185.27161 0 1469200 -185.27161 -185.27161 -0.00039395682 0.00017671539 -6.2600488e-05 -0.0012959854 -185.27161 0 1469300 -185.27161 -185.27161 -0.00023478564 -0.00022304195 -0.00027214234 -0.00020917263 -185.27161 0 1469400 -185.27161 -185.27161 -0.00030058369 -0.00042730538 -0.00052390982 4.9464142e-05 -185.27161 0 1469500 -185.27161 -185.27161 -2.7863517e-06 -2.7149212e-06 -2.827062e-06 -2.8170721e-06 -185.27161 0 1469600 -185.27161 -185.27161 4.1200623e-10 2.9371275e-10 -1.1028308e-09 2.0451367e-09 -185.27161 0 1469623 -185.27161 -185.27161 -2.8374563e-09 -5.7237449e-09 1.8413136e-09 -4.6299376e-09 -185.27161 0 Loop time of 15.8291 on 1 procs for 1210 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.270835962 -185.27160996 -185.27160996 Force two-norm initial, final = 0.330693 3.44796e-11 Force max component initial, final = 0.29951 2.38901e-11 Final line search alpha, max atom move = 1 2.38901e-11 Iterations, force evaluations = 1210 2419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.68 | 13.68 | 13.68 | 0.0 | 86.42 Neigh | 0.66984 | 0.66984 | 0.66984 | 0.0 | 4.23 Comm | 0.52581 | 0.52581 | 0.52581 | 0.0 | 3.32 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.00 Modify | 0.0024614 | 0.0024614 | 0.0024614 | 0.0 | 0.02 Other | | 0.9505 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 133 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469623 -185.31226 -185.31226 -16.13955 44.240352 -13.506812 -79.152191 -185.31226 0 1469700 -185.31319 -185.31319 3.1462033 4.0884513 4.9851989 0.36495966 -185.31319 0 1469800 -185.31323 -185.31323 1.298553 3.3822076 2.6977347 -2.1842832 -185.31323 0 1469900 -185.31326 -185.31326 0.76264877 1.4655158 1.6900211 -0.86759066 -185.31326 0 1470000 -185.31326 -185.31326 0.0025480856 -0.042170623 -0.013923692 0.063738572 -185.31326 0 1470100 -185.31326 -185.31326 -0.077303028 -0.042085291 -0.030668549 -0.15915524 -185.31326 0 1470200 -185.31326 -185.31326 -5.3916184e-05 -0.00019216089 -0.00028325178 0.00031366412 -185.31326 0 1470300 -185.31326 -185.31326 2.0812464e-05 5.9606746e-05 -6.5838193e-05 6.866884e-05 -185.31326 0 1470329 -185.31326 -185.31326 1.4177211e-08 6.2577647e-08 -5.1727515e-08 3.1681501e-08 -185.31326 0 Loop time of 10.9645 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.312260867 -185.313262942 -185.313262942 Force two-norm initial, final = 0.387292 1.12409e-08 Force max component initial, final = 0.33042 2.48531e-09 Final line search alpha, max atom move = 0.5 1.24266e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0334 | 8.0334 | 8.0334 | 0.0 | 73.27 Neigh | 2.0082 | 2.0082 | 2.0082 | 0.0 | 18.32 Comm | 0.28247 | 0.28247 | 0.28247 | 0.0 | 2.58 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.01 Other | | 0.6387 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 428 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470329 -185.35835 -185.35835 -21.709385 40.248272 -17.431242 -87.945185 -185.35835 0 1470400 -185.35949 -185.35949 7.5575499 14.616507 2.5504054 5.5057372 -185.35949 0 1470500 -185.35956 -185.35956 -0.30798686 0.1184534 -0.70183083 -0.34058316 -185.35956 0 1470600 -185.35958 -185.35958 -0.049613318 -0.07173011 -0.03674734 -0.040362503 -185.35958 0 1470700 -185.35959 -185.35959 0.094596343 0.061873319 -0.26577325 0.48768896 -185.35959 0 1470800 -185.35959 -185.35959 -0.00027915681 -0.005723795 2.0803687e-06 0.0048842442 -185.35959 0 1470900 -185.35959 -185.35959 -0.00020588935 0.00029561363 -0.00048282328 -0.00043045839 -185.35959 0 1470935 -185.35959 -185.35959 0.0002028669 -0.00035158216 0.0014304584 -0.00047027554 -185.35959 0 Loop time of 8.64359 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.358345587 -185.359585979 -185.359585979 Force two-norm initial, final = 0.415468 6.49347e-06 Force max component initial, final = 0.367053 5.96957e-06 Final line search alpha, max atom move = 1 5.96957e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7606 | 6.7606 | 6.7606 | 0.0 | 78.22 Neigh | 1.033 | 1.033 | 1.033 | 0.0 | 11.95 Comm | 0.34384 | 0.34384 | 0.34384 | 0.0 | 3.98 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.021678 | 0.021678 | 0.021678 | 0.0 | 0.25 Other | | 0.4842 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 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 : 1470935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470935 -185.40585 -185.40585 -15.818474 49.582541 -17.428063 -79.6099 -185.40585 0 1471000 -185.40692 -185.40692 2.7589728 3.8044082 4.4783306 -0.0058204624 -185.40692 0 1471100 -185.40698 -185.40698 1.4205786 3.5397906 3.1820417 -2.4600965 -185.40698 0 1471200 -185.40701 -185.40701 1.1192776 2.1648663 2.5967878 -1.4038214 -185.40701 0 1471300 -185.40702 -185.40702 -0.15668582 -0.19681836 -0.2822878 0.0090487044 -185.40702 0 1471400 -185.40702 -185.40702 0.011168542 0.013197913 0.03085926 -0.010551546 -185.40702 0 1471500 -185.40702 -185.40702 0.035592235 0.018843583 0.039275745 0.048657378 -185.40702 0 1471600 -185.40702 -185.40702 0.012438188 0.029574609 0.0024985744 0.0052413801 -185.40702 0 1471700 -185.40702 -185.40702 -0.00038278853 0.0050831391 -0.0026712678 -0.0035602369 -185.40702 0 1471800 -185.40702 -185.40702 0.0016087711 0.00013324921 0.0028694714 0.0018235927 -185.40702 0 1471900 -185.40702 -185.40702 1.2859177e-05 3.7372887e-05 -9.1355357e-06 1.0340178e-05 -185.40702 0 1472000 -185.40702 -185.40702 -4.9000948e-09 -3.2821655e-09 -1.974072e-09 -9.4440469e-09 -185.40702 0 1472003 -185.40702 -185.40702 -1.8533752e-10 1.2132421e-07 1.4800585e-08 -1.3668081e-07 -185.40702 0 Loop time of 15.6948 on 1 procs for 1068 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.405848563 -185.407021256 -185.407021256 Force two-norm initial, final = 0.403533 8.29253e-10 Force max component initial, final = 0.332183 5.70403e-10 Final line search alpha, max atom move = 1 5.70403e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.965 | 11.965 | 11.965 | 0.0 | 76.24 Neigh | 2.3527 | 2.3527 | 2.3527 | 0.0 | 14.99 Comm | 0.48365 | 0.48365 | 0.48365 | 0.0 | 3.08 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.0021989 | 0.0021989 | 0.0021989 | 0.0 | 0.01 Other | | 0.8907 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 460 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472003 -185.45111 -185.45111 -10.826549 48.595925 -15.334192 -65.741379 -185.45111 0 1472100 -185.4522 -185.4522 -4.8185346 -1.7383119 -2.1115536 -10.605738 -185.4522 0 1472200 -185.45227 -185.45227 -2.4311053 -1.6701839 -1.4977112 -4.1254208 -185.45227 0 1472300 -185.45229 -185.45229 -1.374066 -0.91748734 -0.96590558 -2.238805 -185.45229 0 1472400 -185.4523 -185.4523 -0.035246878 -0.043984591 -0.044418807 -0.017337237 -185.4523 0 1472500 -185.4523 -185.4523 0.01217905 0.026707211 -0.014692097 0.024522035 -185.4523 0 1472600 -185.4523 -185.4523 0.1166781 0.16470005 0.063001537 0.12233271 -185.4523 0 1472700 -185.4523 -185.4523 0.12350132 0.125546 0.14803228 0.096925672 -185.4523 0 1472800 -185.4523 -185.4523 0.0016860129 0.0053743794 0.0062609303 -0.0065772712 -185.4523 0 1472900 -185.4523 -185.4523 0.0068945496 0.010375261 0.001043116 0.0092652721 -185.4523 0 1473000 -185.4523 -185.4523 0.0021999755 0.0014945609 0.0037912916 0.001314074 -185.4523 0 1473100 -185.4523 -185.4523 0.0079555487 0.0057163202 0.0020322692 0.016118057 -185.4523 0 1473200 -185.4523 -185.4523 1.8924763e-08 8.9836266e-07 1.3564816e-06 -2.1980699e-06 -185.4523 0 1473300 -185.4523 -185.4523 -2.2458657e-09 -5.0914531e-09 -1.3976099e-10 -1.506383e-09 -185.4523 0 1473400 -185.4523 -185.4523 -2.4967912e-08 -2.0414614e-08 -2.1361011e-08 -3.3128113e-08 -185.4523 0 1473451 -185.4523 -185.4523 4.0367533e-09 -1.00527e-08 1.7779212e-08 4.3837475e-09 -185.4523 0 Loop time of 20.2017 on 1 procs for 1448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.451106564 -185.452296775 -185.452296775 Force two-norm initial, final = 0.352548 8.72246e-11 Force max component initial, final = 0.274266 7.41684e-11 Final line search alpha, max atom move = 1 7.41684e-11 Iterations, force evaluations = 1448 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.659 | 16.659 | 16.659 | 0.0 | 82.46 Neigh | 1.7302 | 1.7302 | 1.7302 | 0.0 | 8.56 Comm | 0.61057 | 0.61057 | 0.61057 | 0.0 | 3.02 Output | 0.020943 | 0.020943 | 0.020943 | 0.0 | 0.10 Modify | 0.023237 | 0.023237 | 0.023237 | 0.0 | 0.12 Other | | 1.158 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22485 ave 22485 max 22485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22485 Ave neighs/atom = 193.836 Neighbor list builds = 422 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473451 -185.49102 -185.49102 -6.8899087 45.323711 -10.593707 -55.39973 -185.49102 0 1473500 -185.49172 -185.49172 -3.988449 5.4072442 -4.7591098 -12.613481 -185.49172 0 1473600 -185.49177 -185.49177 1.2982924 0.55485696 0.62802873 2.7119916 -185.49177 0 1473700 -185.49179 -185.49179 1.474335 1.1826927 0.58253455 2.6577779 -185.49179 0 1473800 -185.49179 -185.49179 -0.0022680552 -0.52292076 -0.47924413 0.99536072 -185.49179 0 1473900 -185.49179 -185.49179 -0.0076601776 -0.09583339 0.0089898571 0.063863 -185.49179 0 1474000 -185.49179 -185.49179 0.018177784 -0.1493609 0.074583457 0.12931079 -185.49179 0 1474100 -185.49179 -185.49179 -0.025857149 -0.13892864 0.011771115 0.04958608 -185.49179 0 1474200 -185.49179 -185.49179 0.0026755062 0.022620668 -0.0098111842 -0.0047829651 -185.49179 0 1474300 -185.49179 -185.49179 -0.013553644 -0.021217254 -0.00068788008 -0.018755797 -185.49179 0 1474400 -185.49179 -185.49179 6.2150371e-06 4.3778132e-05 8.1658822e-05 -0.00010679184 -185.49179 0 1474500 -185.49179 -185.49179 6.3064107e-05 0.0001169567 4.3043166e-05 2.9192456e-05 -185.49179 0 1474600 -185.49179 -185.49179 -1.6822693e-05 -1.1486759e-05 -2.4832642e-05 -1.4148677e-05 -185.49179 0 1474700 -185.49179 -185.49179 -4.9538257e-08 -3.1907644e-08 1.000072e-10 -1.1680714e-07 -185.49179 0 1474800 -185.49179 -185.49179 5.0510085e-10 3.6535463e-10 -4.5478787e-10 1.6047358e-09 -185.49179 0 1474830 -185.49179 -185.49179 6.1757474e-11 4.0119408e-10 -2.0390521e-10 -1.2016445e-11 -185.49179 0 Loop time of 18.9347 on 1 procs for 1379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.491015228 -185.491793692 -185.491793692 Force two-norm initial, final = 0.306606 2.25136e-12 Force max component initial, final = 0.231072 1.67269e-12 Final line search alpha, max atom move = 1 1.67269e-12 Iterations, force evaluations = 1379 2757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.419 | 15.419 | 15.419 | 0.0 | 81.43 Neigh | 1.7307 | 1.7307 | 1.7307 | 0.0 | 9.14 Comm | 0.59316 | 0.59316 | 0.59316 | 0.0 | 3.13 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.023264 | 0.023264 | 0.023264 | 0.0 | 0.12 Other | | 1.168 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 327 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474830 -185.52152 -185.52152 -5.9109714 39.8952 -5.6017994 -52.026315 -185.52152 0 1474900 -185.52198 -185.52198 0.63364067 0.097988366 -0.20415043 2.0070841 -185.52198 0 1475000 -185.522 -185.522 0.60120699 1.8398382 1.9620222 -1.9982394 -185.522 0 1475100 -185.522 -185.522 -0.1906362 -0.16769652 -0.16288764 -0.24132446 -185.522 0 1475200 -185.522 -185.522 -0.031536049 -0.16318285 0.051055089 0.017519613 -185.522 0 1475300 -185.522 -185.522 -0.049260617 -0.050604845 0.012868151 -0.11004516 -185.522 0 1475400 -185.522 -185.522 0.013600006 0.027155477 0.025357482 -0.011712941 -185.522 0 1475500 -185.522 -185.522 0.0079372002 0.0087993973 0.0098798783 0.0051323249 -185.522 0 1475600 -185.522 -185.522 -0.010253562 -0.010564632 -0.010560161 -0.0096358914 -185.522 0 1475630 -185.522 -185.522 -0.0020753827 -0.0016441072 -0.0029842211 -0.0015978199 -185.522 0 Loop time of 10.8106 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.521515734 -185.522000969 -185.522000969 Force two-norm initial, final = 0.277537 1.83695e-05 Force max component initial, final = 0.216975 1.2446e-05 Final line search alpha, max atom move = 1 1.2446e-05 Iterations, force evaluations = 800 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8588 | 8.8588 | 8.8588 | 0.0 | 81.95 Neigh | 0.88962 | 0.88962 | 0.88962 | 0.0 | 8.23 Comm | 0.29751 | 0.29751 | 0.29751 | 0.0 | 2.75 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.02 Other | | 0.7628 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 154 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 : 1475630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475630 -185.53915 -185.53915 -5.7424084 23.130722 -9.5290936 -30.828854 -185.53915 0 1475700 -185.53932 -185.53932 -2.0170451 -1.6093221 -1.5430057 -2.8988075 -185.53932 0 1475800 -185.53933 -185.53933 -0.20381723 -0.29006534 -0.50873481 0.18734846 -185.53933 0 1475900 -185.53933 -185.53933 -0.15343574 -0.20268023 -0.15126246 -0.10636452 -185.53933 0 1476000 -185.53933 -185.53933 0.014320726 0.04144658 -0.031642786 0.033158385 -185.53933 0 1476100 -185.53933 -185.53933 -0.0039108226 0.0003759145 -0.00031791464 -0.011790468 -185.53933 0 1476200 -185.53933 -185.53933 -0.0075560928 0.021059115 -0.014556458 -0.029170935 -185.53933 0 1476300 -185.53933 -185.53933 -5.8278117e-05 0.0017967389 0.00080699349 -0.0027785667 -185.53933 0 1476320 -185.53933 -185.53933 -0.0027903903 -0.0069042464 -0.0050506596 0.003583735 -185.53933 0 Loop time of 9.05096 on 1 procs for 690 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.539151832 -185.539329008 -185.539329008 Force two-norm initial, final = 0.167429 3.9082e-05 Force max component initial, final = 0.128564 2.87863e-05 Final line search alpha, max atom move = 1 2.87863e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.793 | 7.793 | 7.793 | 0.0 | 86.10 Neigh | 0.37096 | 0.37096 | 0.37096 | 0.0 | 4.10 Comm | 0.21354 | 0.21354 | 0.21354 | 0.0 | 2.36 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.042352 | 0.042352 | 0.042352 | 0.0 | 0.47 Other | | 0.6308 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476320 -185.5413 -185.5413 -0.59146229 8.5700372 -5.8136393 -4.5307848 -185.5413 0 1476400 -185.54131 -185.54131 0.043989405 0.084258859 0.080750347 -0.03304099 -185.54131 0 1476500 -185.54132 -185.54132 0.028728688 -0.00077810369 0.058424138 0.028540029 -185.54132 0 1476600 -185.54132 -185.54132 0.009974351 0.0081429161 0.0024977398 0.019282397 -185.54132 0 1476700 -185.54132 -185.54132 0.0058725705 0.0044214763 0.0075728712 0.005623364 -185.54132 0 1476758 -185.54132 -185.54132 2.2475529e-05 -5.4642079e-05 0.00011430346 7.7652021e-06 -185.54132 0 Loop time of 5.51926 on 1 procs for 438 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 = -185.541300216 -185.541315263 -185.541315263 Force two-norm initial, final = 0.0476592 4.19497e-06 Force max component initial, final = 0.0357373 9.43706e-07 Final line search alpha, max atom move = 1 9.43706e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9066 | 4.9066 | 4.9066 | 0.0 | 88.90 Neigh | 0.008837 | 0.008837 | 0.008837 | 0.0 | 0.16 Comm | 0.18654 | 0.18654 | 0.18654 | 0.0 | 3.38 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.02 Other | | 0.4162 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476758 -185.52731 -185.52731 4.8071183 -6.9187367 -1.7407581 23.08085 -185.52731 0 1476800 -185.52741 -185.52741 1.1858732 3.9628042 0.71976946 -1.124954 -185.52741 0 1476900 -185.52741 -185.52741 0.22074781 0.085954745 0.35664545 0.21964323 -185.52741 0 1477000 -185.52742 -185.52742 -0.12269227 -0.098737241 -0.33228814 0.062948581 -185.52742 0 1477100 -185.52742 -185.52742 0.021024572 0.035971804 -0.0042051615 0.031307074 -185.52742 0 1477200 -185.52742 -185.52742 -0.0013525759 -0.025884604 0.037584317 -0.01575744 -185.52742 0 1477266 -185.52742 -185.52742 -0.0063384699 -0.0039995524 -0.0058318613 -0.0091839961 -185.52742 0 Loop time of 6.46297 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 = -185.52731011 -185.527415564 -185.527415564 Force two-norm initial, final = 0.10273 4.8369e-05 Force max component initial, final = 0.0962471 3.82953e-05 Final line search alpha, max atom move = 1 3.82953e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6735 | 5.6735 | 5.6735 | 0.0 | 87.78 Neigh | 0.23191 | 0.23191 | 0.23191 | 0.0 | 3.59 Comm | 0.16695 | 0.16695 | 0.16695 | 0.0 | 2.58 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.02 Other | | 0.3894 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477266 -185.49873 -185.49873 13.739473 -16.236988 4.3919647 53.063442 -185.49873 0 1477300 -185.49915 -185.49915 -1.9643174 1.1849707 -2.4037524 -4.6741704 -185.49915 0 1477400 -185.49919 -185.49919 -0.17232189 -0.20644218 -0.28865072 -0.02187277 -185.49919 0 1477500 -185.49919 -185.49919 0.12761706 0.45348594 -0.48674087 0.4161061 -185.49919 0 1477600 -185.49919 -185.49919 0.0314251 0.17984499 -0.05281313 -0.032756559 -185.49919 0 1477685 -185.49919 -185.49919 0.0016409538 0.0018513572 0.0017541607 0.0013173435 -185.49919 0 Loop time of 5.64657 on 1 procs for 419 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.498725443 -185.499193051 -185.499193051 Force two-norm initial, final = 0.235793 1.57487e-05 Force max component initial, final = 0.221284 7.72245e-06 Final line search alpha, max atom move = 1 7.72245e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.744 | 4.744 | 4.744 | 0.0 | 84.02 Neigh | 0.32046 | 0.32046 | 0.32046 | 0.0 | 5.68 Comm | 0.26813 | 0.26813 | 0.26813 | 0.0 | 4.75 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.01 Other | | 0.3129 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 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 : 1477685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477685 -185.45841 -185.45841 13.746794 -32.280242 2.9488403 70.571784 -185.45841 0 1477700 -185.45905 -185.45905 -2.7495169 -3.9206019 13.433115 -17.761064 -185.45905 0 1477800 -185.45923 -185.45923 -0.87118672 -0.39068046 -0.25066982 -1.9722099 -185.45923 0 1477900 -185.45925 -185.45925 0.52804673 0.62552521 0.35735924 0.60125575 -185.45925 0 1478000 -185.45925 -185.45925 0.064218067 0.11047681 0.044751035 0.03742635 -185.45925 0 1478100 -185.45925 -185.45925 -0.015763176 -0.0030596362 0.033465228 -0.07769512 -185.45925 0 1478200 -185.45925 -185.45925 -0.041960718 -0.062499166 -0.055668613 -0.0077143762 -185.45925 0 1478300 -185.45925 -185.45925 0.013480663 0.0089902375 0.0063891694 0.025062581 -185.45925 0 1478400 -185.45925 -185.45925 -0.00020604337 -0.00022931719 -0.00030880507 -8.0007859e-05 -185.45925 0 1478479 -185.45925 -185.45925 0.00047492551 0.00060704881 0.0032209708 -0.002403243 -185.45925 0 Loop time of 11.1057 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.458408675 -185.459253567 -185.459253567 Force two-norm initial, final = 0.328936 1.74088e-05 Force max component initial, final = 0.294333 1.34345e-05 Final line search alpha, max atom move = 1 1.34345e-05 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0094 | 9.0094 | 9.0094 | 0.0 | 81.12 Neigh | 1.2065 | 1.2065 | 1.2065 | 0.0 | 10.86 Comm | 0.32291 | 0.32291 | 0.32291 | 0.0 | 2.91 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.018 | 0.018 | 0.018 | 0.0 | 0.16 Other | | 0.5486 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 242 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478479 -185.41009 -185.41009 12.504993 -50.63884 2.7845883 85.369232 -185.41009 0 1478500 -185.41111 -185.41111 -18.586272 -17.374494 -18.886871 -19.497452 -185.41111 0 1478600 -185.41129 -185.41129 -2.6819687 -3.0300589 -5.9181916 0.90234423 -185.41129 0 1478700 -185.4113 -185.4113 0.062917722 0.13869026 0.209039 -0.15897609 -185.4113 0 1478800 -185.4113 -185.4113 0.010086735 0.044750644 -0.013937724 -0.00055271353 -185.4113 0 1478900 -185.4113 -185.4113 -0.017714028 0.017417239 0.004978512 -0.075537835 -185.4113 0 1478952 -185.4113 -185.4113 0.00056758215 0.00046530894 0.00060125941 0.00063617811 -185.4113 0 Loop time of 6.6228 on 1 procs for 473 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 = -185.410093028 -185.41130259 -185.41130259 Force two-norm initial, final = 0.419861 4.22474e-06 Force max component initial, final = 0.356093 2.65306e-06 Final line search alpha, max atom move = 1 2.65306e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2725 | 5.2725 | 5.2725 | 0.0 | 79.61 Neigh | 0.59826 | 0.59826 | 0.59826 | 0.0 | 9.03 Comm | 0.30766 | 0.30766 | 0.30766 | 0.0 | 4.65 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.01 Other | | 0.4432 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 142 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478952 -185.35767 -185.35767 10.035919 -61.049267 4.0839794 87.073044 -185.35767 0 1479000 -185.35893 -185.35893 1.0832439 3.3703468 1.700252 -1.8208672 -185.35893 0 1479100 -185.35898 -185.35898 1.3074793 1.7352525 2.0431973 0.14398792 -185.35898 0 1479200 -185.359 -185.359 1.5210013 2.3711157 1.9677605 0.22412771 -185.359 0 1479300 -185.359 -185.359 -0.025116555 0.17705631 0.15843766 -0.41084363 -185.359 0 1479400 -185.359 -185.359 0.03582114 -0.037217354 0.069436771 0.075244003 -185.359 0 1479500 -185.359 -185.359 -0.0012433452 -0.0020606358 -0.0036830208 0.0020136211 -185.359 0 1479537 -185.359 -185.359 0.00078663169 -0.00089695551 0.0057268757 -0.0024700251 -185.359 0 Loop time of 9.29122 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.357668443 -185.359004029 -185.359004029 Force two-norm initial, final = 0.450177 2.71828e-05 Force max component initial, final = 0.363244 2.38908e-05 Final line search alpha, max atom move = 1 2.38908e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.521 | 6.521 | 6.521 | 0.0 | 70.18 Neigh | 1.8359 | 1.8359 | 1.8359 | 0.0 | 19.76 Comm | 0.3198 | 0.3198 | 0.3198 | 0.0 | 3.44 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.021641 | 0.021641 | 0.021641 | 0.0 | 0.23 Other | | 0.5926 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 397 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479537 -185.38898 -185.38898 -8.1577641 2.8987229 26.775599 -54.147614 -185.38898 0 1479600 -185.38944 -185.38944 -1.6994499 0.18387604 -1.4360288 -3.8461969 -185.38944 0 1479700 -185.38946 -185.38946 -0.290502 -0.55903239 -0.017849452 -0.29462417 -185.38946 0 1479800 -185.38946 -185.38946 0.10771558 0.046669185 0.075253723 0.20122383 -185.38946 0 1479900 -185.38946 -185.38946 0.044800194 -0.0031026516 0.10247873 0.035024505 -185.38946 0 1480000 -185.38946 -185.38946 -0.038534826 -0.038016609 -0.074751593 -0.0028362757 -185.38946 0 1480100 -185.38946 -185.38946 -0.02028602 -0.040103969 -0.036205731 0.015451641 -185.38946 0 1480200 -185.38946 -185.38946 -0.025104972 -0.044051668 -0.043186665 0.011923416 -185.38946 0 1480300 -185.38946 -185.38946 -0.0023470122 -0.017767706 7.2445935e-05 0.010654224 -185.38946 0 1480400 -185.38946 -185.38946 -0.011047959 -0.016809325 -0.01992987 0.0035953179 -185.38946 0 1480430 -185.38946 -185.38946 -0.00062051905 -0.0019215486 -0.0020034771 0.0020634686 -185.38946 0 Loop time of 11.6914 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.388978952 -185.389455411 -185.389455411 Force two-norm initial, final = 0.25588 1.88387e-05 Force max component initial, final = 0.225912 8.61021e-06 Final line search alpha, max atom move = 0.5 4.3051e-06 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 88.64 Neigh | 0.21111 | 0.21111 | 0.21111 | 0.0 | 1.81 Comm | 0.30672 | 0.30672 | 0.30672 | 0.0 | 2.62 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 0.02 Other | | 0.8084 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 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 : 1480430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480430 -185.33876 -185.33876 19.213238 -58.876126 25.029001 91.486839 -185.33876 0 1480500 -185.34004 -185.34004 2.288848 2.6330356 4.6515674 -0.41805904 -185.34004 0 1480600 -185.34009 -185.34009 2.0026377 0.83762185 0.59852582 4.5717654 -185.34009 0 1480700 -185.3401 -185.3401 1.392936 0.80415756 0.98096295 2.3936874 -185.3401 0 1480800 -185.34011 -185.34011 -0.046892776 -0.049125452 0.21948476 -0.31103764 -185.34011 0 1480900 -185.34011 -185.34011 0.25743657 0.32032198 0.24270053 0.2092872 -185.34011 0 1481000 -185.34011 -185.34011 -0.0041963443 0.0022734867 0.00039987172 -0.015262391 -185.34011 0 1481100 -185.34011 -185.34011 -0.00012982956 0.00031217562 0.00037700222 -0.0010786665 -185.34011 0 1481200 -185.34011 -185.34011 9.0280705e-05 0.0002413 -0.00066655415 0.00069609627 -185.34011 0 1481300 -185.34011 -185.34011 5.4983097e-08 6.6719418e-08 1.6576039e-07 -6.753052e-08 -185.34011 0 1481400 -185.34011 -185.34011 -2.5712226e-08 -3.3545122e-08 -4.0511839e-08 -3.0797177e-09 -185.34011 0 1481500 -185.34011 -185.34011 6.6158127e-10 3.4819509e-09 1.6002539e-09 -3.097461e-09 -185.34011 0 1481508 -185.34011 -185.34011 1.6991777e-09 4.0136665e-09 -1.1177545e-10 1.1956419e-09 -185.34011 0 Loop time of 15.2742 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 = -185.338757202 -185.340106293 -185.340106293 Force two-norm initial, final = 0.471374 4.24104e-11 Force max component initial, final = 0.381665 1.6753e-11 Final line search alpha, max atom move = 1 1.6753e-11 Iterations, force evaluations = 1078 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.794 | 11.794 | 11.794 | 0.0 | 77.22 Neigh | 2.1659 | 2.1659 | 2.1659 | 0.0 | 14.18 Comm | 0.44098 | 0.44098 | 0.44098 | 0.0 | 2.89 Output | 0.020878 | 0.020878 | 0.020878 | 0.0 | 0.14 Modify | 0.0021956 | 0.0021956 | 0.0021956 | 0.0 | 0.01 Other | | 0.85 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 362 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481508 -185.29148 -185.29148 24.687733 -42.412727 22.725232 93.750694 -185.29148 0 1481600 -185.29274 -185.29274 0.23134133 -0.58419283 1.4081509 -0.12993404 -185.29274 0 1481700 -185.29277 -185.29277 -0.98417867 0.15232365 -1.66444 -1.4404197 -185.29277 0 1481800 -185.29278 -185.29278 -0.31884008 -0.34145029 -0.25262049 -0.36244946 -185.29278 0 1481900 -185.29278 -185.29278 -0.017161245 -0.038904181 -0.0089620953 -0.0036174585 -185.29278 0 1482000 -185.29278 -185.29278 0.060812468 0.13354755 0.097432336 -0.048542487 -185.29278 0 1482100 -185.29278 -185.29278 0.00040654514 -5.1441561e-05 0.00057728454 0.00069379243 -185.29278 0 1482200 -185.29278 -185.29278 -5.8612567e-05 -8.7714877e-05 -3.5274116e-05 -5.2848706e-05 -185.29278 0 1482300 -185.29278 -185.29278 4.2365728e-08 5.6319449e-08 4.3717058e-08 2.7060676e-08 -185.29278 0 1482306 -185.29278 -185.29278 8.2913331e-08 1.4061752e-08 8.9075265e-08 1.4560298e-07 -185.29278 0 Loop time of 10.7021 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.291475551 -185.292781754 -185.292781754 Force two-norm initial, final = 0.445463 7.19051e-10 Force max component initial, final = 0.391181 6.0748e-10 Final line search alpha, max atom move = 1 6.0748e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0822 | 9.0822 | 9.0822 | 0.0 | 84.86 Neigh | 0.78339 | 0.78339 | 0.78339 | 0.0 | 7.32 Comm | 0.21097 | 0.21097 | 0.21097 | 0.0 | 1.97 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.02 Other | | 0.6236 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 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 : 1482306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482306 -185.24905 -185.24905 19.074281 -39.509378 12.049275 84.682947 -185.24905 0 1482400 -185.25006 -185.25006 -1.48424 -1.4157929 -1.4275423 -1.609385 -185.25006 0 1482500 -185.25008 -185.25008 0.30062331 0.13232069 -0.080765919 0.85031515 -185.25008 0 1482600 -185.25008 -185.25008 0.022584304 0.044266933 0.021127892 0.0023580879 -185.25008 0 1482700 -185.25008 -185.25008 -0.022418316 -0.0068694648 -0.037152998 -0.023232484 -185.25008 0 1482800 -185.25008 -185.25008 -0.00077835941 -0.0011925841 -0.00087403669 -0.00026845741 -185.25008 0 1482871 -185.25008 -185.25008 0.011295688 0.015035477 0.0064137634 0.012437824 -185.25008 0 Loop time of 7.91354 on 1 procs for 565 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 = -185.249051673 -185.250084941 -185.250084941 Force two-norm initial, final = 0.398346 8.63088e-05 Force max component initial, final = 0.353427 6.27755e-05 Final line search alpha, max atom move = 1 6.27755e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3257 | 6.3257 | 6.3257 | 0.0 | 79.93 Neigh | 0.82403 | 0.82403 | 0.82403 | 0.0 | 10.41 Comm | 0.18376 | 0.18376 | 0.18376 | 0.0 | 2.32 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.01 Other | | 0.5787 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 168 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 : 1482871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482871 -185.21349 -185.21349 12.65528 -39.241955 9.3447332 67.863063 -185.21349 0 1482900 -185.21415 -185.21415 -1.0663791 -0.27853882 -0.63938373 -2.2812146 -185.21415 0 1483000 -185.21422 -185.21422 -0.07032359 -0.30521877 0.42927672 -0.33502872 -185.21422 0 1483100 -185.21423 -185.21423 -0.60437704 -0.094328235 -0.88720171 -0.83160116 -185.21423 0 1483200 -185.21423 -185.21423 -0.62916519 -0.22635899 -1.0794222 -0.5817144 -185.21423 0 1483300 -185.21423 -185.21423 0.057141238 0.066101478 0.072845756 0.03247648 -185.21423 0 1483400 -185.21423 -185.21423 0.0091964307 0.0045583545 0.0015434313 0.021487506 -185.21423 0 1483500 -185.21423 -185.21423 0.00041903681 0.0042719957 0.0019859328 -0.0050008181 -185.21423 0 1483600 -185.21423 -185.21423 -0.00010862814 -8.722436e-05 -0.00020747589 -3.1184164e-05 -185.21423 0 1483700 -185.21423 -185.21423 5.0789065e-07 3.4928643e-06 -3.8962055e-06 1.9270131e-06 -185.21423 0 1483800 -185.21423 -185.21423 1.1802799e-07 4.3334639e-07 -4.1020915e-08 -3.824152e-08 -185.21423 0 1483900 -185.21423 -185.21423 -5.0518454e-09 -6.0733436e-09 -5.8498669e-09 -3.2323258e-09 -185.21423 0 1483904 -185.21423 -185.21423 -8.0365271e-10 -1.4393807e-09 1.5087377e-10 -1.1224512e-09 -185.21423 0 Loop time of 13.6742 on 1 procs for 1033 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.21349002 -185.21423336 -185.21423336 Force two-norm initial, final = 0.333767 2.00388e-11 Force max component initial, final = 0.283281 6.01063e-12 Final line search alpha, max atom move = 1 6.01063e-12 Iterations, force evaluations = 1033 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.779 | 11.779 | 11.779 | 0.0 | 86.14 Neigh | 0.72114 | 0.72114 | 0.72114 | 0.0 | 5.27 Comm | 0.40318 | 0.40318 | 0.40318 | 0.0 | 2.95 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 0.02 Other | | 0.7683 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 148 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483904 -185.18661 -185.18661 3.4582257 -42.520093 6.1937956 46.700974 -185.18661 0 1484000 -185.18697 -185.18697 -0.72005808 -0.94557796 -1.5655583 0.35096201 -185.18697 0 1484100 -185.18697 -185.18697 -0.2352231 -0.34102523 -0.15931125 -0.20533283 -185.18697 0 1484200 -185.18697 -185.18697 0.099884815 0.08683612 0.30622474 -0.093406412 -185.18697 0 1484300 -185.18697 -185.18697 -0.035036278 0.0010913899 -0.085031293 -0.021168931 -185.18697 0 1484400 -185.18697 -185.18697 -0.00036211239 0.0096956911 -0.0032679184 -0.0075141098 -185.18697 0 1484500 -185.18697 -185.18697 -0.00014499185 -5.5208148e-05 -0.00024422097 -0.00013554643 -185.18697 0 1484532 -185.18697 -185.18697 -0.00029373644 -0.00023417053 -0.00045721205 -0.00018982674 -185.18697 0 Loop time of 8.15932 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.18660693 -185.186970324 -185.186970324 Force two-norm initial, final = 0.267794 2.31507e-06 Force max component initial, final = 0.19498 1.90884e-06 Final line search alpha, max atom move = 1 1.90884e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.335 | 7.335 | 7.335 | 0.0 | 89.90 Neigh | 0.13966 | 0.13966 | 0.13966 | 0.0 | 1.71 Comm | 0.31019 | 0.31019 | 0.31019 | 0.0 | 3.80 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.02 Other | | 0.3729 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484532 -185.16936 -185.16936 14.102802 -15.615126 6.0400802 51.883452 -185.16936 0 1484600 -185.16962 -185.16962 -0.69455804 -1.1074969 -0.81299693 -0.16318025 -185.16962 0 1484700 -185.16963 -185.16963 0.028718701 -0.14558541 -0.17358651 0.40532802 -185.16963 0 1484800 -185.16963 -185.16963 -0.0040347307 -0.063320689 0.0045749327 0.046641564 -185.16963 0 1484900 -185.16964 -185.16964 -0.0050108224 0.042947298 -0.02590742 -0.032072345 -185.16964 0 1485000 -185.16964 -185.16964 -0.03600093 -0.041460009 -0.042624817 -0.023917963 -185.16964 0 1485100 -185.16964 -185.16964 -0.047257591 -0.064709448 -0.014572384 -0.062490941 -185.16964 0 1485200 -185.16964 -185.16964 -0.024668834 -0.029961245 -0.017040736 -0.027004523 -185.16964 0 1485300 -185.16964 -185.16964 0.037222502 0.046815063 0.050275225 0.014577218 -185.16964 0 1485400 -185.16964 -185.16964 5.1028964e-05 0.00013368822 0.00012521584 -0.00010581718 -185.16964 0 1485456 -185.16964 -185.16964 1.2466952e-06 -3.7302518e-05 -2.6582628e-05 6.7625232e-05 -185.16964 0 Loop time of 12.2124 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 = -185.169364575 -185.169635378 -185.169635378 Force two-norm initial, final = 0.229378 4.44007e-07 Force max component initial, final = 0.216628 2.82341e-07 Final line search alpha, max atom move = 1 2.82341e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.54 | 10.54 | 10.54 | 0.0 | 86.31 Neigh | 0.61611 | 0.61611 | 0.61611 | 0.0 | 5.04 Comm | 0.2441 | 0.2441 | 0.2441 | 0.0 | 2.00 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.018247 | 0.018247 | 0.018247 | 0.0 | 0.15 Other | | 0.7936 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 116 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 : 1485456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485456 -185.16247 -185.16247 10.445273 6.5591581 0.70472428 24.071937 -185.16247 0 1485500 -185.16253 -185.16253 -2.5659721 -0.3493024 -1.7315802 -5.6170337 -185.16253 0 1485600 -185.16254 -185.16254 -1.4479358 -1.0453194 -0.92074433 -2.3777438 -185.16254 0 1485700 -185.16254 -185.16254 0.080244164 0.3499985 0.27686934 -0.38613535 -185.16254 0 1485800 -185.16255 -185.16255 -0.32561601 -0.3763 -0.39195935 -0.20858868 -185.16255 0 1485900 -185.16255 -185.16255 -0.0052130145 -0.0046492376 -0.014807237 0.0038174314 -185.16255 0 1486000 -185.16255 -185.16255 0.0022602697 0.0031004572 0.0036276142 5.2737808e-05 -185.16255 0 1486100 -185.16255 -185.16255 -0.0043921788 -0.0037310812 -0.0033909229 -0.0060545322 -185.16255 0 1486114 -185.16255 -185.16255 0.00051001514 0.00058329098 9.1242544e-05 0.00085551188 -185.16255 0 Loop time of 9.57091 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.16247286 -185.162546575 -185.162546575 Force two-norm initial, final = 0.1051 6.27728e-06 Force max component initial, final = 0.100521 3.57264e-06 Final line search alpha, max atom move = 1 3.57264e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2053 | 7.2053 | 7.2053 | 0.0 | 75.28 Neigh | 1.1375 | 1.1375 | 1.1375 | 0.0 | 11.88 Comm | 0.35839 | 0.35839 | 0.35839 | 0.0 | 3.74 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.01 Other | | 0.8682 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 257 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 : 1486114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486114 -185.16603 -185.16603 0.57334596 -0.30701933 -2.0151131 4.0421703 -185.16603 0 1486200 -185.16604 -185.16604 -0.056359818 -0.064739593 -0.058353047 -0.045986812 -185.16604 0 1486300 -185.16604 -185.16604 0.17065071 0.19797639 0.23297606 0.080999681 -185.16604 0 1486400 -185.16604 -185.16604 -0.00010095422 0.0067498583 0.0032782255 -0.010330946 -185.16604 0 1486500 -185.16604 -185.16604 0.0016661833 0.0037770219 -0.0035415556 0.0047630834 -185.16604 0 1486600 -185.16604 -185.16604 0.00026360132 -0.00020208792 0.00081212455 0.00018076733 -185.16604 0 1486700 -185.16604 -185.16604 -0.00048937834 -0.00035181391 -3.5796586e-05 -0.0010805245 -185.16604 0 1486793 -185.16604 -185.16604 -0.00037317907 -0.0008836843 0.00018119703 -0.00041704992 -185.16604 0 Loop time of 8.60023 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 = -185.166025458 -185.166036876 -185.166036876 Force two-norm initial, final = 0.0199936 4.19574e-06 Force max component initial, final = 0.0168817 3.69063e-06 Final line search alpha, max atom move = 1 3.69063e-06 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7496 | 7.7496 | 7.7496 | 0.0 | 90.11 Neigh | 0.064794 | 0.064794 | 0.064794 | 0.0 | 0.75 Comm | 0.11807 | 0.11807 | 0.11807 | 0.0 | 1.37 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.25 Other | | 0.6456 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 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 : 1486793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486793 -185.17939 -185.17939 -6.8559816 12.702483 -10.134294 -23.136134 -185.17939 0 1486800 -185.17945 -185.17945 0.54010774 1.2922893 1.5524636 -1.2244297 -185.17945 0 1486900 -185.17948 -185.17948 0.34060858 1.377597 1.1593096 -1.5150809 -185.17948 0 1487000 -185.17948 -185.17948 -0.029356623 -0.042511908 -0.049060219 0.0035022571 -185.17948 0 1487100 -185.17948 -185.17948 -0.00082226858 0.0056133033 -0.0091344634 0.0010543543 -185.17948 0 1487154 -185.17948 -185.17948 5.8497937e-05 0.00012907064 4.4000224e-05 2.4229499e-06 -185.17948 0 Loop time of 4.83232 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.179388111 -185.179482425 -185.179482425 Force two-norm initial, final = 0.119699 3.16617e-06 Force max component initial, final = 0.0966258 1.00495e-06 Final line search alpha, max atom move = 0.5 5.02477e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.298 | 4.298 | 4.298 | 0.0 | 88.94 Neigh | 0.17794 | 0.17794 | 0.17794 | 0.0 | 3.68 Comm | 0.12497 | 0.12497 | 0.12497 | 0.0 | 2.59 Output | 0.016501 | 0.016501 | 0.016501 | 0.0 | 0.34 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.02 Other | | 0.2141 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 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 : 1487154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487154 -185.20197 -185.20197 6.3128861 38.201853 -3.3430931 -15.920101 -185.20197 0 1487200 -185.20214 -185.20214 -0.57363195 0.25943185 -0.21385105 -1.7664767 -185.20214 0 1487300 -185.20214 -185.20214 2.2475915 2.3589925 3.5990817 0.78470018 -185.20214 0 1487400 -185.20215 -185.20215 0.39482364 0.26442998 0.34093367 0.57910726 -185.20215 0 1487500 -185.20215 -185.20215 0.41100343 0.20978874 0.29798633 0.72523522 -185.20215 0 1487600 -185.20215 -185.20215 0.15899254 0.26350949 0.085231935 0.12823619 -185.20215 0 1487700 -185.20215 -185.20215 0.1078584 -0.081222591 0.32209352 0.082704269 -185.20215 0 1487800 -185.20215 -185.20215 0.066580685 -0.047263064 0.11257499 0.13443013 -185.20215 0 1487900 -185.20215 -185.20215 -0.0023558071 -0.054751666 0.037334411 0.010349833 -185.20215 0 1488000 -185.20215 -185.20215 0.054551467 0.11629189 0.035028207 0.012334307 -185.20215 0 1488058 -185.20215 -185.20215 0.0024386194 0.0025149952 0.0024955803 0.0023052829 -185.20215 0 Loop time of 11.5927 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 = -185.201970246 -185.202151501 -185.202151501 Force two-norm initial, final = 0.175831 1.82811e-05 Force max component initial, final = 0.159535 1.05011e-05 Final line search alpha, max atom move = 1 1.05011e-05 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 88.75 Neigh | 0.18054 | 0.18054 | 0.18054 | 0.0 | 1.56 Comm | 0.25481 | 0.25481 | 0.25481 | 0.0 | 2.20 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.022289 | 0.022289 | 0.022289 | 0.0 | 0.19 Other | | 0.8461 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488058 -185.23326 -185.23326 -10.89995 27.115749 -8.104445 -51.711153 -185.23326 0 1488100 -185.23374 -185.23374 -5.5228842 -11.698903 -12.797378 7.9276287 -185.23374 0 1488200 -185.23379 -185.23379 -0.94452093 -1.1409051 -1.3410731 -0.35158457 -185.23379 0 1488300 -185.2338 -185.2338 -1.6023406 -2.2014502 -1.8607199 -0.74485166 -185.2338 0 1488400 -185.23381 -185.23381 -0.37338206 -0.60061137 -0.80690162 0.28736682 -185.23381 0 1488500 -185.23381 -185.23381 0.083256369 0.042771361 0.020900842 0.1860969 -185.23381 0 1488600 -185.23381 -185.23381 0.040310843 0.051569029 -0.017626365 0.086989864 -185.23381 0 1488700 -185.23381 -185.23381 -0.023985006 -0.037120528 -0.056154151 0.02131966 -185.23381 0 1488800 -185.23381 -185.23381 0.00044148838 0.017017145 -0.021577555 0.0058848754 -185.23381 0 1488900 -185.23381 -185.23381 -4.0476911e-06 -4.6842597e-05 -2.5685488e-05 6.0385012e-05 -185.23381 0 1489000 -185.23381 -185.23381 -4.1626471e-06 -9.1786052e-06 -5.9744154e-06 2.6650793e-06 -185.23381 0 1489088 -185.23381 -185.23381 -3.705282e-08 -6.3439215e-08 -5.9866366e-08 1.2147122e-08 -185.23381 0 Loop time of 14.4779 on 1 procs for 1030 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.233258725 -185.233811573 -185.233811573 Force two-norm initial, final = 0.250164 7.69724e-10 Force max component initial, final = 0.215953 2.64858e-10 Final line search alpha, max atom move = 1 2.64858e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.173 | 11.173 | 11.173 | 0.0 | 77.17 Neigh | 1.8045 | 1.8045 | 1.8045 | 0.0 | 12.46 Comm | 0.55727 | 0.55727 | 0.55727 | 0.0 | 3.85 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.0021024 | 0.0021024 | 0.0021024 | 0.0 | 0.01 Other | | 0.9405 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 310 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489088 -185.27243 -185.27243 -13.532033 37.434214 -12.27505 -65.755262 -185.27243 0 1489100 -185.27301 -185.27301 -1.485341 -24.054395 0.79453768 18.803834 -185.27301 0 1489200 -185.27328 -185.27328 0.85990196 -1.2852246 0.40292439 3.462006 -185.27328 0 1489300 -185.27329 -185.27329 -1.1865346 -0.54774363 0.35083406 -3.3626943 -185.27329 0 1489400 -185.2733 -185.2733 -0.1846527 -0.16244526 -0.26528951 -0.12622334 -185.2733 0 1489500 -185.2733 -185.2733 0.01637892 0.063505676 0.078428995 -0.09279791 -185.2733 0 1489600 -185.2733 -185.2733 -7.2103603e-05 -0.00035984347 0.00040698932 -0.00026345666 -185.2733 0 1489700 -185.2733 -185.2733 -2.8907476e-06 2.8470284e-05 1.0925038e-05 -4.8067565e-05 -185.2733 0 1489800 -185.2733 -185.2733 2.9492028e-09 1.5296741e-09 -7.5249421e-09 1.4842876e-08 -185.2733 0 Loop time of 9.76983 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.272434661 -185.27329839 -185.27329839 Force two-norm initial, final = 0.324711 1.03363e-10 Force max component initial, final = 0.274561 6.19822e-11 Final line search alpha, max atom move = 1 6.19822e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2547 | 8.2547 | 8.2547 | 0.0 | 84.49 Neigh | 0.56797 | 0.56797 | 0.56797 | 0.0 | 5.81 Comm | 0.30585 | 0.30585 | 0.30585 | 0.0 | 3.13 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.02 Other | | 0.6396 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 165 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 : 1489800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489800 -185.31742 -185.31742 -23.463947 38.464018 -12.786523 -96.069337 -185.31742 0 1489900 -185.31863 -185.31863 -1.5274159 -1.5506121 0.3417858 -3.3734214 -185.31863 0 1490000 -185.31869 -185.31869 -0.95027559 -0.45981127 -0.34989778 -2.0411177 -185.31869 0 1490100 -185.3187 -185.3187 -0.38526546 -0.37788694 -0.40838093 -0.36952852 -185.3187 0 1490200 -185.3187 -185.3187 0.010417625 0.086040687 -0.12965819 0.074870376 -185.3187 0 1490300 -185.3187 -185.3187 0.22752182 0.1642142 0.11916515 0.39918611 -185.3187 0 1490400 -185.3187 -185.3187 -0.064785543 0.023512911 -0.0019570365 -0.2159125 -185.3187 0 1490500 -185.3187 -185.3187 -0.027448236 0.010904591 0.011316331 -0.10456563 -185.3187 0 1490600 -185.3187 -185.3187 0.0040476522 0.00052073356 0.0049929777 0.0066292452 -185.3187 0 1490700 -185.3187 -185.3187 0.0028299784 0.0038710667 0.0039806732 0.00063819551 -185.3187 0 1490800 -185.3187 -185.3187 -0.0022472594 -0.0044327659 -0.0042229269 0.0019139146 -185.3187 0 1490878 -185.3187 -185.3187 0.00055554397 -0.00057773302 0.0015824791 0.00066188584 -185.3187 0 Loop time of 15.0187 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.317421086 -185.318701467 -185.318701467 Force two-norm initial, final = 0.44007 7.94582e-06 Force max component initial, final = 0.40106 6.6053e-06 Final line search alpha, max atom move = 1 6.6053e-06 Iterations, force evaluations = 1078 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.077 | 12.077 | 12.077 | 0.0 | 80.41 Neigh | 1.4956 | 1.4956 | 1.4956 | 0.0 | 9.96 Comm | 0.55011 | 0.55011 | 0.55011 | 0.0 | 3.66 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.01854 | 0.01854 | 0.01854 | 0.0 | 0.12 Other | | 0.8774 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 300 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490878 -185.36621 -185.36621 -20.48491 45.405001 -14.862164 -91.997566 -185.36621 0 1490900 -185.36731 -185.36731 1.7608593 2.6319417 1.4990566 1.1515797 -185.36731 0 1491000 -185.36749 -185.36749 -0.75258567 -1.5213857 -1.3053132 0.5689418 -185.36749 0 1491100 -185.36751 -185.36751 -1.2908033 -2.3743033 -2.5194494 1.0213429 -185.36751 0 1491200 -185.36751 -185.36751 -0.14277403 -0.20116144 -0.19132006 -0.035840608 -185.36751 0 1491300 -185.36752 -185.36752 0.034073687 -0.051194066 -0.005197958 0.15861308 -185.36752 0 1491400 -185.36752 -185.36752 -0.037038439 -0.028316433 -0.075701765 -0.0070971193 -185.36752 0 1491500 -185.36752 -185.36752 0.04163014 0.029617825 0.14294254 -0.047669945 -185.36752 0 1491600 -185.36752 -185.36752 -0.00093335175 -0.0030127478 -0.0024893015 0.0027019941 -185.36752 0 1491700 -185.36752 -185.36752 5.2771807e-05 -0.0044024926 0.005980287 -0.001419479 -185.36752 0 1491800 -185.36752 -185.36752 -4.6486912e-05 -0.00037299375 -0.00040470869 0.00063824171 -185.36752 0 1491900 -185.36752 -185.36752 4.1463641e-05 0.00049593653 -0.0003120279 -5.9517699e-05 -185.36752 0 1491963 -185.36752 -185.36752 5.5606151e-07 5.3348342e-07 5.4244749e-07 5.9225362e-07 -185.36752 0 Loop time of 15.3597 on 1 procs for 1085 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.366208689 -185.367515608 -185.367515608 Force two-norm initial, final = 0.437946 3.73703e-08 Force max component initial, final = 0.383959 8.09715e-09 Final line search alpha, max atom move = 1 8.09715e-09 Iterations, force evaluations = 1085 2169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.051 | 12.051 | 12.051 | 0.0 | 78.46 Neigh | 1.5946 | 1.5946 | 1.5946 | 0.0 | 10.38 Comm | 0.56257 | 0.56257 | 0.56257 | 0.0 | 3.66 Output | 0.02085 | 0.02085 | 0.02085 | 0.0 | 0.14 Modify | 0.02264 | 0.02264 | 0.02264 | 0.0 | 0.15 Other | | 1.108 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 344 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491963 -185.415 -185.415 -18.257986 48.477645 -16.784654 -86.46695 -185.415 0 1492000 -185.41613 -185.41613 11.182617 -1.0104068 15.944812 18.613447 -185.41613 0 1492100 -185.41625 -185.41625 -1.1624576 -0.37293656 -0.77277356 -2.3416628 -185.41625 0 1492200 -185.41626 -185.41626 -0.087080324 -0.055217077 -0.048600393 -0.1574235 -185.41626 0 1492300 -185.41626 -185.41626 -0.070303643 -0.10445911 -0.03376697 -0.072684851 -185.41626 0 1492400 -185.41626 -185.41626 0.020414488 -0.013907195 0.075313753 -0.00016309327 -185.41626 0 1492500 -185.41626 -185.41626 0.023443757 0.023941798 -0.029120521 0.075509995 -185.41626 0 1492600 -185.41626 -185.41626 0.0020641777 -0.0022390287 0.0027300464 0.0057015154 -185.41626 0 1492700 -185.41626 -185.41626 -4.6284458e-06 7.3234235e-05 -2.0737228e-05 -6.6382344e-05 -185.41626 0 1492755 -185.41626 -185.41626 8.4402712e-06 -5.2212032e-05 -7.8284376e-05 0.00015581722 -185.41626 0 Loop time of 10.671 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 = -185.415001821 -185.416259692 -185.416259692 Force two-norm initial, final = 0.425006 8.33186e-07 Force max component initial, final = 0.360798 6.50274e-07 Final line search alpha, max atom move = 1 6.50274e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1477 | 9.1477 | 9.1477 | 0.0 | 85.73 Neigh | 0.57388 | 0.57388 | 0.57388 | 0.0 | 5.38 Comm | 0.24362 | 0.24362 | 0.24362 | 0.0 | 2.28 Output | 0.020605 | 0.020605 | 0.020605 | 0.0 | 0.19 Modify | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.02 Other | | 0.6835 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22473 ave 22473 max 22473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22473 Ave neighs/atom = 193.733 Neighbor list builds = 147 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 : 1492755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492755 -185.46037 -185.46037 -21.018672 44.057154 -13.592261 -93.520908 -185.46037 0 1492800 -185.46151 -185.46151 -2.4441197 -1.5204301 -3.4198378 -2.3920913 -185.46151 0 1492900 -185.46161 -185.46161 0.34416877 0.24789336 0.36391822 0.42069473 -185.46161 0 1493000 -185.46161 -185.46161 0.070988045 0.23680907 0.11852388 -0.14236881 -185.46161 0 1493100 -185.46161 -185.46161 -0.047880049 -0.076585591 -0.00591919 -0.061135367 -185.46161 0 1493200 -185.46162 -185.46162 0.0020913255 0.00042489292 0.0045997414 0.0012493421 -185.46162 0 1493300 -185.46162 -185.46162 7.3478433e-05 -1.3804947e-05 0.00011386288 0.00012037737 -185.46162 0 1493400 -185.46162 -185.46162 0.00014700914 -3.1874216e-05 0.00012206519 0.00035083645 -185.46162 0 1493476 -185.46162 -185.46162 -2.2466051e-07 -2.4195996e-07 -1.4868982e-07 -2.8333175e-07 -185.46162 0 Loop time of 9.61113 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 = -185.460367586 -185.461615047 -185.461615047 Force two-norm initial, final = 0.439712 2.56707e-09 Force max component initial, final = 0.390162 1.18224e-09 Final line search alpha, max atom move = 1 1.18224e-09 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.47 | 8.47 | 8.47 | 0.0 | 88.13 Neigh | 0.32704 | 0.32704 | 0.32704 | 0.0 | 3.40 Comm | 0.27063 | 0.27063 | 0.27063 | 0.0 | 2.82 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.038151 | 0.038151 | 0.038151 | 0.0 | 0.40 Other | | 0.505 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 Neighbor list builds = 117 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 : 1493476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493476 -185.49884 -185.49884 -14.523356 43.551762 -7.4399113 -79.681918 -185.49884 0 1493500 -185.49958 -185.49958 -5.1206493 -1.4308252 -9.862492 -4.0686305 -185.49958 0 1493600 -185.49971 -185.49971 0.78363627 0.29502963 0.72691474 1.3289644 -185.49971 0 1493700 -185.49975 -185.49975 0.6043116 0.73983293 0.44515665 0.62794523 -185.49975 0 1493800 -185.49975 -185.49975 0.39670903 0.32671856 0.55755177 0.30585676 -185.49975 0 1493900 -185.49975 -185.49975 0.1269648 0.073398117 0.19772224 0.10977405 -185.49975 0 1494000 -185.49975 -185.49975 0.024242094 0.050848328 0.022930672 -0.0010527179 -185.49975 0 1494100 -185.49975 -185.49975 0.05249034 0.010009926 0.065637201 0.081823891 -185.49975 0 1494200 -185.49975 -185.49975 0.0022824009 0.017709169 -0.003314432 -0.0075475347 -185.49975 0 1494252 -185.49975 -185.49975 0.0012884693 0.0017445022 0.0012137784 0.00090712728 -185.49975 0 Loop time of 10.5196 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.498842276 -185.499754099 -185.499754099 Force two-norm initial, final = 0.383812 1.25312e-05 Force max component initial, final = 0.332361 7.2734e-06 Final line search alpha, max atom move = 1 7.2734e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.645 | 8.645 | 8.645 | 0.0 | 82.18 Neigh | 0.92484 | 0.92484 | 0.92484 | 0.0 | 8.79 Comm | 0.29198 | 0.29198 | 0.29198 | 0.0 | 2.78 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.02 Other | | 0.6559 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494252 -185.52676 -185.52676 -9.0819981 29.35049 -8.4349167 -48.161568 -185.52676 0 1494300 -185.52714 -185.52714 -0.31494098 0.7425929 0.35524254 -2.0426584 -185.52714 0 1494400 -185.52716 -185.52716 0.85549278 1.7162611 1.978479 -1.1282618 -185.52716 0 1494500 -185.52717 -185.52717 0.5147145 0.89299303 1.088198 -0.43704754 -185.52717 0 1494600 -185.52717 -185.52717 0.20525589 0.054593429 -0.059511268 0.62068552 -185.52717 0 1494700 -185.52718 -185.52718 -0.044225853 -0.0622774 -0.013066718 -0.057333441 -185.52718 0 1494800 -185.52718 -185.52718 -0.00023057885 0.00039989609 -0.0020001758 0.00090854319 -185.52718 0 1494900 -185.52718 -185.52718 -5.8421467e-05 -8.2067996e-05 -2.7337305e-05 -6.5859101e-05 -185.52718 0 1494958 -185.52718 -185.52718 2.2812749e-05 2.56275e-05 2.1008708e-05 2.1802041e-05 -185.52718 0 Loop time of 10.2153 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.526762493 -185.527175009 -185.527175009 Force two-norm initial, final = 0.240923 1.6706e-07 Force max component initial, final = 0.200859 1.0685e-07 Final line search alpha, max atom move = 1 1.0685e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0411 | 8.0411 | 8.0411 | 0.0 | 78.72 Neigh | 1.4206 | 1.4206 | 1.4206 | 0.0 | 13.91 Comm | 0.22761 | 0.22761 | 0.22761 | 0.0 | 2.23 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.01 Other | | 0.5243 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 276 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494958 -185.54028 -185.54028 -4.3234342 15.909511 -4.9590963 -23.920717 -185.54028 0 1495000 -185.54038 -185.54038 2.5056743 0.91624615 1.0198234 5.5809533 -185.54038 0 1495100 -185.54039 -185.54039 -0.046296399 -0.65604961 0.58849882 -0.071338405 -185.54039 0 1495200 -185.54039 -185.54039 0.016368718 0.088670312 -0.17512774 0.13556358 -185.54039 0 1495300 -185.54039 -185.54039 -0.10168264 -0.16537403 -0.094535199 -0.045138686 -185.54039 0 1495400 -185.54039 -185.54039 0.0019892268 0.002139906 0.0011538643 0.0026739101 -185.54039 0 1495476 -185.54039 -185.54039 0.00051736983 0.00066039649 0.00052262201 0.00036909099 -185.54039 0 Loop time of 6.98434 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.54028363 -185.540392965 -185.540392965 Force two-norm initial, final = 0.123164 4.66996e-06 Force max component initial, final = 0.0997536 2.75356e-06 Final line search alpha, max atom move = 1 2.75356e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7297 | 5.7297 | 5.7297 | 0.0 | 82.04 Neigh | 0.54176 | 0.54176 | 0.54176 | 0.0 | 7.76 Comm | 0.15579 | 0.15579 | 0.15579 | 0.0 | 2.23 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.02 Other | | 0.5558 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 94 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 : 1495476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495476 -185.53784 -185.53784 0.9788821 0.73751801 -0.99102986 3.1901582 -185.53784 0 1495500 -185.53785 -185.53785 -0.16219272 -0.5065708 -0.01680337 0.036796013 -185.53785 0 1495600 -185.53785 -185.53785 0.041130579 0.22988754 0.036497467 -0.14299327 -185.53785 0 1495700 -185.53785 -185.53785 0.034350102 0.044426046 -0.074190125 0.13281439 -185.53785 0 1495800 -185.53785 -185.53785 -0.08451842 -0.068172753 -0.024858362 -0.16052415 -185.53785 0 1495900 -185.53785 -185.53785 -0.012483792 -0.052124737 0.0055396953 0.0091336651 -185.53785 0 1496000 -185.53785 -185.53785 0.0029402664 0.0027169614 0.0036512874 0.0024525504 -185.53785 0 1496100 -185.53785 -185.53785 -1.2369743e-05 -1.0123938e-05 2.7567531e-05 -5.4552822e-05 -185.53785 0 1496200 -185.53785 -185.53785 2.378394e-08 1.3616091e-08 1.9426872e-08 3.8308858e-08 -185.53785 0 1496300 -185.53785 -185.53785 2.524421e-09 3.8138596e-09 1.1059266e-09 2.6534769e-09 -185.53785 0 1496400 -185.53785 -185.53785 -7.6226111e-10 5.411162e-11 -1.1851805e-09 -1.1557145e-09 -185.53785 0 1496500 -185.53785 -185.53785 6.5576047e-10 1.4515214e-10 9.9815486e-10 8.2397441e-10 -185.53785 0 1496553 -185.53785 -185.53785 -5.342371e-11 -3.2718636e-10 -2.5158198e-10 4.1849721e-10 -185.53785 0 Loop time of 13.5631 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.537840082 -185.537853138 -185.537853138 Force two-norm initial, final = 0.0159101 2.79208e-12 Force max component initial, final = 0.013303 1.74513e-12 Final line search alpha, max atom move = 1 1.74513e-12 Iterations, force evaluations = 1077 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.286 | 12.286 | 12.286 | 0.0 | 90.59 Neigh | 0.023456 | 0.023456 | 0.023456 | 0.0 | 0.17 Comm | 0.2691 | 0.2691 | 0.2691 | 0.0 | 1.98 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0022199 | 0.0022199 | 0.0022199 | 0.0 | 0.02 Other | | 0.9816 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496553 -185.51972 -185.51972 10.243328 -9.068316 5.3162439 34.482055 -185.51972 0 1496600 -185.51991 -185.51991 -1.4047321 -2.2158279 -0.99487502 -1.0034934 -185.51991 0 1496700 -185.51992 -185.51992 -0.16603392 -0.15624765 -0.26265855 -0.079195561 -185.51992 0 1496800 -185.51992 -185.51992 -0.22590916 -0.28523143 -0.40111984 0.0086237837 -185.51992 0 1496900 -185.51992 -185.51992 0.039003445 -0.026236573 0.023834909 0.119412 -185.51992 0 1497000 -185.51992 -185.51992 -0.0073002063 -0.0067542979 -0.0081184446 -0.0070278764 -185.51992 0 1497019 -185.51992 -185.51992 0.003002083 0.009788889 -0.0027562493 0.0019736092 -185.51992 0 Loop time of 6.33566 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.519716893 -185.519921526 -185.519921526 Force two-norm initial, final = 0.152686 4.33565e-05 Force max component initial, final = 0.143792 4.08272e-05 Final line search alpha, max atom move = 1 4.08272e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2748 | 5.2748 | 5.2748 | 0.0 | 83.26 Neigh | 0.48865 | 0.48865 | 0.48865 | 0.0 | 7.71 Comm | 0.14954 | 0.14954 | 0.14954 | 0.0 | 2.36 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.041742 | 0.041742 | 0.041742 | 0.0 | 0.66 Other | | 0.3808 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 1497019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497019 -185.488 -185.488 10.773928 -26.512673 4.1349621 54.699494 -185.488 0 1497100 -185.48851 -185.48851 0.53083042 0.66915523 0.44722373 0.4761123 -185.48851 0 1497200 -185.48852 -185.48852 0.95282843 0.5274704 0.86705859 1.4639563 -185.48852 0 1497300 -185.48852 -185.48852 0.2256905 0.17141503 0.16597281 0.33968365 -185.48852 0 1497400 -185.48852 -185.48852 -0.010212806 -0.26060826 0.042375008 0.18759483 -185.48852 0 1497500 -185.48852 -185.48852 -0.0026808875 0.0060031562 0.0048964372 -0.018942256 -185.48852 0 1497600 -185.48852 -185.48852 0.006381509 0.0048551053 0.0068144913 0.0074749302 -185.48852 0 1497700 -185.48852 -185.48852 0.003157432 0.004741678 0.0028055057 0.0019251124 -185.48852 0 1497800 -185.48852 -185.48852 -4.5412277e-05 8.508691e-05 3.4150827e-05 -0.00025547457 -185.48852 0 1497882 -185.48852 -185.48852 -3.9790442e-07 -1.8155968e-06 -2.0276558e-06 2.6495393e-06 -185.48852 0 Loop time of 11.357 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 = -185.48799713 -185.488524059 -185.488524059 Force two-norm initial, final = 0.258001 1.79385e-08 Force max component initial, final = 0.22812 1.10486e-08 Final line search alpha, max atom move = 1 1.10486e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8057 | 9.8057 | 9.8057 | 0.0 | 86.34 Neigh | 0.40753 | 0.40753 | 0.40753 | 0.0 | 3.59 Comm | 0.28454 | 0.28454 | 0.28454 | 0.0 | 2.51 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.034467 | 0.034467 | 0.034467 | 0.0 | 0.30 Other | | 0.8244 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 1497882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497882 -185.44611 -185.44611 6.1077612 -50.00262 -0.46196574 68.787869 -185.44611 0 1497900 -185.44683 -185.44683 -3.0824214 -5.4751016 1.3034567 -5.0756192 -185.44683 0 1498000 -185.44696 -185.44696 -0.17938728 -0.29309033 -0.22023352 -0.024838002 -185.44696 0 1498100 -185.44697 -185.44697 -0.017345207 0.10540269 -0.096188155 -0.061250156 -185.44697 0 1498200 -185.44697 -185.44697 0.0096987041 -0.30872655 -0.057375575 0.39519824 -185.44697 0 1498300 -185.44697 -185.44697 -7.2171557e-05 -0.00011622225 -0.00011203669 1.1744262e-05 -185.44697 0 1498383 -185.44697 -185.44697 1.0235503e-07 -8.6175565e-07 1.2543644e-06 -8.5543666e-08 -185.44697 0 Loop time of 6.86144 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.446109761 -185.446965969 -185.446965969 Force two-norm initial, final = 0.359472 1.52608e-08 Force max component initial, final = 0.286912 5.23187e-09 Final line search alpha, max atom move = 0.5 2.61594e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7028 | 5.7028 | 5.7028 | 0.0 | 83.11 Neigh | 0.71301 | 0.71301 | 0.71301 | 0.0 | 10.39 Comm | 0.13173 | 0.13173 | 0.13173 | 0.0 | 1.92 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.01 Other | | 0.3127 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 1498383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498383 -185.3975 -185.3975 8.5402221 -59.151715 5.7346212 79.03776 -185.3975 0 1498400 -185.39848 -185.39848 0.79986253 2.1428736 0.52057858 -0.26386456 -185.39848 0 1498500 -185.39862 -185.39862 1.1745498 -0.47406938 -0.14543024 4.1431491 -185.39862 0 1498600 -185.39865 -185.39865 0.96123331 -0.14360774 -0.28882719 3.3161349 -185.39865 0 1498700 -185.39866 -185.39866 0.58357576 -0.030941623 -0.035428278 1.8170972 -185.39866 0 1498800 -185.39866 -185.39866 0.28282133 0.24797609 0.2791239 0.321364 -185.39866 0 1498900 -185.39866 -185.39866 0.038953174 0.025487931 0.071727273 0.019644317 -185.39866 0 1499000 -185.39866 -185.39866 0.0012786815 -0.00099522913 0.0057326048 -0.00090133128 -185.39866 0 1499100 -185.39866 -185.39866 0.00874829 0.010229643 0.010820929 0.0051942981 -185.39866 0 1499200 -185.39866 -185.39866 2.9406765e-06 1.9351387e-05 -1.1372207e-05 8.428502e-07 -185.39866 0 1499300 -185.39866 -185.39866 1.6014879e-06 1.5667125e-06 1.3474115e-06 1.8903398e-06 -185.39866 0 1499400 -185.39866 -185.39866 -7.7655417e-09 3.0713229e-09 2.6229458e-08 -5.2597406e-08 -185.39866 0 1499500 -185.39866 -185.39866 -1.0199904e-10 -7.6599181e-10 1.8794957e-09 -1.419501e-09 -185.39866 0 1499503 -185.39866 -185.39866 -1.1503649e-10 7.9299757e-10 3.1037148e-10 -1.4484785e-09 -185.39866 0 Loop time of 16.561 on 1 procs for 1120 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.397499942 -185.39866455 -185.39866455 Force two-norm initial, final = 0.418139 7.97445e-12 Force max component initial, final = 0.329685 6.04073e-12 Final line search alpha, max atom move = 1 6.04073e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.941 | 12.941 | 12.941 | 0.0 | 78.14 Neigh | 1.9088 | 1.9088 | 1.9088 | 0.0 | 11.53 Comm | 0.55392 | 0.55392 | 0.55392 | 0.0 | 3.34 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0022995 | 0.0022995 | 0.0022995 | 0.0 | 0.01 Other | | 1.155 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 492 Dangerous builds = 422 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499503 -185.34611 -185.34611 15.793359 -58.019515 15.268785 90.130806 -185.34611 0 1499600 -185.34744 -185.34744 -1.7990617 -0.57671902 -3.3492064 -1.4712597 -185.34744 0 1499700 -185.34747 -185.34747 0.198547 0.22947605 0.19145343 0.17471152 -185.34747 0 1499800 -185.34747 -185.34747 -0.061584089 0.017770262 -0.082310568 -0.12021196 -185.34747 0 1499900 -185.34747 -185.34747 0.014027473 0.024525308 0.092418116 -0.074861004 -185.34747 0 1500000 -185.34747 -185.34747 0.0028696657 0.0071787523 0.0040868197 -0.0026565748 -185.34747 0 1500100 -185.34747 -185.34747 0.00044005166 -0.0016593692 0.0017270293 0.0012524949 -185.34747 0 1500141 -185.34747 -185.34747 -0.00014588645 -6.4290266e-05 -0.00030796424 -6.5404843e-05 -185.34747 0 Loop time of 8.82109 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.346112714 -185.347474176 -185.347474176 Force two-norm initial, final = 0.457763 1.57941e-06 Force max component initial, final = 0.376002 1.28475e-06 Final line search alpha, max atom move = 1 1.28475e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5984 | 7.5984 | 7.5984 | 0.0 | 86.14 Neigh | 0.50796 | 0.50796 | 0.50796 | 0.0 | 5.76 Comm | 0.19978 | 0.19978 | 0.19978 | 0.0 | 2.26 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0422 | 0.0422 | 0.0422 | 0.0 | 0.48 Other | | 0.4725 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 156 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 : 1500141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500141 -185.29579 -185.29579 17.604734 -53.878519 16.249408 90.443311 -185.29579 0 1500200 -185.2971 -185.2971 -1.9689625 -1.8151997 3.4198885 -7.5115763 -185.2971 0 1500300 -185.29715 -185.29715 1.2682777 0.77975607 0.62999867 2.3950783 -185.29715 0 1500400 -185.29717 -185.29717 1.4287323 0.8576445 0.91198776 2.5165645 -185.29717 0 1500500 -185.29717 -185.29717 0.41924705 -0.17344522 0.31374278 1.1174436 -185.29717 0 1500600 -185.29717 -185.29717 0.25675047 0.33317494 0.21296429 0.22411218 -185.29717 0 1500700 -185.29717 -185.29717 0.043849264 0.030725712 0.051010061 0.049812019 -185.29717 0 1500800 -185.29717 -185.29717 0.026270984 0.034291204 0.014360518 0.030161231 -185.29717 0 1500900 -185.29717 -185.29717 0.00055330307 -0.0029579471 0.00063816485 0.0039796914 -185.29717 0 1501000 -185.29717 -185.29717 5.5931917e-05 -9.114031e-06 -0.00015946675 0.00033637653 -185.29717 0 1501100 -185.29717 -185.29717 1.5642752e-05 -4.0573823e-05 8.0448133e-06 7.9457265e-05 -185.29717 0 1501200 -185.29717 -185.29717 1.9276938e-08 -3.1214819e-07 7.3537106e-07 -3.6539205e-07 -185.29717 0 1501284 -185.29717 -185.29717 3.9421968e-08 1.0678447e-08 7.7471648e-08 3.0115808e-08 -185.29717 0 Loop time of 16.1312 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 = -185.295790879 -185.29717102 -185.29717102 Force two-norm initial, final = 0.450561 3.52986e-10 Force max component initial, final = 0.377364 3.23251e-10 Final line search alpha, max atom move = 1 3.23251e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.893 | 12.893 | 12.893 | 0.0 | 79.93 Neigh | 1.6547 | 1.6547 | 1.6547 | 0.0 | 10.26 Comm | 0.50443 | 0.50443 | 0.50443 | 0.0 | 3.13 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0023351 | 0.0023351 | 0.0023351 | 0.0 | 0.01 Other | | 1.076 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 352 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501284 -185.24959 -185.24959 22.366758 -37.569052 12.376274 92.293053 -185.24959 0 1501300 -185.25065 -185.25065 2.8554302 1.2837304 10.142814 -2.8602537 -185.25065 0 1501400 -185.25088 -185.25088 0.62420751 3.7445548 -1.0236945 -0.84823779 -185.25088 0 1501500 -185.25089 -185.25089 0.06956653 -0.38012358 0.78221021 -0.19338704 -185.25089 0 1501600 -185.25089 -185.25089 -0.075787043 0.13250917 -0.58261173 0.22274143 -185.25089 0 1501700 -185.25089 -185.25089 -0.0026174526 -0.0061269961 -0.0017988739 7.3512102e-05 -185.25089 0 1501772 -185.25089 -185.25089 -0.00077441067 0.001219792 -0.0033777142 -0.00016530975 -185.25089 0 Loop time of 6.85548 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.249593683 -185.250891409 -185.250891409 Force two-norm initial, final = 0.424812 1.61257e-05 Force max component initial, final = 0.385162 1.40977e-05 Final line search alpha, max atom move = 1 1.40977e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6544 | 5.6544 | 5.6544 | 0.0 | 82.48 Neigh | 0.50733 | 0.50733 | 0.50733 | 0.0 | 7.40 Comm | 0.19423 | 0.19423 | 0.19423 | 0.0 | 2.83 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.021313 | 0.021313 | 0.021313 | 0.0 | 0.31 Other | | 0.478 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 140 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501772 -185.20982 -185.20982 14.15869 -42.622278 8.9149892 76.183359 -185.20982 0 1501800 -185.2106 -185.2106 -13.813697 -18.104693 -15.943971 -7.3924282 -185.2106 0 1501900 -185.21069 -185.21069 -3.498148 -4.7659976 -3.8733539 -1.8550924 -185.21069 0 1502000 -185.2107 -185.2107 0.064844822 0.15500151 -0.048468218 0.088001175 -185.2107 0 1502100 -185.2107 -185.2107 -0.0042938512 0.0016815076 -0.022083341 0.0075202792 -185.2107 0 1502200 -185.2107 -185.2107 -0.026790943 0.020367995 0.0379867 -0.13872752 -185.2107 0 1502300 -185.2107 -185.2107 -0.0034875741 0.0061089465 -0.00032783809 -0.016243831 -185.2107 0 1502400 -185.2107 -185.2107 -0.0010403299 0.0038501938 -0.002354587 -0.0046165966 -185.2107 0 1502500 -185.2107 -185.2107 3.9037802e-05 0.00029514942 0.00028225183 -0.00046028784 -185.2107 0 1502503 -185.2107 -185.2107 -3.402053e-08 -6.9165593e-05 6.9623472e-05 -5.5994038e-07 -185.2107 0 Loop time of 10.1489 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.20981652 -185.210701834 -185.210701834 Force two-norm initial, final = 0.371078 5.08818e-07 Force max component initial, final = 0.318012 2.90651e-07 Final line search alpha, max atom move = 1 2.90651e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.359 | 8.359 | 8.359 | 0.0 | 82.36 Neigh | 0.81327 | 0.81327 | 0.81327 | 0.0 | 8.01 Comm | 0.31279 | 0.31279 | 0.31279 | 0.0 | 3.08 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.01 Other | | 0.662 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 192 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 : 1502503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502503 -185.17808 -185.17808 11.257498 -39.563319 7.1558377 66.179974 -185.17808 0 1502600 -185.17865 -185.17865 -3.4419991 -2.3598945 -3.4562229 -4.5098799 -185.17865 0 1502700 -185.17866 -185.17866 -0.21460175 0.11686247 -0.69350915 -0.067158564 -185.17866 0 1502800 -185.17866 -185.17866 -0.052463952 -0.077543736 0.12205383 -0.20190195 -185.17866 0 1502900 -185.17866 -185.17866 0.054666567 0.21948675 -0.16917632 0.11368927 -185.17866 0 1503000 -185.17866 -185.17866 0.0083109571 0.10857997 -0.022601091 -0.061046012 -185.17866 0 1503100 -185.17866 -185.17866 0.032584541 -0.01992932 0.046359456 0.071323487 -185.17866 0 1503200 -185.17866 -185.17866 -0.083109328 -0.06691843 -0.15811036 -0.024299201 -185.17866 0 1503300 -185.17866 -185.17866 -0.0019407765 -0.0022866968 0.00022420716 -0.0037598399 -185.17866 0 1503353 -185.17866 -185.17866 8.2025375e-06 -1.9556415e-05 2.8963659e-05 1.5200368e-05 -185.17866 0 Loop time of 11.1573 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.178080809 -185.178662698 -185.178662698 Force two-norm initial, final = 0.32681 2.05998e-07 Force max component initial, final = 0.2763 1.20928e-07 Final line search alpha, max atom move = 1 1.20928e-07 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5569 | 9.5569 | 9.5569 | 0.0 | 85.66 Neigh | 0.51292 | 0.51292 | 0.51292 | 0.0 | 4.60 Comm | 0.4516 | 0.4516 | 0.4516 | 0.0 | 4.05 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.02213 | 0.02213 | 0.02213 | 0.0 | 0.20 Other | | 0.6134 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503353 -185.15578 -185.15578 13.928965 -25.774478 6.4424888 61.118884 -185.15578 0 1503400 -185.15615 -185.15615 -2.044503 -2.5204402 -0.89088142 -2.7221873 -185.15615 0 1503500 -185.1562 -185.1562 -0.5458174 -0.56151538 -0.63997499 -0.43596183 -185.1562 0 1503600 -185.15621 -185.15621 -0.15927077 -0.34789426 -0.10926984 -0.020648204 -185.15621 0 1503700 -185.15621 -185.15621 0.12395234 0.060516426 0.5453921 -0.2340515 -185.15621 0 1503800 -185.15621 -185.15621 -0.039109049 -0.0071885922 -0.088380713 -0.021757841 -185.15621 0 1503900 -185.15621 -185.15621 -0.0075072276 -0.010109593 0.00048932823 -0.012901418 -185.15621 0 1503935 -185.15621 -185.15621 0.0050484849 0.0047180401 0.0099204699 0.00050694478 -185.15621 0 Loop time of 7.96874 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.155784953 -185.156206728 -185.156206728 Force two-norm initial, final = 0.280504 4.6617e-05 Force max component initial, final = 0.2552 4.14269e-05 Final line search alpha, max atom move = 1 4.14269e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.482 | 6.482 | 6.482 | 0.0 | 81.34 Neigh | 0.7376 | 0.7376 | 0.7376 | 0.0 | 9.26 Comm | 0.24785 | 0.24785 | 0.24785 | 0.0 | 3.11 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.02 Other | | 0.4998 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 138 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503935 -185.14373 -185.14373 12.333469 -6.5763368 5.4677682 38.108976 -185.14373 0 1504000 -185.14387 -185.14387 -0.60390747 -3.0203938 0.53635103 0.67232032 -185.14387 0 1504100 -185.14389 -185.14389 -0.23689592 0.74780095 -0.32517348 -1.1333152 -185.14389 0 1504200 -185.14389 -185.14389 0.08873389 0.114221 0.24745151 -0.095470843 -185.14389 0 1504300 -185.14389 -185.14389 0.023633432 0.011434264 -0.012224214 0.071690248 -185.14389 0 1504400 -185.14389 -185.14389 0.034172846 -0.0035692167 0.094081576 0.012006178 -185.14389 0 1504500 -185.14389 -185.14389 0.001036508 -0.01963731 0.010499808 0.012247026 -185.14389 0 1504600 -185.14389 -185.14389 0.00073679597 0.0035080754 -0.0033988368 0.0021011493 -185.14389 0 1504669 -185.14389 -185.14389 -0.0018865715 -0.0030180252 -0.00083932834 -0.0018023608 -185.14389 0 Loop time of 9.59999 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.143729755 -185.143888057 -185.143888057 Force two-norm initial, final = 0.164507 1.80709e-05 Force max component initial, final = 0.159148 1.26061e-05 Final line search alpha, max atom move = 1 1.26061e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4688 | 8.4688 | 8.4688 | 0.0 | 88.22 Neigh | 0.3164 | 0.3164 | 0.3164 | 0.0 | 3.30 Comm | 0.17467 | 0.17467 | 0.17467 | 0.0 | 1.82 Output | 0.020675 | 0.020675 | 0.020675 | 0.0 | 0.22 Modify | 0.038337 | 0.038337 | 0.038337 | 0.0 | 0.40 Other | | 0.5811 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 1504669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504669 -185.14216 -185.14216 2.4254774 1.5214307 0.85571306 4.8992885 -185.14216 0 1504700 -185.14217 -185.14217 0.023401504 0.030916167 0.0081800628 0.031108282 -185.14217 0 1504800 -185.14217 -185.14217 -0.41913564 -0.44157594 -0.23294882 -0.58288216 -185.14217 0 1504900 -185.14217 -185.14217 0.022468483 -0.015885964 -0.011278066 0.094569481 -185.14217 0 1505000 -185.14217 -185.14217 0.047681714 -0.0067895148 -0.0032841702 0.15311883 -185.14217 0 1505100 -185.14217 -185.14217 0.019066555 0.039593855 0.034800384 -0.017194574 -185.14217 0 1505194 -185.14217 -185.14217 0.00037797869 -0.001090038 -0.0062119062 0.0084358803 -185.14217 0 Loop time of 6.64089 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.142163165 -185.14217241 -185.14217241 Force two-norm initial, final = 0.0225985 5.01518e-05 Force max component initial, final = 0.0204635 3.52356e-05 Final line search alpha, max atom move = 0.5 1.76178e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9609 | 5.9609 | 5.9609 | 0.0 | 89.76 Neigh | 0.028407 | 0.028407 | 0.028407 | 0.0 | 0.43 Comm | 0.14657 | 0.14657 | 0.14657 | 0.0 | 2.21 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.02 Other | | 0.5037 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505194 -185.15101 -185.15101 2.7388028 5.2526529 4.5162298 -1.5524743 -185.15101 0 1505200 -185.15103 -185.15103 0.23583574 -0.082944268 -0.090801115 0.8812526 -185.15103 0 1505300 -185.15105 -185.15105 -1.4215185 -0.86991891 -2.3831683 -1.0114682 -185.15105 0 1505400 -185.15105 -185.15105 -0.042154622 0.12064475 -0.022529551 -0.22457907 -185.15105 0 1505500 -185.15105 -185.15105 0.0020811003 0.018422335 -0.086733673 0.074554639 -185.15105 0 1505600 -185.15105 -185.15105 -0.040612226 -0.028093999 -0.027648784 -0.066093896 -185.15105 0 1505700 -185.15105 -185.15105 0.0088102172 0.033465831 0.021102271 -0.028137451 -185.15105 0 1505800 -185.15105 -185.15105 0.010224355 0.0085909644 0.004493 0.017589101 -185.15105 0 1505900 -185.15105 -185.15105 -0.13212336 -0.1431869 -0.20865535 -0.04452784 -185.15105 0 1506000 -185.15105 -185.15105 -0.010874408 -0.016083285 -0.009043967 -0.0074959737 -185.15105 0 1506032 -185.15105 -185.15105 -0.00043785054 -0.00042769733 -0.00057998203 -0.00030587225 -185.15105 0 Loop time of 10.6096 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 = -185.1510121 -185.151051197 -185.151051197 Force two-norm initial, final = 0.0318839 3.34209e-06 Force max component initial, final = 0.0219399 2.42256e-06 Final line search alpha, max atom move = 1 2.42256e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4542 | 9.4542 | 9.4542 | 0.0 | 89.11 Neigh | 0.018455 | 0.018455 | 0.018455 | 0.0 | 0.17 Comm | 0.17632 | 0.17632 | 0.17632 | 0.0 | 1.66 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0016842 | 0.0016842 | 0.0016842 | 0.0 | 0.02 Other | | 0.9586 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506032 -185.16927 -185.16927 1.6561134 27.127124 -3.9538109 -18.204973 -185.16927 0 1506100 -185.1694 -185.1694 -0.51188944 -1.2101553 -0.34953773 0.024024711 -185.1694 0 1506200 -185.1694 -185.1694 0.010106999 -0.12975387 0.17714949 -0.017074629 -185.1694 0 1506300 -185.1694 -185.1694 0.098361218 -0.094248771 0.092108229 0.2972242 -185.1694 0 1506400 -185.1694 -185.1694 0.12106873 0.20568944 0.031367696 0.12614904 -185.1694 0 1506500 -185.1694 -185.1694 0.01667827 0.012703412 0.01482222 0.022509178 -185.1694 0 1506600 -185.1694 -185.1694 -0.00035177394 -0.056900025 -0.018553802 0.074398505 -185.1694 0 1506700 -185.1694 -185.1694 0.0020640005 0.001092915 -0.00099681941 0.0060959058 -185.1694 0 1506800 -185.1694 -185.1694 -7.4568065e-05 0.00016248185 0.00011797521 -0.00050416126 -185.1694 0 1506861 -185.1694 -185.1694 3.058958e-06 -1.6058736e-05 3.9075102e-06 2.13281e-05 -185.1694 0 Loop time of 10.597 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.169274533 -185.169402557 -185.169402557 Force two-norm initial, final = 0.139616 2.47863e-07 Force max component initial, final = 0.11331 8.90934e-08 Final line search alpha, max atom move = 0.5 4.45467e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5221 | 9.5221 | 9.5221 | 0.0 | 89.86 Neigh | 0.07327 | 0.07327 | 0.07327 | 0.0 | 0.69 Comm | 0.31168 | 0.31168 | 0.31168 | 0.0 | 2.94 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 0.02 Other | | 0.688 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506861 -185.19669 -185.19669 -11.608258 33.008862 -13.64678 -54.186857 -185.19669 0 1506900 -185.19711 -185.19711 -8.2867506 -12.294628 -3.1902684 -9.3753556 -185.19711 0 1507000 -185.19716 -185.19716 0.16718563 0.13069917 0.13369003 0.23716769 -185.19716 0 1507100 -185.19716 -185.19716 0.29664686 0.42902961 -0.032905768 0.49381674 -185.19716 0 1507200 -185.19717 -185.19717 0.0080598118 0.10486041 -0.0088739728 -0.071806999 -185.19717 0 1507300 -185.19717 -185.19717 0.051335102 0.098459239 -0.11314707 0.16869314 -185.19717 0 1507400 -185.19717 -185.19717 -0.0058903617 -0.08983062 -0.038397761 0.1105573 -185.19717 0 1507500 -185.19717 -185.19717 -0.016722992 -0.020199361 -0.011002195 -0.018967419 -185.19717 0 1507600 -185.19717 -185.19717 0.00036537057 0.003019777 -0.001379927 -0.0005437383 -185.19717 0 1507700 -185.19717 -185.19717 0.00011084131 -0.00019965836 -3.0541461e-05 0.00056272375 -185.19717 0 1507800 -185.19717 -185.19717 9.2583928e-07 9.2205832e-07 9.6709055e-07 8.8836897e-07 -185.19717 0 1507900 -185.19717 -185.19717 1.1119576e-08 3.1122031e-08 1.1320749e-08 -9.0840532e-09 -185.19717 0 1508000 -185.19717 -185.19717 -9.4479217e-11 6.8586345e-10 -5.1578069e-10 -4.5352041e-10 -185.19717 0 1508100 -185.19717 -185.19717 6.5473437e-10 1.2982472e-09 1.2294369e-09 -5.6348099e-10 -185.19717 0 1508178 -185.19717 -185.19717 -1.2969952e-09 -7.7050321e-10 -2.3654051e-09 -7.5507737e-10 -185.19717 0 Loop time of 17.0873 on 1 procs for 1317 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.196685519 -185.197165795 -185.197165795 Force two-norm initial, final = 0.274017 1.21713e-11 Force max component initial, final = 0.226339 9.87981e-12 Final line search alpha, max atom move = 1 9.87981e-12 Iterations, force evaluations = 1317 2633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.059 | 15.059 | 15.059 | 0.0 | 88.13 Neigh | 0.69662 | 0.69662 | 0.69662 | 0.0 | 4.08 Comm | 0.31852 | 0.31852 | 0.31852 | 0.0 | 1.86 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.0026877 | 0.0026877 | 0.0026877 | 0.0 | 0.02 Other | | 1.01 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508178 -185.23262 -185.23262 -16.440039 36.178962 -15.592658 -69.906422 -185.23262 0 1508200 -185.23326 -185.23326 3.0768838 3.1141411 6.2557579 -0.13924739 -185.23326 0 1508300 -185.23341 -185.23341 0.17412038 0.28030984 0.72163584 -0.47958454 -185.23341 0 1508400 -185.23344 -185.23344 -0.069279722 -0.44875559 0.14376927 0.09714715 -185.23344 0 1508500 -185.23344 -185.23344 0.3750135 0.29082792 0.052499679 0.78171289 -185.23344 0 1508600 -185.23345 -185.23345 0.042518525 0.10421758 -0.25294896 0.27628695 -185.23345 0 1508700 -185.23345 -185.23345 -0.12399746 -0.10202717 -0.095523691 -0.17444152 -185.23345 0 1508800 -185.23345 -185.23345 0.083788826 0.10017307 0.084958481 0.066234923 -185.23345 0 1508900 -185.23345 -185.23345 0.0026919264 -0.013904935 0.0030146384 0.018966076 -185.23345 0 1509000 -185.23345 -185.23345 -0.0053623864 -0.001497013 0.00074473471 -0.015334881 -185.23345 0 1509100 -185.23345 -185.23345 0.021795538 0.016920524 0.025357529 0.02310856 -185.23345 0 1509200 -185.23345 -185.23345 -0.0027781873 -0.0051434083 -0.0047486208 0.0015574672 -185.23345 0 1509288 -185.23345 -185.23345 2.8126478e-05 -0.0011567256 0.0012661958 -2.5090828e-05 -185.23345 0 Loop time of 14.7607 on 1 procs for 1110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.232624934 -185.233446881 -185.233446881 Force two-norm initial, final = 0.339169 7.16727e-06 Force max component initial, final = 0.291954 5.28725e-06 Final line search alpha, max atom move = 1 5.28725e-06 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.339 | 12.339 | 12.339 | 0.0 | 83.60 Neigh | 0.7538 | 0.7538 | 0.7538 | 0.0 | 5.11 Comm | 0.42115 | 0.42115 | 0.42115 | 0.0 | 2.85 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.02265 | 0.02265 | 0.02265 | 0.0 | 0.15 Other | | 1.223 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 185 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 : 1509288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509288 -185.27615 -185.27615 -12.902758 45.841824 -10.458875 -74.091223 -185.27615 0 1509300 -185.27689 -185.27689 4.9684775 -12.598456 -5.5769907 33.080879 -185.27689 0 1509400 -185.27711 -185.27711 0.072660197 -0.45021966 0.34146852 0.32673173 -185.27711 0 1509500 -185.27713 -185.27713 0.0058010751 0.23551177 -0.084433119 -0.13367542 -185.27713 0 1509600 -185.27713 -185.27713 0.071242841 0.11117973 0.069394999 0.033153791 -185.27713 0 1509700 -185.27713 -185.27713 0.0025703872 -0.0060398289 0.011235884 0.0025151062 -185.27713 0 1509800 -185.27713 -185.27713 0.0086953486 0.019141858 7.8644906e-05 0.006865543 -185.27713 0 1509900 -185.27713 -185.27713 0.0048257034 -0.0013870344 0.007319913 0.0085442317 -185.27713 0 1510000 -185.27713 -185.27713 0.0039039061 0.0018261023 0.014283186 -0.0043975697 -185.27713 0 1510100 -185.27713 -185.27713 1.8455635e-06 7.720188e-06 5.2841489e-06 -7.4676462e-06 -185.27713 0 1510127 -185.27713 -185.27713 -0.00031659612 -0.00024538439 6.2481443e-05 -0.00076688541 -185.27713 0 Loop time of 11.3111 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.276152304 -185.277131695 -185.277131695 Force two-norm initial, final = 0.371232 3.37695e-06 Force max component initial, final = 0.309347 3.20233e-06 Final line search alpha, max atom move = 1 3.20233e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.508 | 9.508 | 9.508 | 0.0 | 84.06 Neigh | 0.78562 | 0.78562 | 0.78562 | 0.0 | 6.95 Comm | 0.28805 | 0.28805 | 0.28805 | 0.0 | 2.55 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0017762 | 0.0017762 | 0.0017762 | 0.0 | 0.02 Other | | 0.7273 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 163 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 : 1510127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510127 -185.32448 -185.32448 -28.611973 37.913369 -16.205535 -107.54375 -185.32448 0 1510200 -185.32586 -185.32586 -4.229369 -5.6705736 -3.9049706 -3.1125629 -185.32586 0 1510300 -185.32592 -185.32592 -3.6970237 -1.9941498 -2.6328432 -6.4640782 -185.32592 0 1510400 -185.32596 -185.32596 -1.9387763 -1.3619659 -1.1483233 -3.3060396 -185.32596 0 1510500 -185.32597 -185.32597 -1.3207999 -0.13224913 -0.90797509 -2.9221756 -185.32597 0 1510600 -185.32597 -185.32597 -0.43381256 -0.4839495 -0.36203269 -0.45545548 -185.32597 0 1510700 -185.32597 -185.32597 -0.087262985 -0.25099246 -0.085206933 0.074410442 -185.32597 0 1510800 -185.32597 -185.32597 -0.0088650135 -0.066091836 -0.0094666239 0.04896342 -185.32597 0 1510900 -185.32597 -185.32597 -0.085286201 0.073490986 0.040250587 -0.36960018 -185.32597 0 1511000 -185.32597 -185.32597 -0.0059422687 -0.0095876181 0.001393782 -0.0096329701 -185.32597 0 1511100 -185.32597 -185.32597 -0.0013554457 -0.00023704088 -0.00053742455 -0.0032918716 -185.32597 0 1511200 -185.32597 -185.32597 -3.6557454e-07 -8.1311965e-07 5.1589316e-07 -7.9949714e-07 -185.32597 0 1511300 -185.32597 -185.32597 -3.4552827e-07 -7.5739589e-07 -7.9316015e-07 5.1397121e-07 -185.32597 0 1511400 -185.32597 -185.32597 -1.933988e-07 -9.9598345e-07 -6.9669704e-07 1.1124841e-06 -185.32597 0 1511459 -185.32597 -185.32597 2.3827905e-08 -8.1600796e-08 1.0933164e-07 4.3752874e-08 -185.32597 0 Loop time of 18.7938 on 1 procs for 1332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.324479618 -185.325970925 -185.325970925 Force two-norm initial, final = 0.485848 7.771e-10 Force max component initial, final = 0.44894 4.56331e-10 Final line search alpha, max atom move = 1 4.56331e-10 Iterations, force evaluations = 1332 2663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.926 | 14.926 | 14.926 | 0.0 | 79.42 Neigh | 2.0859 | 2.0859 | 2.0859 | 0.0 | 11.10 Comm | 0.77248 | 0.77248 | 0.77248 | 0.0 | 4.11 Output | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.00 Modify | 0.0027425 | 0.0027425 | 0.0027425 | 0.0 | 0.01 Other | | 1.006 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 432 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511459 -185.37561 -185.37561 -21.169262 46.492381 -18.556468 -91.443698 -185.37561 0 1511500 -185.37685 -185.37685 2.7630234 4.6029626 3.0540923 0.63201519 -185.37685 0 1511600 -185.37694 -185.37694 3.2211916 1.5846974 1.929935 6.1489425 -185.37694 0 1511700 -185.37698 -185.37698 1.6013617 1.0433032 0.94828985 2.8124921 -185.37698 0 1511800 -185.37698 -185.37698 -0.054435101 -0.017103089 -0.0045684348 -0.14163378 -185.37698 0 1511900 -185.37698 -185.37698 -0.047301553 -0.011485669 -0.036101012 -0.09431798 -185.37698 0 1512000 -185.37698 -185.37698 0.00087502762 0.0039742775 -0.0056918839 0.0043426892 -185.37698 0 1512100 -185.37698 -185.37698 3.6301531e-05 0.00086690183 5.7961795e-05 -0.00081595903 -185.37698 0 1512170 -185.37698 -185.37698 1.1042099e-08 2.1959861e-07 -9.4020687e-08 -9.2451623e-08 -185.37698 0 Loop time of 10.7552 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.375609725 -185.376984588 -185.376984588 Force two-norm initial, final = 0.4409 2.28802e-08 Force max component initial, final = 0.381625 5.49681e-09 Final line search alpha, max atom move = 0.5 2.74841e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9062 | 7.9062 | 7.9062 | 0.0 | 73.51 Neigh | 1.7732 | 1.7732 | 1.7732 | 0.0 | 16.49 Comm | 0.38102 | 0.38102 | 0.38102 | 0.0 | 3.54 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.01 Other | | 0.693 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 370 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512170 -185.4252 -185.4252 -20.450458 46.60777 -11.315059 -96.644084 -185.4252 0 1512200 -185.42642 -185.42642 -1.1422095 -3.722498 -0.37983804 0.67570767 -185.42642 0 1512300 -185.42661 -185.42661 -1.6447894 -2.5130951 -2.7227235 0.30145045 -185.42661 0 1512400 -185.42664 -185.42664 -1.4829642 -2.9421562 -2.7972054 1.2904689 -185.42664 0 1512500 -185.42665 -185.42665 -0.27569081 -0.5753593 -0.57707062 0.3253575 -185.42665 0 1512600 -185.42665 -185.42665 0.42066169 0.27053684 0.35252471 0.63892352 -185.42665 0 1512700 -185.42665 -185.42665 0.020976941 -0.020633477 0.017950641 0.065613659 -185.42665 0 1512800 -185.42665 -185.42665 0.011445225 0.045484289 -0.045755239 0.034606626 -185.42665 0 1512900 -185.42665 -185.42665 -0.015667541 -0.0052853976 -0.025821542 -0.015895682 -185.42665 0 1513000 -185.42665 -185.42665 0.00013551927 0.0019894945 -0.0025047013 0.00092176465 -185.42665 0 1513059 -185.42665 -185.42665 -1.2369069e-05 7.588095e-06 -7.9321057e-05 3.4625754e-05 -185.42665 0 Loop time of 13.0522 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.425197288 -185.426653692 -185.426653692 Force two-norm initial, final = 0.455611 4.21534e-07 Force max component initial, final = 0.403244 3.30931e-07 Final line search alpha, max atom move = 1 3.30931e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.384 | 10.384 | 10.384 | 0.0 | 79.55 Neigh | 1.4089 | 1.4089 | 1.4089 | 0.0 | 10.79 Comm | 0.45719 | 0.45719 | 0.45719 | 0.0 | 3.50 Output | 0.0167 | 0.0167 | 0.0167 | 0.0 | 0.13 Modify | 0.0017896 | 0.0017896 | 0.0017896 | 0.0 | 0.01 Other | | 0.784 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22469 ave 22469 max 22469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22469 Ave neighs/atom = 193.698 Neighbor list builds = 394 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513059 -185.47037 -185.47037 -12.717985 46.803398 -6.8265213 -78.130832 -185.47037 0 1513100 -185.47132 -185.47132 1.9122151 3.3215077 3.4100255 -0.99488779 -185.47132 0 1513200 -185.47138 -185.47138 1.6569131 3.8318372 3.9152956 -2.7763934 -185.47138 0 1513300 -185.47143 -185.47143 1.0193564 -0.086083461 1.526337 1.6178158 -185.47143 0 1513400 -185.47143 -185.47143 -0.017419938 -0.061325775 -0.092830529 0.10189649 -185.47143 0 1513500 -185.47144 -185.47144 0.28751899 0.11266876 0.21365173 0.53623647 -185.47144 0 1513600 -185.47144 -185.47144 0.14090526 0.18792656 0.22308004 0.011709186 -185.47144 0 1513700 -185.47144 -185.47144 -0.071782 -0.15937744 -0.17651025 0.12054169 -185.47144 0 1513800 -185.47144 -185.47144 -0.0017441292 -0.0044657176 0.0087977277 -0.0095643977 -185.47144 0 1513900 -185.47144 -185.47144 -0.011433457 0.017107992 -0.0066066822 -0.044801679 -185.47144 0 1514000 -185.47144 -185.47144 0.00086537053 0.0012604323 0.0026488646 -0.0013131853 -185.47144 0 1514100 -185.47144 -185.47144 0.00091902495 0.00099583379 0.00088677861 0.00087446246 -185.47144 0 1514136 -185.47144 -185.47144 2.3173916e-07 -6.1788034e-07 -1.6096023e-06 2.9227002e-06 -185.47144 0 Loop time of 15.2726 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.470369804 -185.471435992 -185.471435992 Force two-norm initial, final = 0.386006 3.43212e-07 Force max component initial, final = 0.325928 7.87754e-08 Final line search alpha, max atom move = 1 7.87754e-08 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 80.00 Neigh | 1.5368 | 1.5368 | 1.5368 | 0.0 | 10.06 Comm | 0.43241 | 0.43241 | 0.43241 | 0.0 | 2.83 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.022678 | 0.022678 | 0.022678 | 0.0 | 0.15 Other | | 1.062 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 362 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514136 -185.50718 -185.50718 -12.069643 36.960162 -5.2319168 -67.937174 -185.50718 0 1514200 -185.50787 -185.50787 -3.0491549 -0.92666875 -4.7657795 -3.4550164 -185.50787 0 1514300 -185.50792 -185.50792 0.42803297 0.25419408 1.8352273 -0.80532242 -185.50792 0 1514400 -185.50793 -185.50793 0.065940049 -0.043471418 -0.085047677 0.32633924 -185.50793 0 1514500 -185.50793 -185.50793 -0.20973482 -0.097543774 -0.18380917 -0.34785152 -185.50793 0 1514600 -185.50793 -185.50793 -0.00026165551 0.002646066 0.0072991848 -0.010730217 -185.50793 0 1514700 -185.50793 -185.50793 1.793234e-06 8.4049994e-05 -6.2912969e-05 -1.5757323e-05 -185.50793 0 1514800 -185.50793 -185.50793 -1.0903772e-08 5.4077626e-08 3.3492117e-08 -1.2028106e-07 -185.50793 0 1514900 -185.50793 -185.50793 -1.470611e-08 4.6241428e-09 4.9342568e-09 -5.3676731e-08 -185.50793 0 1515000 -185.50793 -185.50793 1.4780103e-09 2.2094697e-09 7.6230945e-10 1.4622518e-09 -185.50793 0 1515001 -185.50793 -185.50793 -2.1680671e-10 -2.9356677e-10 -2.5676411e-10 -1.0008926e-10 -185.50793 0 Loop time of 11.2926 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.507179416 -185.507925577 -185.507925577 Force two-norm initial, final = 0.327197 4.06206e-12 Force max component initial, final = 0.283359 1.22399e-12 Final line search alpha, max atom move = 1 1.22399e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8281 | 9.8281 | 9.8281 | 0.0 | 87.03 Neigh | 0.30825 | 0.30825 | 0.30825 | 0.0 | 2.73 Comm | 0.407 | 0.407 | 0.407 | 0.0 | 3.60 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.02225 | 0.02225 | 0.02225 | 0.0 | 0.20 Other | | 0.7267 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 1515001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515001 -185.5316 -185.5316 -7.8884391 22.736585 -3.9637263 -42.438176 -185.5316 0 1515100 -185.53191 -185.53191 0.078490729 0.015013707 0.52538129 -0.30492281 -185.53191 0 1515200 -185.53192 -185.53192 0.040317587 0.10409435 -0.035836598 0.052695006 -185.53192 0 1515300 -185.53192 -185.53192 -0.025766882 0.028330573 -0.04710102 -0.058530198 -185.53192 0 1515400 -185.53192 -185.53192 0.0027806334 -0.017207234 0.0054074511 0.020141683 -185.53192 0 1515473 -185.53192 -185.53192 1.0091709e-05 -0.0029630588 0.0049555817 -0.0019622479 -185.53192 0 Loop time of 6.33693 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.531596406 -185.531917468 -185.531917468 Force two-norm initial, final = 0.204332 2.58276e-05 Force max component initial, final = 0.176985 2.06665e-05 Final line search alpha, max atom move = 1 2.06665e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4217 | 5.4217 | 5.4217 | 0.0 | 85.56 Neigh | 0.38305 | 0.38305 | 0.38305 | 0.0 | 6.04 Comm | 0.14444 | 0.14444 | 0.14444 | 0.0 | 2.28 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.02 Other | | 0.3866 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1515473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515473 -185.54087 -185.54087 -2.8728906 8.3261968 -0.1253782 -16.81949 -185.54087 0 1515500 -185.54092 -185.54092 -0.60552627 -0.83789066 -0.41676561 -0.56192256 -185.54092 0 1515600 -185.54093 -185.54093 -0.13911414 0.25919039 -0.14026469 -0.53626811 -185.54093 0 1515700 -185.54093 -185.54093 0.0083366101 0.0098499101 0.018507119 -0.0033471984 -185.54093 0 1515800 -185.54093 -185.54093 0.012546993 0.022788189 0.0080354167 0.0068173737 -185.54093 0 1515900 -185.54093 -185.54093 0.0025099747 -0.0015114931 2.8740382e-05 0.0090126767 -185.54093 0 1516000 -185.54093 -185.54093 1.5276276e-05 9.5787005e-06 1.4979205e-05 2.1270921e-05 -185.54093 0 1516100 -185.54093 -185.54093 7.0024654e-06 1.1491105e-05 1.7412246e-06 7.7750664e-06 -185.54093 0 1516200 -185.54093 -185.54093 -1.4239658e-09 7.4011653e-09 -7.2331915e-09 -4.4398711e-09 -185.54093 0 1516290 -185.54093 -185.54093 -1.4278104e-09 -1.4462604e-09 -2.0455453e-09 -7.9162544e-10 -185.54093 0 Loop time of 10.3522 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 = -185.540871146 -185.540929323 -185.540929323 Force two-norm initial, final = 0.0796093 1.52532e-11 Force max component initial, final = 0.0701393 8.53006e-12 Final line search alpha, max atom move = 1 8.53006e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2469 | 9.2469 | 9.2469 | 0.0 | 89.32 Neigh | 0.066596 | 0.066596 | 0.066596 | 0.0 | 0.64 Comm | 0.23285 | 0.23285 | 0.23285 | 0.0 | 2.25 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.02 Other | | 0.8038 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516290 -185.53407 -185.53407 6.5118684 -1.5157233 6.3041682 14.74716 -185.53407 0 1516300 -185.5341 -185.5341 0.90385875 -4.3553408 4.9287273 2.1381898 -185.5341 0 1516400 -185.53412 -185.53412 0.12338501 0.084554388 0.1464799 0.13912074 -185.53412 0 1516500 -185.53412 -185.53412 -0.16489066 -0.58392674 -0.11620076 0.20545552 -185.53412 0 1516600 -185.53412 -185.53412 -0.0056798932 -0.00097380458 -0.0251304 0.0090645253 -185.53412 0 1516700 -185.53412 -185.53412 -0.0062974372 -0.0079324123 -0.0053005148 -0.0056593846 -185.53412 0 1516800 -185.53412 -185.53412 -0.00017796996 -0.00015983285 4.7454866e-05 -0.00042153189 -185.53412 0 1516868 -185.53412 -185.53412 -9.3891297e-05 -0.0004514639 0.00010974751 6.0042497e-05 -185.53412 0 Loop time of 7.40577 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.534068589 -185.534117714 -185.534117714 Force two-norm initial, final = 0.0682751 1.96713e-06 Force max component initial, final = 0.0614958 1.88277e-06 Final line search alpha, max atom move = 1 1.88277e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.449 | 6.449 | 6.449 | 0.0 | 87.08 Neigh | 0.11682 | 0.11682 | 0.11682 | 0.0 | 1.58 Comm | 0.22843 | 0.22843 | 0.22843 | 0.0 | 3.08 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.02 Other | | 0.6101 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516868 -185.51229 -185.51229 7.4107615 -19.98738 5.3818192 36.837845 -185.51229 0 1516900 -185.51251 -185.51251 0.54690053 -0.54035565 -2.4916875 4.6727447 -185.51251 0 1517000 -185.51254 -185.51254 -1.7396802 -0.98887335 -1.2197612 -3.0104062 -185.51254 0 1517100 -185.51255 -185.51255 -1.0331016 -0.73689594 -0.58684934 -1.7755597 -185.51255 0 1517200 -185.51256 -185.51256 0.88248577 1.4111035 1.3927775 -0.15642373 -185.51256 0 1517300 -185.51256 -185.51256 -0.0087074996 0.0048095471 -0.0046232007 -0.026308845 -185.51256 0 1517400 -185.51256 -185.51256 -0.018915569 -0.013653088 -0.011351811 -0.031741809 -185.51256 0 1517500 -185.51256 -185.51256 0.0023446618 0.0061898734 0.0013683736 -0.00052426177 -185.51256 0 1517600 -185.51256 -185.51256 0.002030153 0.0020071124 0.0020233539 0.0020599926 -185.51256 0 1517641 -185.51256 -185.51256 -5.6899384e-05 -0.00046845081 0.0005811206 -0.00028336794 -185.51256 0 Loop time of 10.9831 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.512293453 -185.512555606 -185.512555606 Force two-norm initial, final = 0.178832 3.34282e-06 Force max component initial, final = 0.153623 2.42348e-06 Final line search alpha, max atom move = 1 2.42348e-06 Iterations, force evaluations = 773 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7836 | 8.7836 | 8.7836 | 0.0 | 79.97 Neigh | 1.282 | 1.282 | 1.282 | 0.0 | 11.67 Comm | 0.33276 | 0.33276 | 0.33276 | 0.0 | 3.03 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.017968 | 0.017968 | 0.017968 | 0.0 | 0.16 Other | | 0.5665 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 276 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517641 -185.47836 -185.47836 5.3358165 -41.92336 3.3996348 54.531174 -185.47836 0 1517700 -185.47889 -185.47889 0.31289971 -0.045326622 -0.20620322 1.190229 -185.47889 0 1517800 -185.47892 -185.47892 1.0939935 1.4098285 1.4677226 0.40442931 -185.47892 0 1517900 -185.47892 -185.47892 0.26029081 -0.026406703 0.42021408 0.38706505 -185.47892 0 1518000 -185.47892 -185.47892 0.044863633 0.026671516 0.034006272 0.07391311 -185.47892 0 1518100 -185.47892 -185.47892 -0.00016755405 -0.00018131769 -0.00015625765 -0.0001650868 -185.47892 0 1518200 -185.47892 -185.47892 -3.9531794e-06 1.3896865e-05 -2.6196435e-05 4.400318e-07 -185.47892 0 1518300 -185.47892 -185.47892 -1.9588987e-08 -7.8653912e-07 5.8621689e-07 1.4155528e-07 -185.47892 0 1518400 -185.47892 -185.47892 -7.8277226e-09 7.5821813e-09 -1.0320934e-08 -2.0744415e-08 -185.47892 0 1518409 -185.47892 -185.47892 -3.2155825e-11 -1.4659774e-09 -2.2232563e-09 3.5927661e-09 -185.47892 0 Loop time of 10.4488 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.478361828 -185.478924163 -185.478924163 Force two-norm initial, final = 0.291064 2.61721e-11 Force max component initial, final = 0.227431 1.49816e-11 Final line search alpha, max atom move = 1 1.49816e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7856 | 8.7856 | 8.7856 | 0.0 | 84.08 Neigh | 0.76229 | 0.76229 | 0.76229 | 0.0 | 7.30 Comm | 0.24002 | 0.24002 | 0.24002 | 0.0 | 2.30 Output | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.20 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.02 Other | | 0.6386 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 176 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 : 1518409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518409 -185.43537 -185.43537 8.4774458 -51.663271 5.2720753 71.823533 -185.43537 0 1518500 -185.43627 -185.43627 -4.3230774 -11.442376 1.2110284 -2.7378846 -185.43627 0 1518600 -185.4363 -185.4363 0.22514405 0.1980127 0.3686951 0.10872436 -185.4363 0 1518700 -185.4363 -185.4363 -0.16459026 0.083597084 -0.20134958 -0.37601827 -185.4363 0 1518764 -185.4363 -185.4363 8.4770869e-06 -1.4489628e-06 2.4817366e-05 2.0628574e-06 -185.4363 0 Loop time of 4.99362 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.43537427 -185.436304238 -185.436304238 Force two-norm initial, final = 0.374625 2.42819e-06 Force max component initial, final = 0.299567 5.27119e-07 Final line search alpha, max atom move = 0.5 2.63559e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.993 | 3.993 | 3.993 | 0.0 | 79.96 Neigh | 0.48739 | 0.48739 | 0.48739 | 0.0 | 9.76 Comm | 0.10773 | 0.10773 | 0.10773 | 0.0 | 2.16 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.01 Other | | 0.4047 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 109 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 : 1518764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518764 -185.38708 -185.38708 12.543855 -58.784004 13.423141 82.992429 -185.38708 0 1518800 -185.38817 -185.38817 4.6960357 15.716351 -4.2585095 2.6302654 -185.38817 0 1518900 -185.38827 -185.38827 0.68566939 1.7719303 1.6865746 -1.4014967 -185.38827 0 1519000 -185.38827 -185.38827 -0.033479698 0.0033512117 -0.055627328 -0.048162979 -185.38827 0 1519100 -185.38827 -185.38827 0.10738906 0.27500393 0.21242365 -0.16526039 -185.38827 0 1519200 -185.38827 -185.38827 0.023799873 0.025678936 -0.0075738288 0.053294512 -185.38827 0 1519300 -185.38827 -185.38827 -0.002597912 -0.0016509505 -0.0010354406 -0.005107345 -185.38827 0 1519400 -185.38827 -185.38827 0.0017566611 0.0013804388 0.00082714114 0.0030624034 -185.38827 0 1519490 -185.38827 -185.38827 -3.3867054e-07 -6.0492856e-08 -5.7740919e-07 -3.7810958e-07 -185.38827 0 Loop time of 9.8688 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.387081022 -185.388274982 -185.388274982 Force two-norm initial, final = 0.433436 2.37162e-08 Force max component initial, final = 0.346181 6.67971e-09 Final line search alpha, max atom move = 0.5 3.33986e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0866 | 8.0866 | 8.0866 | 0.0 | 81.94 Neigh | 1.095 | 1.095 | 1.095 | 0.0 | 11.10 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 1.28 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.02 Other | | 0.5587 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 168 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 : 1519490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519490 -185.41936 -185.41936 -0.48222643 3.182126 42.262009 -46.890814 -185.41936 0 1519500 -185.41972 -185.41972 -1.0387871 -2.152404 -1.4567616 0.49280443 -185.41972 0 1519600 -185.4198 -185.4198 1.0964267 2.0387129 1.452896 -0.20232868 -185.4198 0 1519700 -185.41982 -185.41982 0.79848328 1.7310784 1.5574788 -0.89310732 -185.41982 0 1519800 -185.41982 -185.41982 0.30402468 0.46617313 0.63121813 -0.18531723 -185.41982 0 1519900 -185.41983 -185.41983 0.099615512 0.078723858 0.17523899 0.044883692 -185.41983 0 1520000 -185.41983 -185.41983 0.041320203 0.074748983 0.029655105 0.01955652 -185.41983 0 1520100 -185.41983 -185.41983 0.033682024 0.016555642 0.040608067 0.043882362 -185.41983 0 1520200 -185.41983 -185.41983 0.1260754 0.14397301 0.082187948 0.15206523 -185.41983 0 1520300 -185.41983 -185.41983 0.0007188732 0.00046692997 0.0024874739 -0.00079778423 -185.41983 0 1520400 -185.41983 -185.41983 0.0002320271 0.00025790532 0.00025965927 0.00017851671 -185.41983 0 1520500 -185.41983 -185.41983 2.6080663e-06 3.1261704e-05 -1.4011371e-05 -9.4261338e-06 -185.41983 0 1520565 -185.41983 -185.41983 5.5766602e-08 3.4255665e-07 3.5248194e-07 -5.2773879e-07 -185.41983 0 Loop time of 14.8952 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 = -185.419356944 -185.419825952 -185.419825952 Force two-norm initial, final = 0.267005 5.34872e-09 Force max component initial, final = 0.19562 2.20197e-09 Final line search alpha, max atom move = 1 2.20197e-09 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.063 | 12.063 | 12.063 | 0.0 | 80.98 Neigh | 1.4805 | 1.4805 | 1.4805 | 0.0 | 9.94 Comm | 0.33804 | 0.33804 | 0.33804 | 0.0 | 2.27 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0021906 | 0.0021906 | 0.0021906 | 0.0 | 0.01 Other | | 1.011 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 310 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520565 -185.37331 -185.37331 7.4947642 -62.054857 9.6708659 74.868284 -185.37331 0 1520600 -185.37425 -185.37425 -1.7411959 -1.5237722 -2.0817246 -1.618091 -185.37425 0 1520700 -185.37432 -185.37432 -1.1636716 -1.9755192 -1.3615438 -0.1539517 -185.37432 0 1520800 -185.37434 -185.37434 -0.98280672 -1.5999997 -2.1906311 0.84221057 -185.37434 0 1520900 -185.37435 -185.37435 -0.58866107 -1.1581501 -1.0185989 0.4107657 -185.37435 0 1521000 -185.37435 -185.37435 -0.033093599 -0.050846539 -0.047346201 -0.0010880567 -185.37435 0 1521100 -185.37435 -185.37435 0.0075540212 0.0078924948 0.0038055484 0.01096402 -185.37435 0 1521200 -185.37435 -185.37435 0.0073745461 0.0064475864 0.027915917 -0.012239866 -185.37435 0 1521300 -185.37435 -185.37435 -4.4961337e-06 4.6416756e-05 -4.7762159e-05 -1.2142997e-05 -185.37435 0 1521333 -185.37435 -185.37435 -8.5088467e-07 1.1223603e-06 -2.48241e-06 -1.1926043e-06 -185.37435 0 Loop time of 11.5972 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.373313376 -185.374347792 -185.374347792 Force two-norm initial, final = 0.412799 2.71285e-07 Force max component initial, final = 0.31232 5.81933e-08 Final line search alpha, max atom move = 0.5 2.90967e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6903 | 8.6903 | 8.6903 | 0.0 | 74.93 Neigh | 1.7562 | 1.7562 | 1.7562 | 0.0 | 15.14 Comm | 0.41911 | 0.41911 | 0.41911 | 0.0 | 3.61 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 0.01 Other | | 0.7298 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 406 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521333 -185.32866 -185.32866 13.480516 -48.02537 9.7591579 78.70776 -185.32866 0 1521400 -185.32965 -185.32965 5.2823268 4.1028624 2.9822968 8.7618211 -185.32965 0 1521500 -185.32968 -185.32968 0.25769757 0.15666023 0.26295982 0.35347268 -185.32968 0 1521600 -185.32968 -185.32968 0.0036634133 0.02788481 -0.043779366 0.026884796 -185.32968 0 1521679 -185.32968 -185.32968 0.00012336108 -0.0014361032 7.0967023e-05 0.0017352194 -185.32968 0 Loop time of 4.80692 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.32866129 -185.329684991 -185.329684991 Force two-norm initial, final = 0.392225 1.40854e-05 Force max component initial, final = 0.328375 7.23833e-06 Final line search alpha, max atom move = 1 7.23833e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8697 | 3.8697 | 3.8697 | 0.0 | 80.50 Neigh | 0.47128 | 0.47128 | 0.47128 | 0.0 | 9.80 Comm | 0.1184 | 0.1184 | 0.1184 | 0.0 | 2.46 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.01 Other | | 0.3467 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 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 : 1521679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521679 -185.28801 -185.28801 20.356216 -35.819091 16.099959 80.787779 -185.28801 0 1521700 -185.28881 -185.28881 9.0230643 19.391802 -6.4498746 14.127266 -185.28881 0 1521800 -185.28896 -185.28896 0.26274043 0.3040947 0.22065069 0.26347589 -185.28896 0 1521900 -185.28896 -185.28896 -0.68363526 -0.61659701 -0.64685848 -0.7874503 -185.28896 0 1522000 -185.28896 -185.28896 0.19768528 0.4512225 0.39742702 -0.25559368 -185.28896 0 1522100 -185.28896 -185.28896 0.0084097967 0.0030135396 0.012849296 0.0093665548 -185.28896 0 1522200 -185.28896 -185.28896 -0.0016713291 -0.0040532585 0.0037924842 -0.0047532131 -185.28896 0 1522300 -185.28896 -185.28896 -0.00027914619 0.00076059268 -0.0017973255 0.00019929421 -185.28896 0 1522346 -185.28896 -185.28896 -0.00020287427 -0.00019838646 -0.00016664488 -0.00024359146 -185.28896 0 Loop time of 8.88305 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.288011483 -185.288964039 -185.288964039 Force two-norm initial, final = 0.37973 1.98412e-06 Force max component initial, final = 0.337098 1.01633e-06 Final line search alpha, max atom move = 1 1.01633e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3497 | 7.3497 | 7.3497 | 0.0 | 82.74 Neigh | 0.46644 | 0.46644 | 0.46644 | 0.0 | 5.25 Comm | 0.21367 | 0.21367 | 0.21367 | 0.0 | 2.41 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.25 Other | | 0.8311 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 109 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 : 1522346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522346 -185.25389 -185.25389 12.084495 -39.763813 11.535514 64.481784 -185.25389 0 1522400 -185.2545 -185.2545 -0.37446219 0.79162631 -0.58992434 -1.3250885 -185.2545 0 1522500 -185.25452 -185.25452 -1.5164101 -1.8946755 -2.2212767 -0.43327805 -185.25452 0 1522600 -185.25453 -185.25453 -1.2182041 -1.7265292 -1.3993736 -0.52870957 -185.25453 0 1522700 -185.25453 -185.25453 -0.49079803 -0.27440682 -1.1392507 -0.058736575 -185.25453 0 1522800 -185.25453 -185.25453 0.067506162 0.027193722 0.068130411 0.10719435 -185.25453 0 1522900 -185.25453 -185.25453 0.022636009 -0.057158461 0.019471558 0.10559493 -185.25453 0 1523000 -185.25453 -185.25453 0.029603566 0.053141081 0.022907701 0.012761915 -185.25453 0 1523100 -185.25453 -185.25453 0.0015103802 0.011394657 0.0011709571 -0.0080344738 -185.25453 0 1523200 -185.25453 -185.25453 2.0241003e-05 0.00024556002 -8.9338386e-05 -9.5498623e-05 -185.25453 0 1523300 -185.25453 -185.25453 9.5255245e-07 -2.864513e-07 4.0120791e-06 -8.6797048e-07 -185.25453 0 1523392 -185.25453 -185.25453 2.9905323e-07 2.4111089e-07 5.6032518e-07 9.5723604e-08 -185.25453 0 Loop time of 14.6768 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.253887459 -185.254533065 -185.254533065 Force two-norm initial, final = 0.32377 2.5898e-09 Force max component initial, final = 0.269111 2.33856e-09 Final line search alpha, max atom move = 1 2.33856e-09 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.925 | 11.925 | 11.925 | 0.0 | 81.25 Neigh | 1.5066 | 1.5066 | 1.5066 | 0.0 | 10.26 Comm | 0.34213 | 0.34213 | 0.34213 | 0.0 | 2.33 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0021672 | 0.0021672 | 0.0021672 | 0.0 | 0.01 Other | | 0.9007 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 329 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523392 -185.22787 -185.22787 7.1637877 -45.976968 8.9695471 58.498784 -185.22787 0 1523400 -185.22813 -185.22813 4.3687339 5.1375125 1.3169269 6.6517623 -185.22813 0 1523500 -185.22827 -185.22827 1.3321346 0.30408329 0.12712589 3.5651947 -185.22827 0 1523600 -185.22828 -185.22828 1.4144631 0.81448019 0.92970213 2.4992069 -185.22828 0 1523700 -185.22829 -185.22829 1.0123859 0.66613054 0.74149492 1.6295324 -185.22829 0 1523800 -185.22829 -185.22829 0.0092080214 -0.35110978 0.10337439 0.27535945 -185.22829 0 1523900 -185.22829 -185.22829 -0.15212413 -0.11161149 -0.1912553 -0.15350562 -185.22829 0 1524000 -185.22829 -185.22829 -0.045820235 -0.0043919471 -0.037391336 -0.095677423 -185.22829 0 1524100 -185.22829 -185.22829 -0.013946343 -0.027668727 -0.0014840345 -0.012686268 -185.22829 0 1524200 -185.22829 -185.22829 0.001619232 0.026685828 -0.0096854184 -0.012142713 -185.22829 0 1524300 -185.22829 -185.22829 0.00085345971 0.00059511368 -0.0013391072 0.0033043727 -185.22829 0 1524400 -185.22829 -185.22829 0.00033221051 0.00023253581 -0.0001224039 0.00088649963 -185.22829 0 1524441 -185.22829 -185.22829 -3.7139675e-06 -2.0629293e-05 -1.5802425e-06 1.1067633e-05 -185.22829 0 Loop time of 14.866 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 = -185.227868794 -185.228294627 -185.228294627 Force two-norm initial, final = 0.31512 2.30575e-07 Force max component initial, final = 0.244171 8.61319e-08 Final line search alpha, max atom move = 1 8.61319e-08 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.286 | 12.286 | 12.286 | 0.0 | 82.64 Neigh | 1.1625 | 1.1625 | 1.1625 | 0.0 | 7.82 Comm | 0.40534 | 0.40534 | 0.40534 | 0.0 | 2.73 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.0022042 | 0.0022042 | 0.0022042 | 0.0 | 0.01 Other | | 1.01 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 336 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524441 -185.21148 -185.21148 13.798647 -9.9494834 10.514204 40.831219 -185.21148 0 1524500 -185.21167 -185.21167 -2.390588 -3.6602094 0.58619712 -4.0977518 -185.21167 0 1524600 -185.21169 -185.21169 1.0312024 0.088994947 1.1463349 1.8582773 -185.21169 0 1524700 -185.21169 -185.21169 -0.16920471 -0.16413963 -0.25469085 -0.088783634 -185.21169 0 1524800 -185.21169 -185.21169 0.026270701 0.0065902858 0.045526683 0.026695133 -185.21169 0 1524900 -185.21169 -185.21169 0.00012970121 -0.00099432837 -0.00011234051 0.0014957725 -185.21169 0 1525000 -185.21169 -185.21169 1.9419804e-06 1.6276612e-06 1.7655807e-06 2.4326992e-06 -185.21169 0 1525100 -185.21169 -185.21169 1.7763903e-07 2.6873882e-07 6.3012196e-08 2.0116608e-07 -185.21169 0 1525200 -185.21169 -185.21169 5.2706222e-09 -5.8676424e-09 -1.7818208e-08 3.9497717e-08 -185.21169 0 1525297 -185.21169 -185.21169 3.9279487e-10 2.4380494e-10 5.3104335e-10 4.0353631e-10 -185.21169 0 Loop time of 11.1558 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 = -185.211478761 -185.211690219 -185.211690219 Force two-norm initial, final = 0.182819 3.54166e-12 Force max component initial, final = 0.170441 2.21695e-12 Final line search alpha, max atom move = 1 2.21695e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3931 | 9.3931 | 9.3931 | 0.0 | 84.20 Neigh | 0.51512 | 0.51512 | 0.51512 | 0.0 | 4.62 Comm | 0.41405 | 0.41405 | 0.41405 | 0.0 | 3.71 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.018125 | 0.018125 | 0.018125 | 0.0 | 0.16 Other | | 0.8151 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525297 -185.20514 -185.20514 16.257441 8.3669577 8.2878886 32.117477 -185.20514 0 1525300 -185.20515 -185.20515 2.7843567 2.6434105 2.7102941 2.9993655 -185.20515 0 1525400 -185.20525 -185.20525 0.21353033 1.7512186 0.31749398 -1.4281216 -185.20525 0 1525500 -185.20526 -185.20526 -0.01240863 -0.18460947 0.35252495 -0.20514137 -185.20526 0 1525600 -185.20526 -185.20526 -0.025637969 -0.03688354 0.069974494 -0.11000486 -185.20526 0 1525700 -185.20526 -185.20526 0.16853139 -0.24230765 0.27236568 0.47553615 -185.20526 0 1525800 -185.20526 -185.20526 0.0027014526 -0.10081439 -0.034944736 0.14386348 -185.20526 0 1525900 -185.20526 -185.20526 -0.013704278 0.020344829 -0.0032873719 -0.058170291 -185.20526 0 1526000 -185.20526 -185.20526 0.0016160916 -0.41172157 0.22589126 0.19067858 -185.20526 0 1526100 -185.20526 -185.20526 -0.035925404 -0.025538232 -0.052580115 -0.029657865 -185.20526 0 1526200 -185.20526 -185.20526 -0.00062886564 -0.00050174725 -0.00096764102 -0.00041720866 -185.20526 0 1526300 -185.20526 -185.20526 -3.3860831e-06 4.9728283e-07 -2.7909601e-06 -7.8645719e-06 -185.20526 0 1526354 -185.20526 -185.20526 -2.2664736e-07 7.6193688e-07 5.5120338e-07 -1.9930824e-06 -185.20526 0 Loop time of 13.6475 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.205144139 -185.205259048 -185.205259048 Force two-norm initial, final = 0.143692 9.66999e-09 Force max component initial, final = 0.134087 8.32127e-09 Final line search alpha, max atom move = 1 8.32127e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.948 | 11.948 | 11.948 | 0.0 | 87.55 Neigh | 0.36637 | 0.36637 | 0.36637 | 0.0 | 2.68 Comm | 0.37863 | 0.37863 | 0.37863 | 0.0 | 2.77 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.043041 | 0.043041 | 0.043041 | 0.0 | 0.32 Other | | 0.911 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 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 : 1526354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526354 -185.209 -185.209 -3.5913225 -3.0457634 -1.8709006 -5.8573035 -185.209 0 1526400 -185.20901 -185.20901 0.46390318 0.65017869 0.5633029 0.17822795 -185.20901 0 1526500 -185.20901 -185.20901 0.0047085572 -0.03649224 0.055666441 -0.0050485287 -185.20901 0 1526600 -185.20901 -185.20901 -0.00047444912 -0.0092369232 0.0075669641 0.00024661176 -185.20901 0 1526698 -185.20901 -185.20901 -0.00010881081 2.4562407e-05 -0.00030743064 -4.3564213e-05 -185.20901 0 Loop time of 4.4032 on 1 procs for 344 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 = -185.208997974 -185.20900823 -185.20900823 Force two-norm initial, final = 0.0293654 2.38261e-06 Force max component initial, final = 0.0244572 1.28364e-06 Final line search alpha, max atom move = 1 1.28364e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9075 | 3.9075 | 3.9075 | 0.0 | 88.74 Neigh | 0.04853 | 0.04853 | 0.04853 | 0.0 | 1.10 Comm | 0.096273 | 0.096273 | 0.096273 | 0.0 | 2.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.02112 | 0.02112 | 0.02112 | 0.0 | 0.48 Other | | 0.3297 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 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 : 1526698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526698 -185.22208 -185.22208 -4.6585425 13.41678 -4.5416258 -22.850782 -185.22208 0 1526700 -185.22209 -185.22209 -2.0355969 -3.5206807 -2.737383 0.1512732 -185.22209 0 1526800 -185.22217 -185.22217 -1.08563 -0.71394444 -0.61193436 -1.9310112 -185.22217 0 1526900 -185.22217 -185.22217 0.0047171423 -0.0077296006 -0.013662093 0.03554312 -185.22217 0 1527000 -185.22217 -185.22217 -0.011094674 0.017077524 -0.041137964 -0.0092235818 -185.22217 0 1527100 -185.22217 -185.22217 0.0051374298 0.0067640285 0.0051563973 0.0034918636 -185.22217 0 1527152 -185.22217 -185.22217 4.3904273e-05 7.0043245e-05 3.904626e-05 2.2623316e-05 -185.22217 0 Loop time of 5.86206 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 = -185.222084978 -185.222172538 -185.222172538 Force two-norm initial, final = 0.113797 7.33086e-07 Force max component initial, final = 0.0954103 2.92423e-07 Final line search alpha, max atom move = 1 2.92423e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2512 | 5.2512 | 5.2512 | 0.0 | 89.58 Neigh | 0.14368 | 0.14368 | 0.14368 | 0.0 | 2.45 Comm | 0.12395 | 0.12395 | 0.12395 | 0.0 | 2.11 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.02 Other | | 0.3421 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 33 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 : 1527152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527152 -185.244 -185.244 -3.4899251 27.988393 -9.5823706 -28.875798 -185.244 0 1527200 -185.2442 -185.2442 -1.0677797 0.95542989 -0.94942525 -3.2093436 -185.2442 0 1527300 -185.24422 -185.24422 0.050759964 0.095245813 0.05152491 0.0055091681 -185.24422 0 1527400 -185.24422 -185.24422 -0.28893451 -0.24012838 -0.21774292 -0.40893223 -185.24422 0 1527488 -185.24422 -185.24422 -0.0067637022 -0.0091110747 -0.0030328345 -0.0081471976 -185.24422 0 Loop time of 4.6849 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.244003075 -185.244219619 -185.244219619 Force two-norm initial, final = 0.175328 5.53709e-05 Force max component initial, final = 0.120561 3.80333e-05 Final line search alpha, max atom move = 1 3.80333e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9335 | 3.9335 | 3.9335 | 0.0 | 83.96 Neigh | 0.32815 | 0.32815 | 0.32815 | 0.0 | 7.00 Comm | 0.13821 | 0.13821 | 0.13821 | 0.0 | 2.95 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.01 Other | | 0.2842 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527488 -185.27462 -185.27462 -16.710887 29.729229 -11.577171 -68.284718 -185.27462 0 1527500 -185.27505 -185.27505 4.7885512 -17.022118 10.044811 21.342961 -185.27505 0 1527600 -185.27523 -185.27523 -0.97403208 -0.29837629 -1.145884 -1.4778359 -185.27523 0 1527700 -185.27524 -185.27524 -0.13080992 -0.26604811 0.01840693 -0.14478858 -185.27524 0 1527800 -185.27524 -185.27524 0.12734387 0.37572666 -0.22723088 0.23353583 -185.27524 0 1527900 -185.27524 -185.27524 -0.0012870529 -0.0016194887 0.00087304917 -0.0031147193 -185.27524 0 1528000 -185.27524 -185.27524 0.00015020334 -0.00013623727 -0.00025422788 0.00084107517 -185.27524 0 1528100 -185.27524 -185.27524 -0.00010552058 -0.00014002269 3.8133528e-05 -0.00021467258 -185.27524 0 1528175 -185.27524 -185.27524 0.00013572399 6.6611844e-05 0.00016078833 0.00017977179 -185.27524 0 Loop time of 9.12211 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.274620142 -185.275241648 -185.275241648 Force two-norm initial, final = 0.317903 1.04578e-06 Force max component initial, final = 0.285087 7.50604e-07 Final line search alpha, max atom move = 1 7.50604e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9506 | 7.9506 | 7.9506 | 0.0 | 87.16 Neigh | 0.38335 | 0.38335 | 0.38335 | 0.0 | 4.20 Comm | 0.23437 | 0.23437 | 0.23437 | 0.0 | 2.57 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.021822 | 0.021822 | 0.021822 | 0.0 | 0.24 Other | | 0.5318 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 1528175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528175 -185.31247 -185.31247 -4.7925331 45.707845 -11.582383 -48.503061 -185.31247 0 1528200 -185.31302 -185.31302 -1.0639012 -1.9311929 0.39620907 -1.6567199 -185.31302 0 1528300 -185.31315 -185.31315 -0.48534181 1.1048341 -2.3444826 -0.21637699 -185.31315 0 1528400 -185.31317 -185.31317 0.15482014 0.15333732 0.09697936 0.21414373 -185.31317 0 1528500 -185.31317 -185.31317 0.076185553 0.13405809 0.12578647 -0.031287897 -185.31317 0 1528600 -185.31317 -185.31317 -0.066496324 0.018927536 -0.11698659 -0.10142991 -185.31317 0 1528700 -185.31317 -185.31317 0.014478025 -0.025202358 -0.03536249 0.10399892 -185.31317 0 1528800 -185.31317 -185.31317 -0.0026585803 -0.042770561 0.032050906 0.0027439139 -185.31317 0 1528900 -185.31317 -185.31317 0.039995084 0.040329389 0.032193731 0.047462133 -185.31317 0 1529000 -185.31317 -185.31317 0.030654447 0.0027083167 0.033131643 0.056123382 -185.31317 0 1529100 -185.31317 -185.31317 -0.026185941 0.00095252915 -0.061150445 -0.018359907 -185.31317 0 1529200 -185.31317 -185.31317 -0.0048531075 0.016222193 -0.014591118 -0.016190398 -185.31317 0 1529300 -185.31317 -185.31317 0.00054707072 0.00043590389 -0.00048071054 0.0016860188 -185.31317 0 1529346 -185.31317 -185.31317 2.7652106e-05 -0.00035974436 0.00015043489 0.00029226578 -185.31317 0 Loop time of 15.5034 on 1 procs for 1171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.312473921 -185.313169175 -185.313169175 Force two-norm initial, final = 0.28712 2.48948e-06 Force max component initial, final = 0.202462 1.50104e-06 Final line search alpha, max atom move = 1 1.50104e-06 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.176 | 13.176 | 13.176 | 0.0 | 84.99 Neigh | 0.74549 | 0.74549 | 0.74549 | 0.0 | 4.81 Comm | 0.38237 | 0.38237 | 0.38237 | 0.0 | 2.47 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0023475 | 0.0023475 | 0.0023475 | 0.0 | 0.02 Other | | 1.197 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 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 : 1529346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529346 -185.35558 -185.35558 -16.720088 40.517036 -17.245188 -73.43211 -185.35558 0 1529400 -185.35646 -185.35646 7.5200814 6.8382487 6.3528867 9.3691088 -185.35646 0 1529500 -185.35652 -185.35652 1.7114569 0.64549557 0.8753231 3.6135521 -185.35652 0 1529600 -185.35655 -185.35655 1.8354339 1.0878667 0.96840449 3.4500305 -185.35655 0 1529700 -185.35656 -185.35656 0.1206536 -0.73143357 -0.54115845 1.6345528 -185.35656 0 1529800 -185.35656 -185.35656 0.052146049 0.15236017 0.21829158 -0.21421361 -185.35656 0 1529900 -185.35656 -185.35656 -0.14870298 -0.14032737 -0.056263442 -0.24951814 -185.35656 0 1530000 -185.35656 -185.35656 -0.094388013 -0.052438616 -0.032756968 -0.19796845 -185.35656 0 1530100 -185.35656 -185.35656 -0.023478323 0.0027215295 -0.057177396 -0.015979102 -185.35656 0 1530200 -185.35656 -185.35656 -0.0118851 0.014655754 -0.022617605 -0.027693448 -185.35656 0 1530300 -185.35656 -185.35656 -0.00014272594 -0.00069472192 -0.0010777293 0.0013442734 -185.35656 0 1530400 -185.35656 -185.35656 1.1677283e-05 1.4615006e-05 1.8172449e-05 2.2443935e-06 -185.35656 0 1530444 -185.35656 -185.35656 3.552098e-07 2.5219332e-07 4.3047617e-07 3.8295991e-07 -185.35656 0 Loop time of 16.3105 on 1 procs for 1098 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.355582548 -185.356561646 -185.356561646 Force two-norm initial, final = 0.362317 3.66274e-09 Force max component initial, final = 0.306465 1.79647e-09 Final line search alpha, max atom move = 1 1.79647e-09 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.417 | 12.417 | 12.417 | 0.0 | 76.13 Neigh | 2.2875 | 2.2875 | 2.2875 | 0.0 | 14.02 Comm | 0.47176 | 0.47176 | 0.47176 | 0.0 | 2.89 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.03909 | 0.03909 | 0.03909 | 0.0 | 0.24 Other | | 1.095 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 490 Dangerous builds = 386 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530444 -185.40114 -185.40114 -15.29482 51.34156 -16.717533 -80.508488 -185.40114 0 1530500 -185.40224 -185.40224 -6.3354718 -10.325418 -7.8378805 -0.84311708 -185.40224 0 1530600 -185.4023 -185.4023 -2.1240184 -4.2215505 -4.4987588 2.3482541 -185.4023 0 1530700 -185.40234 -185.40234 -1.0107858 -2.0291355 -1.7953448 0.79212292 -185.40234 0 1530800 -185.40235 -185.40235 0.23597039 0.17050194 0.32630453 0.2111047 -185.40235 0 1530900 -185.40235 -185.40235 0.0074771335 -0.031433494 -0.081264889 0.13512978 -185.40235 0 1531000 -185.40235 -185.40235 0.0058239063 -0.060733141 0.10781112 -0.029606264 -185.40235 0 1531100 -185.40235 -185.40235 0.018094039 -0.054799615 -0.00209296 0.11117469 -185.40235 0 1531200 -185.40235 -185.40235 -0.027247404 0.011017895 -0.05428315 -0.038476957 -185.40235 0 1531300 -185.40235 -185.40235 -0.0062073386 -0.021380402 0.0017797862 0.00097859954 -185.40235 0 1531400 -185.40235 -185.40235 -0.010599891 -0.043798564 0.024812432 -0.01281354 -185.40235 0 1531470 -185.40235 -185.40235 -0.0024061677 -0.00048462505 -0.0029885847 -0.0037452933 -185.40235 0 Loop time of 15.1568 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 = -185.401140255 -185.402347904 -185.402347904 Force two-norm initial, final = 0.409437 3.90391e-05 Force max component initial, final = 0.335936 1.56304e-05 Final line search alpha, max atom move = 1 1.56304e-05 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.733 | 11.733 | 11.733 | 0.0 | 77.41 Neigh | 2.1106 | 2.1106 | 2.1106 | 0.0 | 13.92 Comm | 0.37038 | 0.37038 | 0.37038 | 0.0 | 2.44 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0021527 | 0.0021527 | 0.0021527 | 0.0 | 0.01 Other | | 0.9404 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 454 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531470 -185.44582 -185.44582 -10.615405 50.467529 -17.575327 -64.738416 -185.44582 0 1531500 -185.44668 -185.44668 4.4748497 -6.6802017 -0.99057914 21.09533 -185.44668 0 1531600 -185.44678 -185.44678 -0.83158124 -1.4740116 -1.3336869 0.31295475 -185.44678 0 1531700 -185.44679 -185.44679 -0.65873514 -1.2012737 -1.413462 0.63853023 -185.44679 0 1531800 -185.4468 -185.4468 -0.75240693 -1.2791483 -1.2142461 0.23617364 -185.4468 0 1531900 -185.4468 -185.4468 -0.0096348114 -0.019196845 -0.020036944 0.010329355 -185.4468 0 1532000 -185.4468 -185.4468 -0.085371043 0.00086463353 -0.079936799 -0.17704096 -185.4468 0 1532100 -185.4468 -185.4468 0.0031451755 -0.0023020445 0.0040294776 0.0077080933 -185.4468 0 1532200 -185.4468 -185.4468 0.0029921331 0.0069559907 -0.0020494489 0.0040698575 -185.4468 0 1532300 -185.4468 -185.4468 5.18634e-07 6.4258458e-06 6.4710615e-06 -1.1341005e-05 -185.4468 0 1532400 -185.4468 -185.4468 2.8508804e-07 -1.0634603e-06 -1.1825138e-06 3.1012382e-06 -185.4468 0 1532500 -185.4468 -185.4468 -4.7678349e-09 7.5584715e-09 -7.0761864e-09 -1.478579e-08 -185.4468 0 1532574 -185.4468 -185.4468 -2.5132608e-09 -2.2668929e-10 -4.3841881e-09 -2.928905e-09 -185.4468 0 Loop time of 15.2812 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.445818544 -185.446796877 -185.446796877 Force two-norm initial, final = 0.355553 3.71354e-11 Force max component initial, final = 0.270077 1.82901e-11 Final line search alpha, max atom move = 1 1.82901e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.315 | 13.315 | 13.315 | 0.0 | 87.13 Neigh | 0.88922 | 0.88922 | 0.88922 | 0.0 | 5.82 Comm | 0.35449 | 0.35449 | 0.35449 | 0.0 | 2.32 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.0023437 | 0.0023437 | 0.0023437 | 0.0 | 0.02 Other | | 0.7199 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22481 ave 22481 max 22481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22481 Ave neighs/atom = 193.802 Neighbor list builds = 274 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532574 -185.48599 -185.48599 -15.175234 44.131484 -18.944921 -70.712265 -185.48599 0 1532600 -185.48674 -185.48674 1.8380005 -1.5459335 3.4501654 3.6097695 -185.48674 0 1532700 -185.48686 -185.48686 4.1434236 5.7091025 2.3603116 4.3608566 -185.48686 0 1532800 -185.48687 -185.48687 0.66620887 1.0460423 0.56638715 0.38619712 -185.48687 0 1532900 -185.48687 -185.48687 0.039598042 0.12883521 0.1086152 -0.11865628 -185.48687 0 1533000 -185.48687 -185.48687 -0.058151667 0.18655198 -0.12382266 -0.23718432 -185.48687 0 1533100 -185.48687 -185.48687 0.089142121 0.12774016 0.11888695 0.020799252 -185.48687 0 1533200 -185.48687 -185.48687 -0.0023689581 3.0324083e-05 -0.0012889709 -0.0058482275 -185.48687 0 1533280 -185.48687 -185.48687 -1.9145727e-07 1.822965e-05 -1.6094596e-05 -2.7094261e-06 -185.48687 0 Loop time of 9.73759 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.485992919 -185.486873179 -185.486873179 Force two-norm initial, final = 0.360994 6.85424e-07 Force max component initial, final = 0.294951 1.48007e-07 Final line search alpha, max atom move = 0.5 7.40036e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7583 | 7.7583 | 7.7583 | 0.0 | 79.67 Neigh | 0.91033 | 0.91033 | 0.91033 | 0.0 | 9.35 Comm | 0.24467 | 0.24467 | 0.24467 | 0.0 | 2.51 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.02 Other | | 0.8225 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 164 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 : 1533280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533280 -185.51792 -185.51792 -14.363478 40.838201 -14.871324 -69.057312 -185.51792 0 1533300 -185.51844 -185.51844 -16.909423 -7.9736452 -33.338309 -9.4163143 -185.51844 0 1533400 -185.51859 -185.51859 -1.2112675 -1.8611162 -1.8920655 0.1193792 -185.51859 0 1533500 -185.51861 -185.51861 -0.091059786 0.065525005 0.098502547 -0.43720691 -185.51861 0 1533600 -185.51861 -185.51861 -0.016140324 -0.013521474 -0.014194542 -0.020704955 -185.51861 0 1533700 -185.51861 -185.51861 0.00051319017 -0.0093452672 0.0080187348 0.002866103 -185.51861 0 1533800 -185.51861 -185.51861 6.5922713e-06 0.00011597901 -8.9808928e-05 -6.393271e-06 -185.51861 0 1533900 -185.51861 -185.51861 6.4474405e-08 -4.2340222e-07 5.0253535e-07 1.1429008e-07 -185.51861 0 1534000 -185.51861 -185.51861 -7.8537306e-09 -1.7109672e-08 -8.9408989e-09 2.4893787e-09 -185.51861 0 1534004 -185.51861 -185.51861 -4.1871547e-09 -3.0739688e-08 -1.8187359e-10 1.8360097e-08 -185.51861 0 Loop time of 9.88819 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.517923499 -185.518609115 -185.518609115 Force two-norm initial, final = 0.343361 1.50489e-10 Force max component initial, final = 0.288007 1.28149e-10 Final line search alpha, max atom move = 1 1.28149e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0861 | 8.0861 | 8.0861 | 0.0 | 81.77 Neigh | 0.77999 | 0.77999 | 0.77999 | 0.0 | 7.89 Comm | 0.26844 | 0.26844 | 0.26844 | 0.0 | 2.71 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.042349 | 0.042349 | 0.042349 | 0.0 | 0.43 Other | | 0.7111 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534004 -185.53849 -185.53849 -2.5566611 32.992956 -10.277005 -30.385934 -185.53849 0 1534100 -185.5387 -185.5387 -0.45289163 -1.7088137 -0.69260405 1.0427428 -185.5387 0 1534200 -185.53871 -185.53871 -0.010780161 -0.044463666 -0.047036456 0.05915964 -185.53871 0 1534300 -185.53871 -185.53871 -0.063488498 -0.016344546 -0.011380174 -0.16274077 -185.53871 0 1534400 -185.53871 -185.53871 -0.0027694943 -0.06423067 0.017053916 0.038868271 -185.53871 0 1534500 -185.53871 -185.53871 2.1097549e-05 8.7270447e-05 0.00019520182 -0.00021917962 -185.53871 0 1534600 -185.53871 -185.53871 8.9633699e-06 2.4778099e-05 -4.6905248e-05 4.9017259e-05 -185.53871 0 1534673 -185.53871 -185.53871 -1.0906028e-06 8.8876638e-07 -1.7346353e-06 -2.4259394e-06 -185.53871 0 Loop time of 9.0232 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 = -185.538487124 -185.538714238 -185.538714238 Force two-norm initial, final = 0.193959 1.66642e-08 Force max component initial, final = 0.137581 1.01172e-08 Final line search alpha, max atom move = 1 1.01172e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5786 | 7.5786 | 7.5786 | 0.0 | 83.99 Neigh | 0.51918 | 0.51918 | 0.51918 | 0.0 | 5.75 Comm | 0.19847 | 0.19847 | 0.19847 | 0.0 | 2.20 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.02 Other | | 0.7254 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 122 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534673 -185.54418 -185.54418 4.3083653 16.526104 -7.0204132 3.419405 -185.54418 0 1534700 -185.5442 -185.5442 0.17690896 0.94273341 0.015346449 -0.42735297 -185.5442 0 1534800 -185.5442 -185.5442 0.065332012 0.039100944 0.047670522 0.10922457 -185.5442 0 1534900 -185.5442 -185.5442 0.16833628 0.042401056 0.26694632 0.19566147 -185.5442 0 1535000 -185.5442 -185.5442 0.037085027 0.03039281 0.038616597 0.042245674 -185.5442 0 1535100 -185.5442 -185.5442 -8.896484e-05 0.018613969 -0.0013176461 -0.017563217 -185.5442 0 1535200 -185.5442 -185.5442 1.066089e-05 1.8211496e-05 2.4641238e-05 -1.0870064e-05 -185.5442 0 1535300 -185.5442 -185.5442 2.3483266e-05 1.526603e-05 2.3802135e-05 3.1381632e-05 -185.5442 0 1535400 -185.5442 -185.5442 3.2008391e-08 3.1186052e-08 3.2510069e-08 3.2329051e-08 -185.5442 0 1535500 -185.5442 -185.5442 -9.9196722e-10 -5.8881556e-10 -1.2298042e-09 -1.157282e-09 -185.5442 0 1535600 -185.5442 -185.5442 6.1900719e-11 6.2715729e-10 -2.2660364e-09 1.8245812e-09 -185.5442 0 1535660 -185.5442 -185.5442 -1.1718218e-09 -1.46782e-09 -7.8622631e-10 -1.2614192e-09 -185.5442 0 Loop time of 12.4398 on 1 procs for 987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544183825 -185.544201088 -185.544201088 Force two-norm initial, final = 0.0767042 1.00643e-11 Force max component initial, final = 0.0689108 6.1202e-12 Final line search alpha, max atom move = 1 6.1202e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.246 | 11.246 | 11.246 | 0.0 | 90.40 Neigh | 0.0031483 | 0.0031483 | 0.0031483 | 0.0 | 0.03 Comm | 0.28016 | 0.28016 | 0.28016 | 0.0 | 2.25 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.022381 | 0.022381 | 0.022381 | 0.0 | 0.18 Other | | 0.8876 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535660 -185.5338 -185.5338 3.5484368 0.19332045 -6.4842601 16.93625 -185.5338 0 1535700 -185.53386 -185.53386 0.059736308 0.26163055 0.24118647 -0.3236081 -185.53386 0 1535800 -185.53386 -185.53386 -0.23549003 -0.30902929 -0.12491249 -0.2725283 -185.53386 0 1535900 -185.53386 -185.53386 -0.05728762 -0.055797687 -0.055995004 -0.060070168 -185.53386 0 1536000 -185.53386 -185.53386 -0.010753768 0.016980187 -0.007158201 -0.042083291 -185.53386 0 1536100 -185.53386 -185.53386 -0.00083565716 -0.004465911 0.0014046859 0.00055425367 -185.53386 0 1536200 -185.53386 -185.53386 -0.00065723563 -0.00076968473 -0.00014316165 -0.0010588605 -185.53386 0 1536300 -185.53386 -185.53386 -4.3652663e-05 5.0766119e-05 -0.00045438976 0.00027266565 -185.53386 0 1536400 -185.53386 -185.53386 4.4306269e-08 3.2394002e-06 3.8376051e-06 -6.9440865e-06 -185.53386 0 1536416 -185.53386 -185.53386 2.4083611e-07 -1.135556e-06 -1.1101372e-06 2.9682016e-06 -185.53386 0 Loop time of 9.69945 on 1 procs for 756 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.53380022 -185.533863359 -185.533863359 Force two-norm initial, final = 0.0772245 1.58987e-08 Force max component initial, final = 0.0706235 1.23768e-08 Final line search alpha, max atom move = 1 1.23768e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5161 | 8.5161 | 8.5161 | 0.0 | 87.80 Neigh | 0.20167 | 0.20167 | 0.20167 | 0.0 | 2.08 Comm | 0.23797 | 0.23797 | 0.23797 | 0.0 | 2.45 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.02 Other | | 0.7419 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 1536416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536416 -185.50797 -185.50797 12.830005 -9.4101172 -0.11702804 48.017162 -185.50797 0 1536500 -185.50834 -185.50834 -1.4979641 -2.8886667 -2.1129721 0.5077464 -185.50834 0 1536600 -185.50835 -185.50835 0.47710278 -1.0092585 -1.5801885 4.0207554 -185.50835 0 1536700 -185.50836 -185.50836 0.0010284611 0.024934572 0.018256526 -0.040105715 -185.50836 0 1536800 -185.50836 -185.50836 -0.048167757 -0.04898877 -0.26059002 0.16507552 -185.50836 0 1536900 -185.50836 -185.50836 0.024844484 0.032902938 0.017976629 0.023653884 -185.50836 0 1536988 -185.50836 -185.50836 0.00011224782 -0.00010816496 0.0013203119 -0.00087540345 -185.50836 0 Loop time of 8.23169 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.507971262 -185.508355654 -185.508355654 Force two-norm initial, final = 0.20745 6.90674e-06 Force max component initial, final = 0.200236 5.50636e-06 Final line search alpha, max atom move = 1 5.50636e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2054 | 6.2054 | 6.2054 | 0.0 | 75.38 Neigh | 1.1103 | 1.1103 | 1.1103 | 0.0 | 13.49 Comm | 0.34983 | 0.34983 | 0.34983 | 0.0 | 4.25 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.01 Other | | 0.5649 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 202 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 : 1536988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536988 -185.46933 -185.46933 17.226957 -23.307692 3.5806776 71.407886 -185.46933 0 1537000 -185.46994 -185.46994 1.4000181 2.1953732 1.6085656 0.39611552 -185.46994 0 1537100 -185.47013 -185.47013 1.0395192 0.6155067 0.76253983 1.740511 -185.47013 0 1537200 -185.47015 -185.47015 1.6939363 0.90566787 1.2000139 2.976127 -185.47015 0 1537300 -185.47015 -185.47015 0.16337588 0.07781746 0.048051383 0.3642588 -185.47015 0 1537400 -185.47016 -185.47016 -0.029188608 -0.068832382 0.031190679 -0.049924121 -185.47016 0 1537500 -185.47016 -185.47016 0.0062474891 0.0089950141 0.013606499 -0.0038590463 -185.47016 0 1537600 -185.47016 -185.47016 0.00054903198 -0.0031406829 0.003569791 0.0012179878 -185.47016 0 1537700 -185.47016 -185.47016 -2.7056132e-05 -2.7261934e-05 -2.7070643e-05 -2.6835819e-05 -185.47016 0 1537716 -185.47016 -185.47016 7.7434279e-08 -3.4077482e-06 3.9156942e-06 -2.7564313e-07 -185.47016 0 Loop time of 10.7242 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.469334173 -185.470155346 -185.470155346 Force two-norm initial, final = 0.318532 6.59116e-08 Force max component initial, final = 0.297811 1.63323e-08 Final line search alpha, max atom move = 0.5 8.16614e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3057 | 8.3057 | 8.3057 | 0.0 | 77.45 Neigh | 1.4253 | 1.4253 | 1.4253 | 0.0 | 13.29 Comm | 0.37854 | 0.37854 | 0.37854 | 0.0 | 3.53 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.017881 | 0.017881 | 0.017881 | 0.0 | 0.17 Other | | 0.5965 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 318 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537716 -185.42139 -185.42139 10.382314 -46.404555 -2.9089575 80.460456 -185.42139 0 1537800 -185.42248 -185.42248 0.92221075 0.31529097 0.81011596 1.6412253 -185.42248 0 1537900 -185.42252 -185.42252 0.019667822 -0.026973966 0.025104567 0.060872865 -185.42252 0 1538000 -185.42252 -185.42252 0.042578681 0.080489538 0.14702985 -0.099783345 -185.42252 0 1538100 -185.42252 -185.42252 -0.01223078 -0.034126908 -0.02731413 0.024748699 -185.42252 0 1538193 -185.42252 -185.42252 0.0016966461 0.001840571 -0.0031213446 0.0063707118 -185.42252 0 Loop time of 6.72664 on 1 procs for 477 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.421393566 -185.422522547 -185.422522547 Force two-norm initial, final = 0.393455 3.06887e-05 Force max component initial, final = 0.335617 2.65677e-05 Final line search alpha, max atom move = 1 2.65677e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.429 | 5.429 | 5.429 | 0.0 | 80.71 Neigh | 0.53671 | 0.53671 | 0.53671 | 0.0 | 7.98 Comm | 0.23091 | 0.23091 | 0.23091 | 0.0 | 3.43 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.01 Other | | 0.5289 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538193 -185.36783 -185.36783 12.464158 -53.741575 -1.0188078 92.152858 -185.36783 0 1538200 -185.36881 -185.36881 -0.91057716 -5.4133423 -0.027827859 2.7094387 -185.36881 0 1538300 -185.36926 -185.36926 -1.4050138 -0.93496763 -0.52990184 -2.7501719 -185.36926 0 1538400 -185.36931 -185.36931 -0.86828373 0.057548587 -0.38136278 -2.281037 -185.36931 0 1538500 -185.36932 -185.36932 -0.43264545 -0.099216816 0.1432581 -1.3419776 -185.36932 0 1538600 -185.36932 -185.36932 0.001074695 -0.0073330496 -0.015150178 0.025707313 -185.36932 0 1538700 -185.36932 -185.36932 -0.0043015557 0.041653151 0.044494721 -0.099052539 -185.36932 0 1538800 -185.36932 -185.36932 -0.0058179209 -0.01751184 -0.019747269 0.019805347 -185.36932 0 1538900 -185.36932 -185.36932 -0.00036108161 0.0016106474 0.0017676869 -0.0044615791 -185.36932 0 1539000 -185.36932 -185.36932 -5.6760604e-06 -8.5759782e-05 0.00012600785 -5.7276251e-05 -185.36932 0 1539100 -185.36932 -185.36932 -1.6223856e-05 -1.5259334e-05 -1.8846523e-05 -1.4565711e-05 -185.36932 0 1539127 -185.36932 -185.36932 6.4977704e-07 1.0630365e-07 -5.7854151e-08 1.9008816e-06 -185.36932 0 Loop time of 14.2237 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.367831504 -185.369321282 -185.369321282 Force two-norm initial, final = 0.451523 8.99448e-09 Force max component initial, final = 0.384427 7.92814e-09 Final line search alpha, max atom move = 1 7.92814e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.65 | 10.65 | 10.65 | 0.0 | 74.87 Neigh | 2.1446 | 2.1446 | 2.1446 | 0.0 | 15.08 Comm | 0.49236 | 0.49236 | 0.49236 | 0.0 | 3.46 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0019674 | 0.0019674 | 0.0019674 | 0.0 | 0.01 Other | | 0.9347 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 500 Dangerous builds = 449 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539127 -185.31291 -185.31291 11.098341 -61.961736 2.4598514 92.796908 -185.31291 0 1539200 -185.31433 -185.31433 -0.41597207 -2.7683768 0.094237832 1.4262228 -185.31433 0 1539300 -185.31437 -185.31437 -0.47456715 -0.47051962 0.21579225 -1.1689741 -185.31437 0 1539400 -185.31438 -185.31438 0.069817556 0.12003473 0.099845022 -0.010427084 -185.31438 0 1539500 -185.31438 -185.31438 0.0018665404 -0.011986424 0.014825182 0.0027608638 -185.31438 0 1539600 -185.31438 -185.31438 -0.0001901018 -0.015488398 0.014416968 0.00050112433 -185.31438 0 1539700 -185.31438 -185.31438 -5.2964884e-05 -0.00010864269 1.2716386e-05 -6.2968346e-05 -185.31438 0 1539800 -185.31438 -185.31438 -2.72332e-07 -1.4629127e-07 -3.7960817e-07 -2.9109657e-07 -185.31438 0 1539817 -185.31438 -185.31438 3.7864457e-06 6.7546881e-06 5.9459304e-06 -1.3412815e-06 -185.31438 0 Loop time of 9.47892 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.312905551 -185.314375751 -185.314375751 Force two-norm initial, final = 0.472261 3.80046e-08 Force max component initial, final = 0.387176 2.81952e-08 Final line search alpha, max atom move = 1 2.81952e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.647 | 7.647 | 7.647 | 0.0 | 80.67 Neigh | 0.90567 | 0.90567 | 0.90567 | 0.0 | 9.55 Comm | 0.41485 | 0.41485 | 0.41485 | 0.0 | 4.38 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.23 Other | | 0.4892 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 159 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539817 -185.25973 -185.25973 20.725444 -48.648028 13.897849 96.92651 -185.25973 0 1539900 -185.2612 -185.2612 1.0392662 1.5545931 0.6138353 0.94937018 -185.2612 0 1540000 -185.26122 -185.26122 -0.62851538 -0.78633911 -0.6470544 -0.45215264 -185.26122 0 1540100 -185.26122 -185.26122 0.077581298 -0.098060774 0.18123496 0.14956971 -185.26122 0 1540200 -185.26122 -185.26122 0.012453351 0.095100281 -0.075772178 0.018031948 -185.26122 0 1540300 -185.26122 -185.26122 0.011205997 -0.0064606758 0.043107802 -0.0030291361 -185.26122 0 1540400 -185.26122 -185.26122 0.0023313387 -0.0014311942 0.0048266403 0.0035985699 -185.26122 0 1540500 -185.26122 -185.26122 0.0024649829 0.0012176053 0.0017957906 0.0043815527 -185.26122 0 1540600 -185.26122 -185.26122 -3.4196873e-07 -3.2374819e-07 -2.2539931e-07 -4.7675869e-07 -185.26122 0 1540602 -185.26122 -185.26122 8.4648171e-07 1.1289413e-06 1.3639563e-06 4.6547497e-08 -185.26122 0 Loop time of 10.4717 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.259731756 -185.26121703 -185.26121703 Force two-norm initial, final = 0.462986 8.17188e-09 Force max component initial, final = 0.404454 5.69191e-09 Final line search alpha, max atom move = 0.5 2.84596e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2485 | 9.2485 | 9.2485 | 0.0 | 88.32 Neigh | 0.39675 | 0.39675 | 0.39675 | 0.0 | 3.79 Comm | 0.25714 | 0.25714 | 0.25714 | 0.0 | 2.46 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0016003 | 0.0016003 | 0.0016003 | 0.0 | 0.02 Other | | 0.5674 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 113 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540602 -185.21163 -185.21163 23.085399 -39.39107 11.89781 96.749458 -185.21163 0 1540700 -185.21291 -185.21291 1.9697939 3.4772469 3.0161941 -0.58405941 -185.21291 0 1540800 -185.21295 -185.21295 0.89982409 2.1230945 2.2332255 -1.6568478 -185.21295 0 1540900 -185.21296 -185.21296 0.44886145 0.80639152 0.71265659 -0.17246375 -185.21296 0 1541000 -185.21296 -185.21296 -0.084403658 -0.38943209 0.031991152 0.10422997 -185.21296 0 1541100 -185.21296 -185.21296 -0.042000083 -0.077412848 -0.1364631 0.087875704 -185.21296 0 1541200 -185.21296 -185.21296 -0.021327711 -0.028549449 -0.03505914 -0.00037454362 -185.21296 0 1541300 -185.21296 -185.21296 -0.0030012439 -0.0073590874 -0.0063645865 0.0047199423 -185.21296 0 1541400 -185.21296 -185.21296 0.00080565125 -0.0011088878 -0.0021635347 0.0056893763 -185.21296 0 1541433 -185.21296 -185.21296 -0.0010245375 -0.0016737872 -0.0012987276 -0.00010109763 -185.21296 0 Loop time of 12.2745 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.211626675 -185.212958802 -185.212958802 Force two-norm initial, final = 0.444829 9.5187e-06 Force max component initial, final = 0.403797 6.98882e-06 Final line search alpha, max atom move = 1 6.98882e-06 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1673 | 9.1673 | 9.1673 | 0.0 | 74.69 Neigh | 2.0346 | 2.0346 | 2.0346 | 0.0 | 16.58 Comm | 0.42436 | 0.42436 | 0.42436 | 0.0 | 3.46 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.001704 | 0.001704 | 0.001704 | 0.0 | 0.01 Other | | 0.6461 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 360 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541433 -185.17061 -185.17061 24.728123 -39.180237 15.391294 97.973311 -185.17061 0 1541500 -185.17164 -185.17164 -2.3559964 -5.2037636 0.06791071 -1.9321363 -185.17164 0 1541600 -185.17176 -185.17176 -6.3720593 -5.9635875 -5.9285469 -7.2240435 -185.17176 0 1541700 -185.17178 -185.17178 0.28690393 0.21125818 0.99063637 -0.34118276 -185.17178 0 1541800 -185.17178 -185.17178 0.031011566 -0.0034431868 0.0073382791 0.089139607 -185.17178 0 1541900 -185.17178 -185.17178 -0.1685599 -0.19080677 -0.049215463 -0.26565746 -185.17178 0 1542000 -185.17178 -185.17178 -0.064158385 0.01083492 0.0039814709 -0.20729154 -185.17178 0 1542100 -185.17178 -185.17178 -0.13385312 -0.049581659 -0.047840327 -0.30413736 -185.17178 0 1542200 -185.17178 -185.17178 0.67426033 0.6480473 0.015767609 1.3589661 -185.17178 0 1542300 -185.17179 -185.17179 0.37832502 0.43568255 0.47026539 0.22902711 -185.17179 0 1542400 -185.17179 -185.17179 0.25357332 0.23293758 0.36396503 0.16381736 -185.17179 0 1542500 -185.17179 -185.17179 0.040529384 -0.38234216 0.14356951 0.3603608 -185.17179 0 1542600 -185.17179 -185.17179 -0.0012190759 -0.0015006766 -0.0017224123 -0.00043413883 -185.17179 0 1542698 -185.17179 -185.17179 3.7550635e-06 4.35723e-06 5.0323384e-06 1.875622e-06 -185.17179 0 Loop time of 17.2069 on 1 procs for 1265 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.170608631 -185.171786472 -185.171786472 Force two-norm initial, final = 0.449695 1.21532e-07 Force max component initial, final = 0.408998 2.24963e-08 Final line search alpha, max atom move = 0.5 1.12482e-08 Iterations, force evaluations = 1265 2529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.44 | 14.44 | 14.44 | 0.0 | 83.92 Neigh | 1.1779 | 1.1779 | 1.1779 | 0.0 | 6.85 Comm | 0.28078 | 0.28078 | 0.28078 | 0.0 | 1.63 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0025952 | 0.0025952 | 0.0025952 | 0.0 | 0.02 Other | | 1.305 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 267 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542698 -185.1386 -185.1386 11.454614 -39.926425 11.756771 62.533496 -185.1386 0 1542700 -185.13866 -185.13866 5.4892288 9.4045214 7.2484252 -0.18526018 -185.13866 0 1542800 -185.13922 -185.13922 1.079909 0.29729982 0.5805644 2.3618629 -185.13922 0 1542900 -185.13924 -185.13924 1.6317648 1.0589082 0.88735262 2.9490336 -185.13924 0 1543000 -185.13925 -185.13925 0.45173732 -0.24225721 -0.031937576 1.6294067 -185.13925 0 1543100 -185.13925 -185.13925 -0.25467233 -0.93575893 -0.82388642 0.99562835 -185.13925 0 1543200 -185.13925 -185.13925 -0.13032857 -0.35134622 0.016191908 -0.055831386 -185.13925 0 1543300 -185.13925 -185.13925 -0.15254456 -0.11298968 -0.14929138 -0.19535262 -185.13925 0 1543400 -185.13925 -185.13925 0.0091034676 0.0081156726 0.0098954843 0.0092992459 -185.13925 0 1543500 -185.13925 -185.13925 0.00064320769 -0.0064457175 -0.0037741019 0.012149442 -185.13925 0 1543600 -185.13925 -185.13925 -0.00036687678 -0.00034529356 -0.00039150539 -0.00036383138 -185.13925 0 1543700 -185.13925 -185.13925 -3.8661366e-07 -3.7843571e-07 1.8640298e-07 -9.6780825e-07 -185.13925 0 1543800 -185.13925 -185.13925 -2.410933e-09 1.2447593e-09 -3.9532477e-09 -4.5243106e-09 -185.13925 0 1543878 -185.13925 -185.13925 -3.8382779e-09 -3.2403527e-09 -1.4407046e-09 -6.8337763e-09 -185.13925 0 Loop time of 16.2744 on 1 procs for 1180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.138600922 -185.139249395 -185.139249395 Force two-norm initial, final = 0.317434 3.90791e-11 Force max component initial, final = 0.261128 2.8534e-11 Final line search alpha, max atom move = 1 2.8534e-11 Iterations, force evaluations = 1180 2359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.701 | 13.701 | 13.701 | 0.0 | 84.19 Neigh | 1.1 | 1.1 | 1.1 | 0.0 | 6.76 Comm | 0.33531 | 0.33531 | 0.33531 | 0.0 | 2.06 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.022867 | 0.022867 | 0.022867 | 0.0 | 0.14 Other | | 1.115 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 294 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543878 -185.11644 -185.11644 15.858191 -25.562248 6.9429196 66.193901 -185.11644 0 1543900 -185.11678 -185.11678 -7.2638757 -10.243542 -9.310355 -2.2377303 -185.11678 0 1544000 -185.11687 -185.11687 4.524578 5.0880454 4.0848362 4.4008523 -185.11687 0 1544100 -185.11688 -185.11688 0.19101513 0.062008137 0.12401922 0.38701804 -185.11688 0 1544200 -185.11688 -185.11688 -0.059510167 -0.028693764 0.0072907413 -0.15712748 -185.11688 0 1544300 -185.11688 -185.11688 -0.00015517282 0.0026321314 -0.0036804687 0.00058281887 -185.11688 0 1544400 -185.11688 -185.11688 7.2820856e-05 7.679207e-05 6.9186574e-05 7.2483923e-05 -185.11688 0 1544500 -185.11688 -185.11688 1.0890509e-07 3.5105499e-07 2.8164845e-07 -3.0598818e-07 -185.11688 0 1544600 -185.11688 -185.11688 -5.3487363e-08 -4.9217864e-08 -5.5908283e-08 -5.5335941e-08 -185.11688 0 1544700 -185.11688 -185.11688 -7.6095477e-10 -4.5365617e-10 3.9997434e-10 -2.2291825e-09 -185.11688 0 1544800 -185.11688 -185.11688 7.479709e-10 3.0107682e-09 -1.2056075e-09 4.3875208e-10 -185.11688 0 1544877 -185.11688 -185.11688 -5.4999171e-10 -1.0579255e-09 -1.179967e-10 -4.7405298e-10 -185.11688 0 Loop time of 13.5177 on 1 procs for 999 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 = -185.116443522 -185.116881471 -185.116881471 Force two-norm initial, final = 0.300109 5.20348e-12 Force max component initial, final = 0.276457 4.41964e-12 Final line search alpha, max atom move = 1 4.41964e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.896 | 11.896 | 11.896 | 0.0 | 88.01 Neigh | 0.56874 | 0.56874 | 0.56874 | 0.0 | 4.21 Comm | 0.23905 | 0.23905 | 0.23905 | 0.0 | 1.77 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 0.02 Other | | 0.811 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 156 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 : 1544877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544877 -185.10451 -185.10451 8.2170745 -6.0437605 2.1801956 28.514788 -185.10451 0 1544900 -185.10461 -185.10461 -1.0963159 -3.0348224 0.7744848 -1.0286101 -185.10461 0 1545000 -185.10462 -185.10462 0.049725974 0.051829126 0.053862241 0.043486553 -185.10462 0 1545100 -185.10462 -185.10462 0.17586837 0.24198753 0.045935569 0.239682 -185.10462 0 1545200 -185.10462 -185.10462 -7.6936052e-05 -0.0022167855 0.003448575 -0.0014625977 -185.10462 0 1545232 -185.10462 -185.10462 1.6374531e-07 -6.0857392e-07 1.2065459e-06 -1.0673609e-07 -185.10462 0 Loop time of 4.75861 on 1 procs for 355 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.104511151 -185.104624521 -185.104624521 Force two-norm initial, final = 0.123794 5.61564e-07 Force max component initial, final = 0.11911 1.43237e-07 Final line search alpha, max atom move = 0.5 7.16186e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0588 | 4.0588 | 4.0588 | 0.0 | 85.29 Neigh | 0.1798 | 0.1798 | 0.1798 | 0.0 | 3.78 Comm | 0.15565 | 0.15565 | 0.15565 | 0.0 | 3.27 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.02 Other | | 0.3635 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545232 -185.10297 -185.10297 6.4985554 5.1753726 5.2765378 9.0437559 -185.10297 0 1545300 -185.10298 -185.10298 0.0043766001 0.04058937 0.014382428 -0.041841997 -185.10298 0 1545400 -185.10298 -185.10298 -0.026804707 -0.032123432 0.00089111373 -0.049181802 -185.10298 0 1545500 -185.10298 -185.10298 0.014681803 0.018148567 0.011960057 0.013936786 -185.10298 0 1545600 -185.10298 -185.10298 0.00072268061 -0.0065601608 -0.0028908005 0.011619003 -185.10298 0 1545615 -185.10298 -185.10298 -0.00018288209 -0.0017918117 -0.0015858195 0.0028289849 -185.10298 0 Loop time of 4.99879 on 1 procs for 383 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 = -185.1029689 -185.10297956 -185.10297956 Force two-norm initial, final = 0.049182 1.66602e-05 Force max component initial, final = 0.0377799 1.18184e-05 Final line search alpha, max atom move = 1 1.18184e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3766 | 4.3766 | 4.3766 | 0.0 | 87.55 Neigh | 0.12086 | 0.12086 | 0.12086 | 0.0 | 2.42 Comm | 0.17717 | 0.17717 | 0.17717 | 0.0 | 3.54 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.02 Other | | 0.3232 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545615 -185.11215 -185.11215 -1.4092561 5.2224015 2.5954689 -12.045639 -185.11215 0 1545700 -185.11218 -185.11218 -0.074323498 -0.079447749 -0.086022216 -0.057500528 -185.11218 0 1545800 -185.11219 -185.11219 0.0068679505 0.10497236 -7.0284536e-05 -0.084298225 -185.11219 0 1545900 -185.11219 -185.11219 -0.26746194 -0.21871021 -0.31467793 -0.26899767 -185.11219 0 1546000 -185.11219 -185.11219 0.021388183 0.065863354 0.030228202 -0.031927006 -185.11219 0 1546100 -185.11219 -185.11219 0.0056764255 0.0065834309 0.013004662 -0.0025588161 -185.11219 0 1546200 -185.11219 -185.11219 -1.5141563e-06 4.521526e-05 -2.7052535e-06 -4.7052475e-05 -185.11219 0 1546300 -185.11219 -185.11219 -9.6572806e-08 4.1217951e-08 -1.6583651e-07 -1.6509985e-07 -185.11219 0 1546332 -185.11219 -185.11219 -2.8309541e-08 -2.343981e-08 -3.1030932e-08 -3.0457882e-08 -185.11219 0 Loop time of 9.3346 on 1 procs for 717 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.112147765 -185.112185789 -185.112185789 Force two-norm initial, final = 0.0573653 7.82906e-10 Force max component initial, final = 0.050323 1.7119e-10 Final line search alpha, max atom move = 0.5 8.55949e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3654 | 8.3654 | 8.3654 | 0.0 | 89.62 Neigh | 0.080755 | 0.080755 | 0.080755 | 0.0 | 0.87 Comm | 0.13812 | 0.13812 | 0.13812 | 0.0 | 1.48 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.02 Other | | 0.7485 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546332 -185.13126 -185.13126 1.295121 26.812298 -2.9510763 -19.975859 -185.13126 0 1546400 -185.1314 -185.1314 -0.69906593 -1.3152895 -2.241835 1.4599267 -185.1314 0 1546500 -185.1314 -185.1314 0.057687052 0.024697369 0.028450328 0.11991346 -185.1314 0 1546600 -185.1314 -185.1314 0.062238533 0.056331843 0.047837337 0.082546418 -185.1314 0 1546700 -185.1314 -185.1314 0.00018061132 -0.0011838031 -0.0024062784 0.0041319155 -185.1314 0 1546797 -185.1314 -185.1314 -8.9466995e-06 3.9517244e-06 -2.5227989e-05 -5.5638338e-06 -185.1314 0 Loop time of 6.24109 on 1 procs for 465 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.13126355 -185.131403344 -185.131403344 Force two-norm initial, final = 0.142546 3.54158e-07 Force max component initial, final = 0.112012 1.05399e-07 Final line search alpha, max atom move = 0.5 5.26993e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4693 | 5.4693 | 5.4693 | 0.0 | 87.63 Neigh | 0.17869 | 0.17869 | 0.17869 | 0.0 | 2.86 Comm | 0.14288 | 0.14288 | 0.14288 | 0.0 | 2.29 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.02 Other | | 0.4491 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 58 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 : 1546797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546797 -185.15974 -185.15974 -7.9658858 32.532876 -4.3012816 -52.129252 -185.15974 0 1546800 -185.15979 -185.15979 -0.25593414 -8.8057452 20.126101 -12.088158 -185.15979 0 1546900 -185.16016 -185.16016 -2.2898276 -3.1333977 -3.9324787 0.19639366 -185.16016 0 1547000 -185.16016 -185.16016 0.12897633 0.1685457 0.14297724 0.075406057 -185.16016 0 1547100 -185.16016 -185.16016 -0.043076789 -0.14044946 0.0012476368 0.0099714591 -185.16016 0 1547200 -185.16016 -185.16016 0.04677239 0.075784608 0.012145409 0.052387153 -185.16016 0 1547300 -185.16016 -185.16016 0.00037727174 -0.0046670908 0.010016287 -0.0042173807 -185.16016 0 1547390 -185.16016 -185.16016 0.0018598639 0.0033795049 0.00083215396 0.0013679327 -185.16016 0 Loop time of 8.03228 on 1 procs for 593 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 = -185.159738787 -185.160161746 -185.160161746 Force two-norm initial, final = 0.260514 2.16301e-05 Force max component initial, final = 0.217776 1.41148e-05 Final line search alpha, max atom move = 1 1.41148e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7416 | 6.7416 | 6.7416 | 0.0 | 83.93 Neigh | 0.40547 | 0.40547 | 0.40547 | 0.0 | 5.05 Comm | 0.27916 | 0.27916 | 0.27916 | 0.0 | 3.48 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.021576 | 0.021576 | 0.021576 | 0.0 | 0.27 Other | | 0.5842 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 102 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 : 1547390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547390 -185.19664 -185.19664 -10.684765 33.893942 -7.8124693 -58.135768 -185.19664 0 1547400 -185.1972 -185.1972 11.96554 13.2356 27.622768 -4.9617464 -185.1972 0 1547500 -185.19744 -185.19744 -2.8230054 -0.82875873 -1.2814285 -6.3588289 -185.19744 0 1547600 -185.19748 -185.19748 -1.0753908 -2.1042891 -1.7656678 0.64378454 -185.19748 0 1547700 -185.19749 -185.19749 -1.0692486 -1.9157788 -2.1124737 0.82050667 -185.19749 0 1547800 -185.19751 -185.19751 0.21343467 0.056415302 0.32788705 0.25600167 -185.19751 0 1547900 -185.19751 -185.19751 -1.0782548 -1.066406 -0.8780964 -1.2902621 -185.19751 0 1548000 -185.19751 -185.19751 0.085407519 0.12348694 0.061779379 0.07095624 -185.19751 0 1548100 -185.19751 -185.19751 0.37420094 0.29883026 0.55497147 0.2688011 -185.19751 0 1548200 -185.19751 -185.19751 -0.0044908572 -0.013274095 -0.035868618 0.035670141 -185.19751 0 1548300 -185.19751 -185.19751 -0.00098903077 -0.0011664564 -0.0092714609 0.0074708249 -185.19751 0 1548400 -185.19751 -185.19751 -0.0024803989 0.00039456469 -0.0234267 0.015590939 -185.19751 0 1548500 -185.19751 -185.19751 0.00015799018 0.0072286024 -0.0078868657 0.0011322339 -185.19751 0 1548600 -185.19751 -185.19751 4.7677997e-08 3.0615707e-05 -2.7653688e-05 -2.8189853e-06 -185.19751 0 1548632 -185.19751 -185.19751 -1.2092789e-06 -6.2024006e-07 -2.2474418e-06 -7.6015484e-07 -185.19751 0 Loop time of 18.0226 on 1 procs for 1242 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 = -185.196636271 -185.197513447 -185.197513447 Force two-norm initial, final = 0.287894 1.14683e-08 Force max component initial, final = 0.242846 9.38671e-09 Final line search alpha, max atom move = 1 9.38671e-09 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.296 | 14.296 | 14.296 | 0.0 | 79.32 Neigh | 2.0041 | 2.0041 | 2.0041 | 0.0 | 11.12 Comm | 0.58826 | 0.58826 | 0.58826 | 0.0 | 3.26 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0025618 | 0.0025618 | 0.0025618 | 0.0 | 0.01 Other | | 1.131 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 476 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548632 -185.24158 -185.24158 -19.44866 37.262938 -8.8490803 -86.759837 -185.24158 0 1548700 -185.24265 -185.24265 -2.5655029 -2.3671235 -3.8484355 -1.4809497 -185.24265 0 1548800 -185.24272 -185.24272 -2.6796224 -1.4690567 -1.6998289 -4.8699815 -185.24272 0 1548900 -185.24276 -185.24276 -2.001461 -1.3996813 -1.1820231 -3.4226785 -185.24276 0 1549000 -185.24276 -185.24276 0.11956099 0.10402303 0.083410718 0.17124922 -185.24276 0 1549100 -185.24277 -185.24277 0.038958472 -0.62801812 -0.05253258 0.79742612 -185.24277 0 1549200 -185.24277 -185.24277 -0.074050263 -0.072262037 -0.060190069 -0.089698684 -185.24277 0 1549300 -185.24277 -185.24277 0.0054932444 0.01524399 0.005286131 -0.0040503879 -185.24277 0 1549378 -185.24277 -185.24277 -4.4601779e-07 -5.9518305e-07 -3.4302517e-07 -3.9984514e-07 -185.24277 0 Loop time of 11.418 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.24158279 -185.242766109 -185.242766109 Force two-norm initial, final = 0.401258 9.63077e-08 Force max component initial, final = 0.362333 1.96755e-08 Final line search alpha, max atom move = 0.5 9.83775e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4208 | 8.4208 | 8.4208 | 0.0 | 73.75 Neigh | 1.9992 | 1.9992 | 1.9992 | 0.0 | 17.51 Comm | 0.43201 | 0.43201 | 0.43201 | 0.0 | 3.78 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.01 Other | | 0.5642 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 421 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549378 -185.2922 -185.2922 -31.371166 35.640574 -17.015662 -112.73841 -185.2922 0 1549400 -185.29353 -185.29353 2.72836 -0.020873815 6.3858382 1.8201157 -185.29353 0 1549500 -185.2938 -185.2938 5.6937215 7.9994041 5.6260612 3.4556992 -185.2938 0 1549600 -185.29385 -185.29385 -0.60380693 -0.25770762 -0.31282931 -1.2408839 -185.29385 0 1549700 -185.29385 -185.29385 0.11970161 0.13712547 0.17510857 0.046870792 -185.29385 0 1549800 -185.29385 -185.29385 0.0045611526 0.045741652 -0.0028121924 -0.029246002 -185.29385 0 1549900 -185.29385 -185.29385 -0.035886336 -0.041358118 -0.051886266 -0.014414623 -185.29385 0 1550000 -185.29385 -185.29385 0.00026481007 -5.2750614e-05 0.0034445789 -0.0025973981 -185.29385 0 1550100 -185.29385 -185.29385 0.001742431 0.0010117875 0.00073990306 0.0034756024 -185.29385 0 1550200 -185.29385 -185.29385 3.4889397e-05 -3.4940072e-05 -7.8378225e-06 0.00014744609 -185.29385 0 1550300 -185.29385 -185.29385 3.5158029e-07 4.856756e-07 5.7873314e-07 -9.6678618e-09 -185.29385 0 1550309 -185.29385 -185.29385 -1.8263332e-08 -1.4303833e-07 -1.7325875e-07 2.6150709e-07 -185.29385 0 Loop time of 12.8128 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.292195894 -185.293847165 -185.293847165 Force two-norm initial, final = 0.504177 1.99102e-09 Force max component initial, final = 0.470716 1.09195e-09 Final line search alpha, max atom move = 1 1.09195e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.623 | 10.623 | 10.623 | 0.0 | 82.91 Neigh | 0.9277 | 0.9277 | 0.9277 | 0.0 | 7.24 Comm | 0.51021 | 0.51021 | 0.51021 | 0.0 | 3.98 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0019317 | 0.0019317 | 0.0019317 | 0.0 | 0.02 Other | | 0.7499 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 230 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 : 1550309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550309 -185.34648 -185.34648 -20.21722 44.677777 -8.3899071 -96.93953 -185.34648 0 1550400 -185.34797 -185.34797 3.8297992 5.0041072 5.0875616 1.3977286 -185.34797 0 1550500 -185.34801 -185.34801 3.8957652 4.6698794 5.1676701 1.849746 -185.34801 0 1550600 -185.34804 -185.34804 1.4416235 2.1300116 1.8515338 0.34332515 -185.34804 0 1550700 -185.34805 -185.34805 -0.26417301 0.32097901 -0.26174363 -0.85175441 -185.34805 0 1550800 -185.34805 -185.34805 0.22511379 0.24907301 0.45893412 -0.03266575 -185.34805 0 1550900 -185.34805 -185.34805 -0.0049710704 -0.030478841 -0.0027615457 0.018327175 -185.34805 0 1551000 -185.34805 -185.34805 0.015764881 0.028845972 0.0087696457 0.0096790242 -185.34805 0 1551099 -185.34805 -185.34805 0.0011731984 -0.001978769 0.0034517425 0.0020466218 -185.34805 0 Loop time of 12.358 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 = -185.346475106 -185.348048419 -185.348048419 Force two-norm initial, final = 0.453236 2.44391e-05 Force max component initial, final = 0.404614 1.44058e-05 Final line search alpha, max atom move = 1 1.44058e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9404 | 8.9404 | 8.9404 | 0.0 | 72.35 Neigh | 2.1892 | 2.1892 | 2.1892 | 0.0 | 17.72 Comm | 0.46759 | 0.46759 | 0.46759 | 0.0 | 3.78 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.01 Other | | 0.7588 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 499 Dangerous builds = 411 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551099 -185.40011 -185.40011 -21.807593 47.893562 -4.9403541 -108.37599 -185.40011 0 1551100 -185.40025 -185.40025 15.30682 22.404711 8.2166424 15.299106 -185.40025 0 1551200 -185.40172 -185.40172 0.48128938 -0.82062636 -0.86240216 3.1268967 -185.40172 0 1551300 -185.40176 -185.40176 -1.2153587 -2.0579804 -2.5630249 0.97492931 -185.40176 0 1551400 -185.40178 -185.40178 -0.76983976 -1.6473353 -1.3005269 0.63834301 -185.40178 0 1551500 -185.40179 -185.40179 -0.29379282 -0.18107622 -0.4291466 -0.27115565 -185.40179 0 1551600 -185.40179 -185.40179 0.10417583 0.18939709 0.017891107 0.10523928 -185.40179 0 1551700 -185.40179 -185.40179 -0.02750541 -0.05494059 -0.04332706 0.015751421 -185.40179 0 1551800 -185.40179 -185.40179 -0.0016758304 0.0077979893 -0.008366351 -0.0044591295 -185.40179 0 1551866 -185.40179 -185.40179 5.2070798e-06 -0.00021758944 8.2774023e-05 0.00015043666 -185.40179 0 Loop time of 11.8665 on 1 procs for 767 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.400110094 -185.401791049 -185.401791049 Force two-norm initial, final = 0.500583 1.35733e-06 Force max component initial, final = 0.45224 9.07502e-07 Final line search alpha, max atom move = 1 9.07502e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.455 | 8.455 | 8.455 | 0.0 | 71.25 Neigh | 2.285 | 2.285 | 2.285 | 0.0 | 19.26 Comm | 0.5047 | 0.5047 | 0.5047 | 0.0 | 4.25 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.022175 | 0.022175 | 0.022175 | 0.0 | 0.19 Other | | 0.5994 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22453 ave 22453 max 22453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22453 Ave neighs/atom = 193.56 Neighbor list builds = 455 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551866 -185.45039 -185.45039 -12.423997 48.968505 0.19492963 -86.435426 -185.45039 0 1551900 -185.45156 -185.45156 -16.134434 -11.225916 -22.080977 -15.096409 -185.45156 0 1552000 -185.4517 -185.4517 -2.4591481 -0.69673486 -4.6730195 -2.00769 -185.4517 0 1552100 -185.45175 -185.45175 2.018234 2.1807514 1.0049669 2.8689837 -185.45175 0 1552200 -185.45176 -185.45176 -0.0031651344 0.067164735 -0.03896901 -0.037691129 -185.45176 0 1552300 -185.45176 -185.45176 0.0014476181 -0.23153802 0.036607529 0.19927334 -185.45176 0 1552400 -185.45176 -185.45176 -0.0032272094 0.036488672 -0.035726349 -0.01044395 -185.45176 0 1552500 -185.45176 -185.45176 0.002511851 -0.0024326369 0.012224997 -0.0022568067 -185.45176 0 1552600 -185.45176 -185.45176 -8.3915918e-05 0.0019348062 0.0048125416 -0.0069990956 -185.45176 0 1552700 -185.45176 -185.45176 -0.00023001461 1.3602845e-05 0.0001471292 -0.00085077588 -185.45176 0 1552800 -185.45176 -185.45176 0.0001234601 0.00013224938 0.00031591317 -7.7782262e-05 -185.45176 0 1552900 -185.45176 -185.45176 4.5281381e-05 5.7707434e-05 4.0265067e-05 3.7871641e-05 -185.45176 0 1552935 -185.45176 -185.45176 -8.2166616e-07 -7.4365545e-07 -9.5113801e-07 -7.7020503e-07 -185.45176 0 Loop time of 14.6498 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.450394457 -185.451759235 -185.451759235 Force two-norm initial, final = 0.420061 4.28156e-08 Force max component initial, final = 0.360601 9.28093e-09 Final line search alpha, max atom move = 0.5 4.64046e-09 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.087 | 12.087 | 12.087 | 0.0 | 82.50 Neigh | 1.4029 | 1.4029 | 1.4029 | 0.0 | 9.58 Comm | 0.36385 | 0.36385 | 0.36385 | 0.0 | 2.48 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0021613 | 0.0021613 | 0.0021613 | 0.0 | 0.01 Other | | 0.7937 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 266 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552935 -185.49313 -185.49313 -13.967732 34.178615 -2.0418282 -74.039981 -185.49313 0 1553000 -185.494 -185.494 -2.6980609 -5.730034 1.0933421 -3.457491 -185.494 0 1553100 -185.49405 -185.49405 2.0776107 4.3218386 -0.25460034 2.1655939 -185.49405 0 1553200 -185.49407 -185.49407 0.22340198 0.8321107 0.015886545 -0.17779129 -185.49407 0 1553300 -185.49407 -185.49407 0.14013704 0.35296222 0.50490824 -0.43745936 -185.49407 0 1553400 -185.49407 -185.49407 0.18915319 0.0308364 0.22721931 0.30940387 -185.49407 0 1553500 -185.49407 -185.49407 -0.046833745 -0.041452693 -0.050747008 -0.048301534 -185.49407 0 1553600 -185.49407 -185.49407 0.0062290888 0.011702967 0.0046769102 0.0023073889 -185.49407 0 1553700 -185.49407 -185.49407 -0.01110618 -0.011684535 -0.0057526361 -0.015881368 -185.49407 0 1553800 -185.49407 -185.49407 -0.00040907764 -0.0016661199 0.00074193588 -0.00030304892 -185.49407 0 1553900 -185.49407 -185.49407 0.00093014878 0.0016512251 0.00022478972 0.00091443151 -185.49407 0 1554000 -185.49407 -185.49407 4.6955693e-05 9.0898656e-05 3.1868635e-05 1.8099787e-05 -185.49407 0 1554100 -185.49407 -185.49407 -1.067285e-06 -2.3907718e-07 -1.9411959e-06 -1.021582e-06 -185.49407 0 1554200 -185.49407 -185.49407 -1.2266927e-09 -1.6538794e-09 8.6264253e-11 -2.1124628e-09 -185.49407 0 1554300 -185.49407 -185.49407 -1.7897999e-09 -1.6649894e-09 7.8851211e-10 -4.4929225e-09 -185.49407 0 1554400 -185.49407 -185.49407 6.1925487e-10 9.5401146e-10 -1.127731e-09 2.0314841e-09 -185.49407 0 1554409 -185.49407 -185.49407 -1.8638603e-10 8.9835716e-11 -2.7180505e-10 -3.7718875e-10 -185.49407 0 Loop time of 19.2044 on 1 procs for 1474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.493127259 -185.494070769 -185.494070769 Force two-norm initial, final = 0.345299 2.29396e-12 Force max component initial, final = 0.308832 1.57358e-12 Final line search alpha, max atom move = 1 1.57358e-12 Iterations, force evaluations = 1474 2946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.699 | 16.699 | 16.699 | 0.0 | 86.96 Neigh | 0.75739 | 0.75739 | 0.75739 | 0.0 | 3.94 Comm | 0.50038 | 0.50038 | 0.50038 | 0.0 | 2.61 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.00 Modify | 0.023394 | 0.023394 | 0.023394 | 0.0 | 0.12 Other | | 1.223 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 1554409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554409 -185.52406 -185.52406 -9.9787702 22.3638 1.4518434 -53.751954 -185.52406 0 1554500 -185.52456 -185.52456 1.2420367 0.90797189 1.6930896 1.1250486 -185.52456 0 1554600 -185.52457 -185.52457 0.091865755 0.10315427 0.11699291 0.055450086 -185.52457 0 1554700 -185.52457 -185.52457 -0.18399823 -0.21216627 -0.17240447 -0.16742395 -185.52457 0 1554800 -185.52457 -185.52457 -0.053880703 -0.0043556977 -0.058032113 -0.099254298 -185.52457 0 1554900 -185.52457 -185.52457 -0.0076870662 -0.0035747764 -0.016439185 -0.0030472371 -185.52457 0 1554937 -185.52457 -185.52457 0.00024195801 0.00037690415 0.00017175922 0.00017721067 -185.52457 0 Loop time of 6.93871 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.524061422 -185.524567988 -185.524567988 Force two-norm initial, final = 0.246684 2.40142e-06 Force max component initial, final = 0.224178 1.57152e-06 Final line search alpha, max atom move = 1 1.57152e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.81 | 5.81 | 5.81 | 0.0 | 83.73 Neigh | 0.44374 | 0.44374 | 0.44374 | 0.0 | 6.40 Comm | 0.24472 | 0.24472 | 0.24472 | 0.0 | 3.53 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.02 Other | | 0.439 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1554937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554937 -185.54038 -185.54038 -5.1196852 8.0925842 5.456479 -28.908119 -185.54038 0 1555000 -185.54052 -185.54052 -1.4544751 -1.8978507 -1.2283743 -1.2372004 -185.54052 0 1555100 -185.54053 -185.54053 0.042495548 -0.0061342328 -0.15600764 0.28962852 -185.54053 0 1555200 -185.54053 -185.54053 -0.087835844 -0.055881813 -0.0045044158 -0.2031213 -185.54053 0 1555300 -185.54053 -185.54053 0.018989343 0.19351354 0.067560512 -0.20410602 -185.54053 0 1555400 -185.54053 -185.54053 -0.00075618489 -0.00087124186 -0.00019554896 -0.0012017639 -185.54053 0 1555500 -185.54053 -185.54053 0.00086927779 0.00044777238 0.0012940835 0.00086597747 -185.54053 0 1555564 -185.54053 -185.54053 9.536617e-07 9.4512106e-06 3.0385922e-07 -6.8940847e-06 -185.54053 0 Loop time of 8.12741 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 = -185.540376623 -185.540529697 -185.540529697 Force two-norm initial, final = 0.129455 7.82616e-08 Force max component initial, final = 0.120553 3.94093e-08 Final line search alpha, max atom move = 1 3.94093e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0279 | 7.0279 | 7.0279 | 0.0 | 86.47 Neigh | 0.2602 | 0.2602 | 0.2602 | 0.0 | 3.20 Comm | 0.14722 | 0.14722 | 0.14722 | 0.0 | 1.81 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.02 Other | | 0.6906 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 58 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 : 1555564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555564 -185.54087 -185.54087 4.110235 -1.8929171 11.961243 2.2623795 -185.54087 0 1555600 -185.54088 -185.54088 -0.25697194 0.078031098 -0.33619086 -0.51275606 -185.54088 0 1555700 -185.54088 -185.54088 -0.28954526 0.079601202 -0.38109825 -0.56713872 -185.54088 0 1555800 -185.54089 -185.54089 -0.36141856 -0.1148697 -0.76898109 -0.20040488 -185.54089 0 1555900 -185.54089 -185.54089 -0.12232709 -0.10923748 -0.24512081 -0.012622996 -185.54089 0 1556000 -185.54089 -185.54089 0.072828865 0.14904967 0.023342665 0.046094264 -185.54089 0 1556070 -185.54089 -185.54089 0.00056575535 0.0013332927 -0.00041877619 0.0007827495 -185.54089 0 Loop time of 6.37225 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.540866867 -185.540886888 -185.540886888 Force two-norm initial, final = 0.0518846 8.74402e-06 Force max component initial, final = 0.0498786 5.56021e-06 Final line search alpha, max atom move = 1 5.56021e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6822 | 5.6822 | 5.6822 | 0.0 | 89.17 Neigh | 0.022401 | 0.022401 | 0.022401 | 0.0 | 0.35 Comm | 0.23948 | 0.23948 | 0.23948 | 0.0 | 3.76 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.02 Other | | 0.4269 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1556070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556070 -185.52627 -185.52627 2.8949693 -23.905855 8.6164937 23.974269 -185.52627 0 1556100 -185.52638 -185.52638 -2.207392 -5.3759035 -0.15832367 -1.0879489 -185.52638 0 1556200 -185.52639 -185.52639 -0.0071243745 -0.00075196444 -0.019598076 -0.0010230836 -185.52639 0 1556300 -185.52639 -185.52639 -0.0011743388 0.0043678328 0.012459116 -0.020349965 -185.52639 0 1556355 -185.52639 -185.52639 -0.00018337906 0.0003878896 -0.0010346557 9.6628962e-05 -185.52639 0 Loop time of 3.72466 on 1 procs for 285 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.526272863 -185.526386474 -185.526386474 Force two-norm initial, final = 0.147091 5.12759e-06 Force max component initial, final = 0.0999766 4.31446e-06 Final line search alpha, max atom move = 1 4.31446e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2008 | 3.2008 | 3.2008 | 0.0 | 85.94 Neigh | 0.16459 | 0.16459 | 0.16459 | 0.0 | 4.42 Comm | 0.098994 | 0.098994 | 0.098994 | 0.0 | 2.66 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.041431 | 0.041431 | 0.041431 | 0.0 | 1.11 Other | | 0.2187 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1556355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556355 -185.49881 -185.49881 3.0155588 -42.831874 8.6282684 43.250282 -185.49881 0 1556400 -185.49916 -185.49916 -0.066547955 -3.5681629 4.7069764 -1.3384573 -185.49916 0 1556500 -185.49919 -185.49919 -0.43183643 0.28876928 -0.14294223 -1.4413363 -185.49919 0 1556600 -185.4992 -185.4992 0.04417679 0.063029641 0.078314373 -0.008813645 -185.4992 0 1556700 -185.4992 -185.4992 0.016269951 0.041677837 0.043724319 -0.036592301 -185.4992 0 1556800 -185.4992 -185.4992 -0.0010596011 0.0011925744 -0.0023683367 -0.0020030409 -185.4992 0 1556812 -185.4992 -185.4992 0.00068154881 0.00042185716 0.00090986644 0.00071292284 -185.4992 0 Loop time of 6.1501 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 = -185.498807413 -185.499195376 -185.499195376 Force two-norm initial, final = 0.259254 7.36408e-06 Force max component initial, final = 0.180366 3.79412e-06 Final line search alpha, max atom move = 1 3.79412e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2866 | 5.2866 | 5.2866 | 0.0 | 85.96 Neigh | 0.2736 | 0.2736 | 0.2736 | 0.0 | 4.45 Comm | 0.16042 | 0.16042 | 0.16042 | 0.0 | 2.61 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.021348 | 0.021348 | 0.021348 | 0.0 | 0.35 Other | | 0.4079 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 1556812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556812 -185.46115 -185.46115 12.688137 -46.108445 17.618547 66.55431 -185.46115 0 1556900 -185.46192 -185.46192 -0.92823446 -2.0826483 -2.0376059 1.3355508 -185.46192 0 1557000 -185.46194 -185.46194 1.117373 1.8038519 1.5634414 -0.01517442 -185.46194 0 1557100 -185.46194 -185.46194 -0.70755712 -0.071609234 0.051116585 -2.1021787 -185.46194 0 1557200 -185.46195 -185.46195 -0.17172462 -0.063659166 -0.37845384 -0.073060851 -185.46195 0 1557300 -185.46195 -185.46195 -0.11803017 -0.063675226 -0.17723873 -0.11317654 -185.46195 0 1557400 -185.46195 -185.46195 0.011339391 0.015155803 0.0058155098 0.013046861 -185.46195 0 1557500 -185.46195 -185.46195 -0.00028900736 0.00029855297 -0.00052136472 -0.00064421031 -185.46195 0 1557588 -185.46195 -185.46195 -1.0169139e-07 -1.634977e-05 -1.5949709e-05 3.1994405e-05 -185.46195 0 Loop time of 10.959 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.46115208 -185.461945681 -185.461945681 Force two-norm initial, final = 0.349765 1.64929e-07 Force max component initial, final = 0.277558 1.33413e-07 Final line search alpha, max atom move = 1 1.33413e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5849 | 8.5849 | 8.5849 | 0.0 | 78.34 Neigh | 1.4077 | 1.4077 | 1.4077 | 0.0 | 12.85 Comm | 0.28299 | 0.28299 | 0.28299 | 0.0 | 2.58 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0016038 | 0.0016038 | 0.0016038 | 0.0 | 0.01 Other | | 0.6815 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 250 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557588 -185.41774 -185.41774 14.783492 -56.68817 25.90431 75.134335 -185.41774 0 1557600 -185.41852 -185.41852 -4.5998001 25.452333 -2.7257642 -36.525969 -185.41852 0 1557700 -185.41871 -185.41871 1.6715878 0.85191609 0.32826192 3.8345853 -185.41871 0 1557800 -185.41874 -185.41874 1.9588324 0.980354 1.2915066 3.6046365 -185.41874 0 1557900 -185.41875 -185.41875 1.2779955 0.76856241 0.95552322 2.1099008 -185.41875 0 1558000 -185.41875 -185.41875 -0.053273151 -0.046937211 -0.0075039929 -0.10537825 -185.41875 0 1558100 -185.41875 -185.41875 -0.13708792 -0.2530439 0.029175347 -0.18739522 -185.41875 0 1558200 -185.41875 -185.41875 -0.005935075 -0.0118129 -0.0037060187 -0.0022863067 -185.41875 0 1558300 -185.41875 -185.41875 0.00066456972 0.001070404 0.00049379012 0.00042951509 -185.41875 0 1558369 -185.41875 -185.41875 0.00019262055 0.00050906165 0.0014660654 -0.0013972654 -185.41875 0 Loop time of 11.852 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.417736449 -185.418753952 -185.418753952 Force two-norm initial, final = 0.412036 8.72334e-06 Force max component initial, final = 0.313388 6.11465e-06 Final line search alpha, max atom move = 1 6.11465e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8463 | 8.8463 | 8.8463 | 0.0 | 74.64 Neigh | 2.0009 | 2.0009 | 2.0009 | 0.0 | 16.88 Comm | 0.42118 | 0.42118 | 0.42118 | 0.0 | 3.55 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.01 Other | | 0.5818 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 420 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558369 -185.45072 -185.45072 -15.143096 0.75940016 14.509961 -60.698648 -185.45072 0 1558400 -185.45121 -185.45121 -4.1685211 -5.6288829 -4.7453303 -2.1313502 -185.45121 0 1558500 -185.45125 -185.45125 -3.7246159 -4.6623357 -4.9359437 -1.5755684 -185.45125 0 1558600 -185.45128 -185.45128 -1.595065 -2.2382655 -2.0650662 -0.48186338 -185.45128 0 1558700 -185.45129 -185.45129 -0.73459759 -1.0689852 -1.0487817 -0.086025847 -185.45129 0 1558800 -185.45129 -185.45129 0.079986924 0.16154011 -0.033305324 0.11172598 -185.45129 0 1558900 -185.45129 -185.45129 0.019073726 -0.00026707688 0.029768799 0.027719456 -185.45129 0 1559000 -185.45129 -185.45129 0.0017429058 -0.00078746817 0.0025913258 0.0034248597 -185.45129 0 1559100 -185.45129 -185.45129 0.00034443927 0.00024729461 0.00050759266 0.00027843054 -185.45129 0 1559146 -185.45129 -185.45129 -5.9836385e-06 -6.7287938e-06 -7.9342809e-06 -3.2878408e-06 -185.45129 0 Loop time of 11.9577 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.450717439 -185.451287589 -185.451287589 Force two-norm initial, final = 0.264285 1.35712e-07 Force max component initial, final = 0.253211 3.30911e-08 Final line search alpha, max atom move = 0.5 1.65455e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7605 | 8.7605 | 8.7605 | 0.0 | 73.26 Neigh | 2.0197 | 2.0197 | 2.0197 | 0.0 | 16.89 Comm | 0.41744 | 0.41744 | 0.41744 | 0.0 | 3.49 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.017853 | 0.017853 | 0.017853 | 0.0 | 0.15 Other | | 0.7419 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 460 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559146 -185.40862 -185.40862 10.194197 -62.769077 21.60003 71.751637 -185.40862 0 1559200 -185.40949 -185.40949 -0.40230225 1.35985 -2.2078746 -0.35888219 -185.40949 0 1559300 -185.40954 -185.40954 2.5981487 3.4395283 2.2244833 2.1304345 -185.40954 0 1559400 -185.40955 -185.40955 -0.018515598 -0.02540254 0.094618984 -0.12476324 -185.40955 0 1559500 -185.40955 -185.40955 0.0010574967 -0.0016916944 0.0026500793 0.0022141052 -185.40955 0 1559600 -185.40955 -185.40955 0.01874628 0.018432941 -0.014347153 0.052153053 -185.40955 0 1559700 -185.40955 -185.40955 2.8988518e-05 7.345452e-05 9.7822744e-07 1.2532806e-05 -185.40955 0 1559793 -185.40955 -185.40955 -1.5311283e-05 -7.3856494e-06 -1.5337942e-05 -2.3210256e-05 -185.40955 0 Loop time of 8.87009 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.408623583 -185.409546626 -185.409546626 Force two-norm initial, final = 0.412129 1.32168e-07 Force max component initial, final = 0.299277 9.6793e-08 Final line search alpha, max atom move = 1 9.6793e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3145 | 7.3145 | 7.3145 | 0.0 | 82.46 Neigh | 0.69237 | 0.69237 | 0.69237 | 0.0 | 7.81 Comm | 0.24336 | 0.24336 | 0.24336 | 0.0 | 2.74 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.01 Other | | 0.6184 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 160 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559793 -185.36667 -185.36667 16.587051 -48.533109 21.211381 77.082881 -185.36667 0 1559800 -185.3673 -185.3673 -1.204871 -0.30401846 -6.3624696 3.051875 -185.3673 0 1559900 -185.36761 -185.36761 0.74030758 -0.079286408 0.57937307 1.7208361 -185.36761 0 1560000 -185.36763 -185.36763 0.19348506 0.34735752 0.13225386 0.1008438 -185.36763 0 1560100 -185.36763 -185.36763 0.084035834 0.27727492 0.025817231 -0.050984648 -185.36763 0 1560200 -185.36763 -185.36763 0.018352582 0.022172236 -0.0011504788 0.03403599 -185.36763 0 1560300 -185.36763 -185.36763 3.022196e-05 2.0495917e-05 -2.337758e-05 9.3547542e-05 -185.36763 0 1560332 -185.36763 -185.36763 6.5426615e-05 7.0153502e-05 6.9823551e-05 5.6302793e-05 -185.36763 0 Loop time of 7.61891 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.36666883 -185.367627915 -185.367627915 Force two-norm initial, final = 0.394925 6.56224e-07 Force max component initial, final = 0.321546 2.92766e-07 Final line search alpha, max atom move = 1 2.92766e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2211 | 6.2211 | 6.2211 | 0.0 | 81.65 Neigh | 0.87292 | 0.87292 | 0.87292 | 0.0 | 11.46 Comm | 0.20652 | 0.20652 | 0.20652 | 0.0 | 2.71 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.01 Other | | 0.3171 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 178 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 : 1560332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560332 -185.32799 -185.32799 19.703481 -36.412411 19.36663 76.156225 -185.32799 0 1560400 -185.32878 -185.32878 -3.09794 -1.8434813 -4.8851801 -2.5651585 -185.32878 0 1560500 -185.32883 -185.32883 -0.93357638 -0.73005649 -1.0240491 -1.0466235 -185.32883 0 1560600 -185.32885 -185.32885 0.14090471 0.044238721 0.24953986 0.12893554 -185.32885 0 1560700 -185.32885 -185.32885 0.0029468789 -0.0094965832 0.001293049 0.017044171 -185.32885 0 1560800 -185.32885 -185.32885 0.0031292788 -0.04185355 0.041392348 0.0098490384 -185.32885 0 1560900 -185.32885 -185.32885 0.00013070856 0.0002895614 -8.379523e-05 0.00018635951 -185.32885 0 1561000 -185.32885 -185.32885 -6.507353e-07 3.2572942e-06 -4.0537159e-06 -1.1557842e-06 -185.32885 0 1561015 -185.32885 -185.32885 6.4326261e-07 4.0985463e-06 -1.5377881e-05 1.3209123e-05 -185.32885 0 Loop time of 9.55235 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 = -185.327991325 -185.328851306 -185.328851306 Force two-norm initial, final = 0.365864 8.7919e-08 Force max component initial, final = 0.31773 6.41625e-08 Final line search alpha, max atom move = 1 6.41625e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6593 | 7.6593 | 7.6593 | 0.0 | 80.18 Neigh | 0.96938 | 0.96938 | 0.96938 | 0.0 | 10.15 Comm | 0.24453 | 0.24453 | 0.24453 | 0.0 | 2.56 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.021759 | 0.021759 | 0.021759 | 0.0 | 0.23 Other | | 0.6572 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 214 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 : 1561015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561015 -185.29528 -185.29528 11.596191 -40.284284 14.070578 61.002279 -185.29528 0 1561100 -185.29585 -185.29585 -2.2273227 -1.4168641 -3.5115296 -1.7535746 -185.29585 0 1561200 -185.29587 -185.29587 0.06887854 0.21849467 0.047376603 -0.059235648 -185.29587 0 1561300 -185.29587 -185.29587 -0.21607825 -0.31712563 -0.19679322 -0.13431591 -185.29587 0 1561400 -185.29587 -185.29587 -0.00071173576 0.049343471 -0.09469391 0.043215232 -185.29587 0 1561500 -185.29587 -185.29587 -0.04676409 -0.074300399 -0.079983651 0.013991781 -185.29587 0 1561600 -185.29587 -185.29587 0.013627615 0.020168934 0.016498124 0.0042157884 -185.29587 0 1561700 -185.29587 -185.29587 -0.00072783609 -0.00086069929 -0.0011572507 -0.00016555827 -185.29587 0 1561800 -185.29587 -185.29587 3.4765987e-06 2.0885634e-06 5.8708247e-06 2.4704082e-06 -185.29587 0 1561900 -185.29587 -185.29587 -1.167747e-09 9.919101e-10 1.1304486e-10 -4.6081961e-09 -185.29587 0 1561997 -185.29587 -185.29587 -7.3686052e-10 2.0302595e-10 -1.9822742e-09 -4.3133334e-10 -185.29587 0 Loop time of 12.9914 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.295279829 -185.295869282 -185.295869282 Force two-norm initial, final = 0.314315 8.56364e-12 Force max component initial, final = 0.254554 8.27189e-12 Final line search alpha, max atom move = 1 8.27189e-12 Iterations, force evaluations = 982 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.975 | 10.975 | 10.975 | 0.0 | 84.48 Neigh | 0.84649 | 0.84649 | 0.84649 | 0.0 | 6.52 Comm | 0.2803 | 0.2803 | 0.2803 | 0.0 | 2.16 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0020406 | 0.0020406 | 0.0020406 | 0.0 | 0.02 Other | | 0.8874 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 154 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 : 1561997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561997 -185.27033 -185.27033 0.69130476 -49.354075 9.6459154 41.782074 -185.27033 0 1562000 -185.27041 -185.27041 -31.465664 -29.134838 -47.781407 -17.480748 -185.27041 0 1562100 -185.27064 -185.27064 2.5417026 3.5399399 -0.82179287 4.9069607 -185.27064 0 1562200 -185.27064 -185.27064 -0.035501874 -0.018427518 -0.04705046 -0.041027643 -185.27064 0 1562300 -185.27064 -185.27064 -0.053390179 -0.070949886 -0.048102788 -0.041117863 -185.27064 0 1562400 -185.27064 -185.27064 -0.038490063 -0.065035057 -0.0091846478 -0.041250484 -185.27064 0 1562500 -185.27064 -185.27064 -0.00078653969 0.00065042686 -0.0024800111 -0.00053003477 -185.27064 0 1562600 -185.27064 -185.27064 -5.3371689e-05 -4.2837677e-05 6.4441006e-05 -0.0001817184 -185.27064 0 1562700 -185.27064 -185.27064 -6.2352164e-07 -3.6194177e-06 -2.80117e-06 4.5500228e-06 -185.27064 0 1562711 -185.27064 -185.27064 1.7728132e-06 1.8373955e-05 -1.2706421e-05 -3.4909424e-07 -185.27064 0 Loop time of 9.28363 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.270334067 -185.270640993 -185.270640993 Force two-norm initial, final = 0.275075 9.611e-08 Force max component initial, final = 0.205971 7.67008e-08 Final line search alpha, max atom move = 1 7.67008e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1945 | 8.1945 | 8.1945 | 0.0 | 88.27 Neigh | 0.12815 | 0.12815 | 0.12815 | 0.0 | 1.38 Comm | 0.33466 | 0.33466 | 0.33466 | 0.0 | 3.60 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.02 Other | | 0.6246 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 66 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 : 1562711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562711 -185.25465 -185.25465 19.569609 -7.481787 12.806737 53.383877 -185.25465 0 1562800 -185.25492 -185.25492 1.459684 1.4121884 1.7044288 1.2624348 -185.25492 0 1562900 -185.25493 -185.25493 -0.2039312 -0.1217797 -0.26897699 -0.22103692 -185.25493 0 1563000 -185.25493 -185.25493 -0.12365705 -0.42470127 -0.30611082 0.35984095 -185.25493 0 1563100 -185.25493 -185.25493 -0.011923777 -0.0068462787 -0.067726426 0.038801374 -185.25493 0 1563200 -185.25493 -185.25493 -0.007379882 0.017762009 -0.033491031 -0.0064106242 -185.25493 0 1563300 -185.25493 -185.25493 -0.0087022124 -0.094929317 0.061429955 0.0073927249 -185.25493 0 1563400 -185.25493 -185.25493 0.018755997 0.012844317 0.026048182 0.017375493 -185.25493 0 1563500 -185.25493 -185.25493 -0.0027601966 -0.0063518858 -0.019105857 0.017177153 -185.25493 0 1563600 -185.25493 -185.25493 0.00081187336 0.0021993448 0.0004848001 -0.00024852479 -185.25493 0 1563700 -185.25493 -185.25493 3.8229789e-05 0.00032964238 8.1366936e-05 -0.00029631995 -185.25493 0 1563781 -185.25493 -185.25493 -7.0941977e-07 1.2439515e-05 -1.5042751e-05 4.7497676e-07 -185.25493 0 Loop time of 13.7499 on 1 procs for 1070 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.254654533 -185.254932481 -185.254932481 Force two-norm initial, final = 0.232816 8.25309e-08 Force max component initial, final = 0.222794 6.27883e-08 Final line search alpha, max atom move = 1 6.27883e-08 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.245 | 12.245 | 12.245 | 0.0 | 89.06 Neigh | 0.31781 | 0.31781 | 0.31781 | 0.0 | 2.31 Comm | 0.41381 | 0.41381 | 0.41381 | 0.0 | 3.01 Output | 0.020791 | 0.020791 | 0.020791 | 0.0 | 0.15 Modify | 0.0021973 | 0.0021973 | 0.0021973 | 0.0 | 0.02 Other | | 0.7501 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 1563781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563781 -185.24876 -185.24876 20.206607 14.283945 9.5596717 36.776204 -185.24876 0 1563800 -185.24886 -185.24886 -2.2245898 -2.5132142 -2.1684658 -1.9920893 -185.24886 0 1563900 -185.24891 -185.24891 0.28838601 0.49238728 0.69193311 -0.31916237 -185.24891 0 1564000 -185.24891 -185.24891 -0.061951612 -0.10897631 0.34595683 -0.42283535 -185.24891 0 1564100 -185.24891 -185.24891 0.073769695 0.48703115 -0.19250579 -0.073216281 -185.24891 0 1564200 -185.24891 -185.24891 -0.088826106 0.27964421 -0.064511536 -0.48161099 -185.24891 0 1564300 -185.24891 -185.24891 0.0016395407 -0.014411187 0.0057270022 0.013602807 -185.24891 0 1564400 -185.24891 -185.24891 0.00041702245 0.0053702518 -0.0098062563 0.0056870719 -185.24891 0 1564444 -185.24891 -185.24891 -6.6289129e-05 -0.00019546099 -2.7576987e-06 -6.4870397e-07 -185.24891 0 Loop time of 8.60422 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.248762111 -185.248912955 -185.248912955 Force two-norm initial, final = 0.170215 2.22516e-06 Force max component initial, final = 0.15351 8.15985e-07 Final line search alpha, max atom move = 1 8.15985e-07 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4762 | 7.4762 | 7.4762 | 0.0 | 86.89 Neigh | 0.26862 | 0.26862 | 0.26862 | 0.0 | 3.12 Comm | 0.21345 | 0.21345 | 0.21345 | 0.0 | 2.48 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.02 Other | | 0.6443 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 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 : 1564444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564444 -185.25273 -185.25273 -3.5944843 -2.5966052 -2.1799157 -6.0069319 -185.25273 0 1564500 -185.25274 -185.25274 -0.079684921 0.025862937 -0.1387576 -0.1261601 -185.25274 0 1564600 -185.25274 -185.25274 0.15701155 0.18787413 0.22209928 0.061061252 -185.25274 0 1564700 -185.25274 -185.25274 -0.0087452749 -0.015021084 -0.035418715 0.024203974 -185.25274 0 1564800 -185.25274 -185.25274 0.0080859759 0.012823562 0.002360033 0.0090743327 -185.25274 0 1564821 -185.25274 -185.25274 0.0005090663 0.00033026048 0.0013439745 -0.0001470361 -185.25274 0 Loop time of 4.7627 on 1 procs for 377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.252729125 -185.252739453 -185.252739453 Force two-norm initial, final = 0.0295104 8.57346e-06 Force max component initial, final = 0.0250784 5.6108e-06 Final line search alpha, max atom move = 1 5.6108e-06 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3349 | 4.3349 | 4.3349 | 0.0 | 91.02 Neigh | 0.02545 | 0.02545 | 0.02545 | 0.0 | 0.53 Comm | 0.081173 | 0.081173 | 0.081173 | 0.0 | 1.70 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.02 Other | | 0.3202 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 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 : 1564821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564821 -185.26556 -185.26556 -6.5653734 9.0884048 -6.0211488 -22.763376 -185.26556 0 1564900 -185.26564 -185.26564 0.011109937 -1.2737397 0.4831445 0.82392497 -185.26564 0 1565000 -185.26565 -185.26565 -0.036138838 -0.20553207 0.13903337 -0.041917821 -185.26565 0 1565100 -185.26565 -185.26565 0.22014186 0.3259906 0.22784833 0.10658665 -185.26565 0 1565200 -185.26565 -185.26565 0.0073896615 -0.056935074 0.034454743 0.044649316 -185.26565 0 1565300 -185.26565 -185.26565 -6.0557727e-05 -5.6102766e-05 -0.0009501519 0.00082458149 -185.26565 0 1565400 -185.26565 -185.26565 -7.7370912e-08 -3.5026639e-06 1.8512978e-06 1.4192533e-06 -185.26565 0 1565500 -185.26565 -185.26565 -1.3123128e-08 6.2648148e-08 -5.522173e-08 -4.6795802e-08 -185.26565 0 1565600 -185.26565 -185.26565 -2.0839201e-09 -1.4289378e-09 -4.2943108e-10 -4.3933915e-09 -185.26565 0 1565604 -185.26565 -185.26565 -9.2027557e-09 -1.418828e-08 -1.0538887e-08 -2.8811001e-09 -185.26565 0 Loop time of 9.91157 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.265559184 -185.265645871 -185.265645871 Force two-norm initial, final = 0.107002 7.61584e-11 Force max component initial, final = 0.0950318 5.92264e-11 Final line search alpha, max atom move = 1 5.92264e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8153 | 8.8153 | 8.8153 | 0.0 | 88.94 Neigh | 0.086326 | 0.086326 | 0.086326 | 0.0 | 0.87 Comm | 0.33945 | 0.33945 | 0.33945 | 0.0 | 3.42 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.02 Other | | 0.6686 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565604 -185.28698 -185.28698 -3.3183427 28.78085 -11.284105 -27.451774 -185.28698 0 1565700 -185.28722 -185.28722 -2.8430712 -3.645578 -3.9666574 -0.91697822 -185.28722 0 1565800 -185.28722 -185.28722 -0.19275227 -0.1227201 -0.2241049 -0.23143181 -185.28722 0 1565900 -185.28722 -185.28722 0.29058015 0.37893286 0.29312504 0.19968256 -185.28722 0 1566000 -185.28722 -185.28722 0.033539174 0.055755406 0.026984782 0.017877335 -185.28722 0 1566100 -185.28722 -185.28722 -0.048183143 -0.06889635 -0.036610005 -0.039043076 -185.28722 0 1566200 -185.28722 -185.28722 0.0012388876 0.0013936837 0.0010515927 0.0012713863 -185.28722 0 1566300 -185.28722 -185.28722 -1.0092905e-05 -9.606061e-06 -5.0517377e-06 -1.5620915e-05 -185.28722 0 1566323 -185.28722 -185.28722 1.6599459e-08 2.924978e-08 4.340061e-08 -2.2852013e-08 -185.28722 0 Loop time of 9.36936 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.286983305 -185.287223147 -185.287223147 Force two-norm initial, final = 0.175148 3.99687e-08 Force max component initial, final = 0.120146 9.5679e-09 Final line search alpha, max atom move = 0.5 4.78395e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3723 | 8.3723 | 8.3723 | 0.0 | 89.36 Neigh | 0.29639 | 0.29639 | 0.29639 | 0.0 | 3.16 Comm | 0.18054 | 0.18054 | 0.18054 | 0.0 | 1.93 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.02 Other | | 0.5183 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 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 : 1566323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566323 -185.31699 -185.31699 -14.516512 33.011342 -14.981601 -61.579278 -185.31699 0 1566400 -185.31749 -185.31749 -0.67974001 -1.7847782 -2.2879971 2.0335553 -185.31749 0 1566500 -185.31751 -185.31751 -1.027358 -2.1169397 -1.8257454 0.86061118 -185.31751 0 1566600 -185.31752 -185.31752 -0.48034439 -0.70374115 -0.74206181 0.0047697886 -185.31752 0 1566700 -185.31752 -185.31752 0.93788749 0.74229987 1.1590735 0.91228914 -185.31752 0 1566800 -185.31752 -185.31752 0.020341996 -0.021905432 0.033844295 0.049087127 -185.31752 0 1566900 -185.31752 -185.31752 0.014383156 0.011564057 0.02014298 0.011442431 -185.31752 0 1567000 -185.31752 -185.31752 0.0052774301 0.011301775 -0.0048574027 0.0093879178 -185.31752 0 1567100 -185.31752 -185.31752 0.00066266355 0.0067116393 -0.0048787583 0.00015510964 -185.31752 0 1567200 -185.31752 -185.31752 7.1818558e-06 3.4191716e-05 1.3009771e-05 -2.565592e-05 -185.31752 0 1567300 -185.31752 -185.31752 2.3943803e-07 -4.546629e-07 1.4525159e-06 -2.7953891e-07 -185.31752 0 1567400 -185.31752 -185.31752 9.9835092e-09 2.2652059e-08 2.8489493e-08 -2.1191025e-08 -185.31752 0 1567483 -185.31752 -185.31752 -6.7714605e-10 -1.5691225e-09 -6.8306809e-10 2.2075239e-10 -185.31752 0 Loop time of 15.8683 on 1 procs for 1160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.316989286 -185.317520095 -185.317520095 Force two-norm initial, final = 0.301264 1.27345e-11 Force max component initial, final = 0.257043 6.54772e-12 Final line search alpha, max atom move = 1 6.54772e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.3 | 13.3 | 13.3 | 0.0 | 83.82 Neigh | 1.1903 | 1.1903 | 1.1903 | 0.0 | 7.50 Comm | 0.40771 | 0.40771 | 0.40771 | 0.0 | 2.57 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.022863 | 0.022863 | 0.022863 | 0.0 | 0.14 Other | | 0.9466 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 276 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567483 -185.35317 -185.35317 -12.325984 42.920239 -15.805223 -64.092968 -185.35317 0 1567500 -185.35374 -185.35374 -8.4601317 -14.334662 -6.47851 -4.5672231 -185.35374 0 1567600 -185.35393 -185.35393 1.1384025 1.7163617 1.4614766 0.23736928 -185.35393 0 1567700 -185.35395 -185.35395 0.015953832 0.068650774 -0.0034138764 -0.017375403 -185.35395 0 1567800 -185.35395 -185.35395 -0.046273133 -0.18613924 -0.17048004 0.21779987 -185.35395 0 1567900 -185.35395 -185.35395 -0.042451932 -0.023346605 -0.043924437 -0.060084753 -185.35395 0 1568000 -185.35395 -185.35395 -0.0081266524 -0.0069391658 -0.0075246562 -0.0099161354 -185.35395 0 1568100 -185.35395 -185.35395 -9.153881e-05 0.00058672486 -7.9895167e-05 -0.00078144612 -185.35395 0 1568173 -185.35395 -185.35395 -0.000481517 -0.00018557494 -0.00032746272 -0.00093151334 -185.35395 0 Loop time of 9.45731 on 1 procs for 690 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 = -185.353174639 -185.353950919 -185.353950919 Force two-norm initial, final = 0.332505 4.2088e-06 Force max component initial, final = 0.267498 3.88813e-06 Final line search alpha, max atom move = 1 3.88813e-06 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0414 | 8.0414 | 8.0414 | 0.0 | 85.03 Neigh | 0.61285 | 0.61285 | 0.61285 | 0.0 | 6.48 Comm | 0.27851 | 0.27851 | 0.27851 | 0.0 | 2.94 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.02 Other | | 0.5229 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 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 : 1568173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568173 -185.3941 -185.3941 -13.871287 48.187928 -22.07192 -67.729869 -185.3941 0 1568200 -185.39487 -185.39487 5.2707116 0.24302152 -8.0952113 23.664325 -185.39487 0 1568300 -185.39495 -185.39495 -1.8133142 -3.9396624 -3.3012615 1.8009814 -185.39495 0 1568400 -185.39498 -185.39498 -0.99545567 -1.8128517 -2.0436048 0.8700895 -185.39498 0 1568500 -185.39499 -185.39499 -0.47244228 -0.97303453 -0.91526096 0.47096866 -185.39499 0 1568600 -185.395 -185.395 -0.013160896 -0.046405803 -0.16567692 0.17260004 -185.395 0 1568700 -185.395 -185.395 -0.18755269 -0.17179692 -0.14814212 -0.24271903 -185.395 0 1568800 -185.395 -185.395 -0.2889934 -0.34567466 -0.40339072 -0.11791482 -185.395 0 1568900 -185.395 -185.395 -0.098154637 -0.18532439 0.074589618 -0.18372914 -185.395 0 1569000 -185.395 -185.395 0.038482655 -0.046326778 0.11341904 0.048355703 -185.395 0 1569100 -185.395 -185.395 -0.03606018 -0.056625979 -0.0010080761 -0.050546485 -185.395 0 1569200 -185.395 -185.395 -0.0016640697 -0.024801254 0.024386349 -0.0045773038 -185.395 0 1569300 -185.395 -185.395 0.0093576601 -0.022501843 0.13826714 -0.087692319 -185.395 0 1569400 -185.395 -185.395 6.9425511e-05 -0.00012313125 0.0010705847 -0.00073917695 -185.395 0 1569424 -185.395 -185.395 4.7274284e-06 1.5355924e-05 -7.2978181e-05 7.1804542e-05 -185.395 0 Loop time of 17.7337 on 1 procs for 1251 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.394098084 -185.394998491 -185.394998491 Force two-norm initial, final = 0.363405 6.17442e-07 Force max component initial, final = 0.282622 3.04523e-07 Final line search alpha, max atom move = 1 3.04523e-07 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.002 | 14.002 | 14.002 | 0.0 | 78.96 Neigh | 1.8352 | 1.8352 | 1.8352 | 0.0 | 10.35 Comm | 0.6955 | 0.6955 | 0.6955 | 0.0 | 3.92 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0025702 | 0.0025702 | 0.0025702 | 0.0 | 0.01 Other | | 1.198 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 425 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569424 -185.43634 -185.43634 -14.11605 52.135738 -20.54995 -73.933938 -185.43634 0 1569500 -185.43735 -185.43735 -2.3496753 -3.3032523 -2.9176976 -0.82807605 -185.43735 0 1569600 -185.4374 -185.4374 0.16110025 0.13816498 0.096346623 0.24878914 -185.4374 0 1569700 -185.43741 -185.43741 0.30060704 0.26560347 0.068156864 0.56806078 -185.43741 0 1569800 -185.43741 -185.43741 -0.4546847 -0.38167565 0.29604292 -1.2784214 -185.43741 0 1569900 -185.43741 -185.43741 -0.24986605 -0.39078109 -0.16378206 -0.195035 -185.43741 0 1570000 -185.43741 -185.43741 -0.039547753 -0.059027092 -0.020299399 -0.039316767 -185.43741 0 1570100 -185.43741 -185.43741 -0.0034269366 -0.0034018616 0.0049444599 -0.011823408 -185.43741 0 1570200 -185.43741 -185.43741 -2.0662247e-06 3.189975e-06 -7.2741682e-06 -2.1144808e-06 -185.43741 0 1570213 -185.43741 -185.43741 -1.4503933e-06 5.5568233e-06 9.4130628e-06 -1.9321066e-05 -185.43741 0 Loop time of 10.6097 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.436343011 -185.437407364 -185.437407364 Force two-norm initial, final = 0.391464 4.24175e-07 Force max component initial, final = 0.308462 1.03549e-07 Final line search alpha, max atom move = 0.5 5.17746e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0896 | 9.0896 | 9.0896 | 0.0 | 85.67 Neigh | 0.72477 | 0.72477 | 0.72477 | 0.0 | 6.83 Comm | 0.24955 | 0.24955 | 0.24955 | 0.0 | 2.35 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.02 Other | | 0.5439 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570213 -185.47667 -185.47667 -13.178293 52.282365 -21.615327 -70.201917 -185.47667 0 1570300 -185.4775 -185.4775 -4.9314969 -2.3332336 -1.8791738 -10.582083 -185.4775 0 1570400 -185.47753 -185.47753 -2.3199047 -1.4996534 -1.547048 -3.9130128 -185.47753 0 1570500 -185.47754 -185.47754 -0.57391682 -0.27890115 -0.32269141 -1.1201579 -185.47754 0 1570600 -185.47754 -185.47754 0.52057391 0.81001966 0.27400372 0.47769835 -185.47754 0 1570700 -185.47754 -185.47754 -0.017142853 -0.010785199 -0.012337016 -0.028306345 -185.47754 0 1570800 -185.47754 -185.47754 0.0093594573 0.01141063 0.0031247053 0.013543036 -185.47754 0 1570900 -185.47754 -185.47754 -0.000448605 -0.00022853559 -0.00049737874 -0.00061990068 -185.47754 0 1571000 -185.47754 -185.47754 1.3079575e-05 2.3432737e-05 -3.4832417e-06 1.9289228e-05 -185.47754 0 1571100 -185.47754 -185.47754 4.9935974e-07 9.5116258e-08 1.4197584e-07 1.2609871e-06 -185.47754 0 1571132 -185.47754 -185.47754 -3.199106e-09 3.1240622e-08 -1.8448285e-08 -2.2389654e-08 -185.47754 0 Loop time of 13.1495 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.476666119 -185.477541269 -185.477541269 Force two-norm initial, final = 0.380255 1.86313e-10 Force max component initial, final = 0.292835 1.30256e-10 Final line search alpha, max atom move = 1 1.30256e-10 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.458 | 10.458 | 10.458 | 0.0 | 79.54 Neigh | 1.4449 | 1.4449 | 1.4449 | 0.0 | 10.99 Comm | 0.48505 | 0.48505 | 0.48505 | 0.0 | 3.69 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.022306 | 0.022306 | 0.022306 | 0.0 | 0.17 Other | | 0.7384 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22505 ave 22505 max 22505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22505 Ave neighs/atom = 194.009 Neighbor list builds = 346 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571132 -185.51118 -185.51118 -19.259141 44.035549 -27.140217 -74.672756 -185.51118 0 1571200 -185.51194 -185.51194 2.4557028 3.6892286 8.050171 -4.3722913 -185.51194 0 1571300 -185.51199 -185.51199 -0.16324929 -0.82076948 0.088098363 0.24292325 -185.51199 0 1571400 -185.51199 -185.51199 -0.020197889 -0.03145999 -0.035636828 0.0065031498 -185.51199 0 1571500 -185.51199 -185.51199 0.0080195926 0.018396983 -0.0083246048 0.0139864 -185.51199 0 1571600 -185.51199 -185.51199 -0.005485187 -0.021134184 0.018665815 -0.013987192 -185.51199 0 1571700 -185.51199 -185.51199 -9.5824483e-05 0.0039262124 -0.010685748 0.0064720623 -185.51199 0 1571800 -185.51199 -185.51199 0.0039360355 0.0073851734 0.011659087 -0.007236154 -185.51199 0 1571900 -185.51199 -185.51199 -3.5437988e-05 0.00096287551 -0.001319765 0.00025057556 -185.51199 0 1572000 -185.51199 -185.51199 -1.7595775e-05 -1.9110003e-05 -1.634708e-05 -1.7330242e-05 -185.51199 0 1572100 -185.51199 -185.51199 -4.7130559e-08 -2.9695329e-08 -5.8437565e-08 -5.3258782e-08 -185.51199 0 1572200 -185.51199 -185.51199 2.0456378e-08 4.3425909e-08 2.6324837e-08 -8.3816122e-09 -185.51199 0 1572299 -185.51199 -185.51199 1.3223775e-09 4.3859464e-09 7.8986311e-10 -1.2086771e-09 -185.51199 0 Loop time of 15.1606 on 1 procs for 1167 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.511183922 -185.511986189 -185.511986189 Force two-norm initial, final = 0.382179 1.96188e-11 Force max component initial, final = 0.311445 1.82841e-11 Final line search alpha, max atom move = 1 1.82841e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.064 | 13.064 | 13.064 | 0.0 | 86.17 Neigh | 0.58616 | 0.58616 | 0.58616 | 0.0 | 3.87 Comm | 0.42179 | 0.42179 | 0.42179 | 0.0 | 2.78 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.022756 | 0.022756 | 0.022756 | 0.0 | 0.15 Other | | 1.065 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572299 -185.53661 -185.53661 -14.151089 37.330875 -25.930082 -53.854061 -185.53661 0 1572300 -185.53667 -185.53667 11.765059 17.307618 3.7350704 14.252489 -185.53667 0 1572400 -185.53708 -185.53708 0.35101989 0.43875384 0.30413529 0.31017056 -185.53708 0 1572500 -185.5371 -185.5371 -1.1445566 -2.1049073 -1.0498768 -0.27888581 -185.5371 0 1572600 -185.5371 -185.5371 0.011058532 -0.028720144 0.024958952 0.036936789 -185.5371 0 1572700 -185.5371 -185.5371 0.001245834 0.069804397 -0.019448577 -0.046618319 -185.5371 0 1572800 -185.5371 -185.5371 -0.0001490733 -0.004255129 0.0026810396 0.0011268695 -185.5371 0 1572900 -185.5371 -185.5371 0.0078272235 0.0088223279 0.007536685 0.0071226576 -185.5371 0 1573000 -185.5371 -185.5371 0.0001014247 0.00011642583 9.8749271e-05 8.9099004e-05 -185.5371 0 1573100 -185.5371 -185.5371 6.5580352e-07 3.0635194e-06 3.0806223e-06 -4.1767312e-06 -185.5371 0 1573116 -185.5371 -185.5371 -9.9698479e-08 -2.3151916e-07 -2.2390772e-07 1.5633144e-07 -185.5371 0 Loop time of 11.0276 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 = -185.536614734 -185.53709835 -185.53709835 Force two-norm initial, final = 0.296292 5.06463e-09 Force max component initial, final = 0.224575 1.23137e-09 Final line search alpha, max atom move = 1 1.23137e-09 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1487 | 9.1487 | 9.1487 | 0.0 | 82.96 Neigh | 0.7004 | 0.7004 | 0.7004 | 0.0 | 6.35 Comm | 0.3211 | 0.3211 | 0.3211 | 0.0 | 2.91 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.02201 | 0.02201 | 0.02201 | 0.0 | 0.20 Other | | 0.8351 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 154 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 : 1573116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573116 -185.54955 -185.54955 6.1090044 37.3071 -11.211988 -7.7680987 -185.54955 0 1573200 -185.54964 -185.54964 -0.02664593 0.034664435 -2.7898755 2.6752733 -185.54964 0 1573300 -185.54964 -185.54964 0.11821581 0.42005348 -0.24515782 0.17975178 -185.54964 0 1573400 -185.54965 -185.54965 0.028025035 -0.032274612 -0.056156991 0.17250671 -185.54965 0 1573500 -185.54965 -185.54965 -0.0014027026 0.00094787287 -0.0013305738 -0.0038254069 -185.54965 0 1573600 -185.54965 -185.54965 -0.00014293471 -0.00024703529 -9.389032e-05 -8.787852e-05 -185.54965 0 1573700 -185.54965 -185.54965 -4.9576841e-06 -3.5637138e-06 -8.2092727e-06 -3.1000659e-06 -185.54965 0 1573783 -185.54965 -185.54965 3.6070319e-07 8.19244e-07 -6.833455e-07 9.4621106e-07 -185.54965 0 Loop time of 8.74719 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.549546129 -185.549645646 -185.549645646 Force two-norm initial, final = 0.166544 7.26659e-09 Force max component initial, final = 0.155551 3.94558e-09 Final line search alpha, max atom move = 1 3.94558e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4886 | 7.4886 | 7.4886 | 0.0 | 85.61 Neigh | 0.33266 | 0.33266 | 0.33266 | 0.0 | 3.80 Comm | 0.16146 | 0.16146 | 0.16146 | 0.0 | 1.85 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.02 Other | | 0.7628 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573783 -185.54734 -185.54734 0.80725042 15.100406 -15.858994 3.1803393 -185.54734 0 1573800 -185.54735 -185.54735 0.22277071 0.7682725 0.18915984 -0.2891202 -185.54735 0 1573900 -185.54735 -185.54735 -0.38524189 -0.17904762 -0.3116277 -0.66505037 -185.54735 0 1574000 -185.54735 -185.54735 -0.081010975 -0.24696165 -0.22137932 0.22530804 -185.54735 0 1574100 -185.54735 -185.54735 0.072594126 0.064345511 -0.081724297 0.23516117 -185.54735 0 1574200 -185.54735 -185.54735 -0.043657411 -0.067800734 -0.040321135 -0.022850363 -185.54735 0 1574300 -185.54735 -185.54735 0.011556828 0.10548119 -0.12077007 0.049959363 -185.54735 0 1574400 -185.54735 -185.54735 0.020901794 0.048741585 -0.00046073176 0.01442453 -185.54735 0 1574500 -185.54735 -185.54735 0.0027695174 0.0056801722 -0.00048815169 0.0031165316 -185.54735 0 1574600 -185.54735 -185.54735 -0.00015519085 -0.00024803678 -0.00024073544 2.319967e-05 -185.54735 0 1574700 -185.54735 -185.54735 -6.5515897e-06 2.2833666e-05 3.2214644e-06 -4.5709899e-05 -185.54735 0 1574800 -185.54735 -185.54735 -4.1892266e-07 -4.4372492e-06 4.3634965e-06 -1.1830152e-06 -185.54735 0 1574823 -185.54735 -185.54735 5.5850001e-07 7.0018266e-07 7.1692005e-07 2.5839732e-07 -185.54735 0 Loop time of 13.0456 on 1 procs for 1040 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.547336043 -185.547354704 -185.547354704 Force two-norm initial, final = 0.0925302 4.35001e-09 Force max component initial, final = 0.0661269 2.98965e-09 Final line search alpha, max atom move = 1 2.98965e-09 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.96 | 11.96 | 11.96 | 0.0 | 91.68 Neigh | 0.0060792 | 0.0060792 | 0.0060792 | 0.0 | 0.05 Comm | 0.35047 | 0.35047 | 0.35047 | 0.0 | 2.69 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0020785 | 0.0020785 | 0.0020785 | 0.0 | 0.02 Other | | 0.7263 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4697 ave 4697 max 4697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1574823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574823 -185.52902 -185.52902 12.279453 0.73551283 -8.5624684 44.665314 -185.52902 0 1574900 -185.52925 -185.52925 1.6930616 2.9814447 4.5959106 -2.4981704 -185.52925 0 1575000 -185.52926 -185.52926 -0.16122041 0.18777853 -0.32086957 -0.35057019 -185.52926 0 1575100 -185.52926 -185.52926 0.05466664 0.063686936 -0.016737827 0.11705081 -185.52926 0 1575200 -185.52926 -185.52926 -0.019708669 -0.017859049 -0.021290113 -0.019976846 -185.52926 0 1575224 -185.52926 -185.52926 0.0001007151 0.0013717104 -0.00046112119 -0.00060844392 -185.52926 0 Loop time of 5.36667 on 1 procs for 401 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.529023823 -185.529263496 -185.529263496 Force two-norm initial, final = 0.191612 6.76419e-06 Force max component initial, final = 0.186241 5.72039e-06 Final line search alpha, max atom move = 1 5.72039e-06 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5626 | 4.5626 | 4.5626 | 0.0 | 85.02 Neigh | 0.32336 | 0.32336 | 0.32336 | 0.0 | 6.03 Comm | 0.1597 | 0.1597 | 0.1597 | 0.0 | 2.98 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.02 Other | | 0.3201 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 1575224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575224 -185.49591 -185.49591 11.242706 -15.610009 -7.624076 56.962203 -185.49591 0 1575300 -185.49645 -185.49645 0.66117714 1.2148455 0.64120897 0.12747699 -185.49645 0 1575400 -185.49648 -185.49648 0.23070668 -0.074416387 0.08129448 0.68524195 -185.49648 0 1575500 -185.49648 -185.49648 -0.13450495 -0.16358233 -0.14551754 -0.094414966 -185.49648 0 1575600 -185.49648 -185.49648 0.019107143 0.023482611 0.011298888 0.022539929 -185.49648 0 1575700 -185.49648 -185.49648 0.00038025424 0.0023192219 0.0063794593 -0.0075579184 -185.49648 0 1575800 -185.49648 -185.49648 -0.00064244254 -0.00095198431 -0.00016295894 -0.00081238436 -185.49648 0 1575820 -185.49648 -185.49648 -6.8106296e-05 0.0013106962 -0.00093175913 -0.00058325599 -185.49648 0 Loop time of 8.08003 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.495913898 -185.496478372 -185.496478372 Force two-norm initial, final = 0.252736 7.69211e-06 Force max component initial, final = 0.237541 5.467e-06 Final line search alpha, max atom move = 1 5.467e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6207 | 6.6207 | 6.6207 | 0.0 | 81.94 Neigh | 0.54022 | 0.54022 | 0.54022 | 0.0 | 6.69 Comm | 0.25874 | 0.25874 | 0.25874 | 0.0 | 3.20 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.02 Other | | 0.6588 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 126 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575820 -185.45076 -185.45076 19.454259 -23.552867 -1.5232799 83.438923 -185.45076 0 1575900 -185.45184 -185.45184 -0.70825877 0.42840998 -0.97963577 -1.5735505 -185.45184 0 1576000 -185.45187 -185.45187 1.8843213 1.3878877 1.1394873 3.1255888 -185.45187 0 1576100 -185.45188 -185.45188 -0.029144804 -0.060814369 -0.032642162 0.0060221182 -185.45188 0 1576200 -185.45188 -185.45188 0.13570832 0.078027077 0.23760317 0.091494716 -185.45188 0 1576300 -185.45188 -185.45188 -0.025557744 -0.011620789 -0.044865952 -0.020186491 -185.45188 0 1576400 -185.45188 -185.45188 -0.00012624103 -0.00060498968 -0.00019940017 0.00042566675 -185.45188 0 1576500 -185.45188 -185.45188 -1.0594099e-06 -1.5746323e-05 1.8766815e-06 1.0691412e-05 -185.45188 0 1576600 -185.45188 -185.45188 -3.9237551e-07 1.6770763e-06 3.6079769e-06 -6.4621797e-06 -185.45188 0 1576700 -185.45188 -185.45188 4.0184762e-07 1.4526188e-06 2.7970772e-07 -5.2678369e-07 -185.45188 0 1576720 -185.45188 -185.45188 3.201159e-07 1.6833751e-07 1.0424473e-06 -2.5043715e-07 -185.45188 0 Loop time of 12.158 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.450759633 -185.451878098 -185.451878098 Force two-norm initial, final = 0.367511 4.53084e-09 Force max component initial, final = 0.347988 4.34822e-09 Final line search alpha, max atom move = 1 4.34822e-09 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 85.53 Neigh | 0.62739 | 0.62739 | 0.62739 | 0.0 | 5.16 Comm | 0.33141 | 0.33141 | 0.33141 | 0.0 | 2.73 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 0.02 Other | | 0.7977 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 180 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 : 1576720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576720 -185.39732 -185.39732 22.523853 -34.20071 1.8617183 99.910551 -185.39732 0 1576800 -185.39884 -185.39884 5.2168701 3.8716531 11.880761 -0.10180329 -185.39884 0 1576900 -185.39888 -185.39888 -0.43250286 -0.11351384 -0.87141438 -0.31258035 -185.39888 0 1577000 -185.39888 -185.39888 -0.019340065 -0.16866177 -0.080175949 0.19081752 -185.39888 0 1577100 -185.39888 -185.39888 -0.027698808 -0.10464385 -0.1927629 0.21431032 -185.39888 0 1577200 -185.39888 -185.39888 -0.06293556 -0.1009629 -0.061037516 -0.026806265 -185.39888 0 1577300 -185.39888 -185.39888 -0.023240637 0.0069882939 0.020179349 -0.096889553 -185.39888 0 1577400 -185.39888 -185.39888 0.066967601 0.10127299 0.060433667 0.039196144 -185.39888 0 1577500 -185.39888 -185.39888 4.2586311e-05 0.0004005754 -8.6268726e-05 -0.00018654774 -185.39888 0 1577600 -185.39888 -185.39888 -9.4487705e-05 -4.1407332e-05 -0.00010164351 -0.00014041227 -185.39888 0 1577700 -185.39888 -185.39888 4.6385515e-08 6.4138559e-08 1.5341599e-07 -7.8398006e-08 -185.39888 0 1577745 -185.39888 -185.39888 -1.4673695e-08 -2.3160268e-08 -5.0341675e-09 -1.5826649e-08 -185.39888 0 Loop time of 13.3715 on 1 procs for 1025 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.397323583 -185.398882294 -185.398882294 Force two-norm initial, final = 0.447407 1.9382e-10 Force max component initial, final = 0.416757 9.6651e-11 Final line search alpha, max atom move = 0.5 4.83255e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.399 | 11.399 | 11.399 | 0.0 | 85.25 Neigh | 0.6433 | 0.6433 | 0.6433 | 0.0 | 4.81 Comm | 0.33644 | 0.33644 | 0.33644 | 0.0 | 2.52 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0020318 | 0.0020318 | 0.0020318 | 0.0 | 0.02 Other | | 0.9908 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 1577745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577745 -185.33935 -185.33935 12.23305 -55.995995 -7.5794707 100.27462 -185.33935 0 1577800 -185.34088 -185.34088 -4.2205161 -7.4050384 -3.5882302 -1.6682797 -185.34088 0 1577900 -185.34099 -185.34099 0.63761367 0.7240455 0.7754236 0.41337192 -185.34099 0 1578000 -185.34101 -185.34101 -0.48664511 0.29462528 -1.4122545 -0.34230609 -185.34101 0 1578100 -185.34101 -185.34101 0.050410403 0.075834023 0.055713544 0.019683642 -185.34101 0 1578200 -185.34101 -185.34101 0.0032450716 -0.0026171041 0.0059107956 0.0064415233 -185.34101 0 1578292 -185.34101 -185.34101 4.9612487e-05 -0.00018183408 3.6458682e-05 0.00029421286 -185.34101 0 Loop time of 7.82138 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 = -185.339350713 -185.341012158 -185.341012158 Force two-norm initial, final = 0.487222 1.61416e-06 Force max component initial, final = 0.418362 1.22722e-06 Final line search alpha, max atom move = 1 1.22722e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0814 | 6.0814 | 6.0814 | 0.0 | 77.75 Neigh | 1.1145 | 1.1145 | 1.1145 | 0.0 | 14.25 Comm | 0.27384 | 0.27384 | 0.27384 | 0.0 | 3.50 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.01 Other | | 0.3504 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 204 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 : 1578292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578292 -185.28092 -185.28092 14.516532 -56.699144 -0.10213589 100.35087 -185.28092 0 1578300 -185.28206 -185.28206 -4.761505 16.641729 -9.3864077 -21.539836 -185.28206 0 1578400 -185.28257 -185.28257 -4.0275448 -1.1638314 -3.2239502 -7.6948527 -185.28257 0 1578500 -185.28259 -185.28259 -0.15551023 -0.12870157 -0.16271023 -0.17511888 -185.28259 0 1578600 -185.28259 -185.28259 -0.057609888 -0.069028201 -0.22719647 0.12339501 -185.28259 0 1578700 -185.28259 -185.28259 0.0046596569 0.012944082 0.015806781 -0.014771892 -185.28259 0 1578800 -185.28259 -185.28259 0.00011093266 -0.0014819621 0.0016047106 0.00021004943 -185.28259 0 1578900 -185.28259 -185.28259 1.5171066e-05 5.0069899e-06 6.2600571e-06 3.424615e-05 -185.28259 0 1579000 -185.28259 -185.28259 5.9136094e-10 -1.2206525e-08 2.1212353e-08 -7.231745e-09 -185.28259 0 1579100 -185.28259 -185.28259 -2.3343863e-10 -1.2158196e-09 -4.8598204e-10 1.0014857e-09 -185.28259 0 1579200 -185.28259 -185.28259 -2.9499386e-10 1.413167e-09 -3.9420108e-10 -1.9039475e-09 -185.28259 0 1579212 -185.28259 -185.28259 -3.4963745e-10 -8.9798036e-10 -4.2543318e-10 2.745012e-10 -185.28259 0 Loop time of 12.403 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.28091856 -185.282593275 -185.282593275 Force two-norm initial, final = 0.488292 4.88988e-12 Force max component initial, final = 0.418748 3.74883e-12 Final line search alpha, max atom move = 1 3.74883e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.432 | 10.432 | 10.432 | 0.0 | 84.11 Neigh | 0.72476 | 0.72476 | 0.72476 | 0.0 | 5.84 Comm | 0.27475 | 0.27475 | 0.27475 | 0.0 | 2.22 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.022371 | 0.022371 | 0.022371 | 0.0 | 0.18 Other | | 0.9484 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 174 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579212 -185.22542 -185.22542 13.554951 -56.79112 0.65209314 96.80388 -185.22542 0 1579300 -185.22695 -185.22695 0.87292625 2.2106897 0.80289908 -0.39480998 -185.22695 0 1579400 -185.22698 -185.22698 3.1776492 4.1296793 3.137307 2.2659613 -185.22698 0 1579500 -185.22698 -185.22698 0.80733251 0.63897852 -0.0018604532 1.7848795 -185.22698 0 1579600 -185.22698 -185.22698 -0.047955206 0.2954208 -0.56233038 0.12304396 -185.22698 0 1579700 -185.22698 -185.22698 0.00069382826 0.0024852855 0.0011354114 -0.0015392121 -185.22698 0 1579800 -185.22698 -185.22698 0.0029294141 0.0013538291 0.0067839388 0.00065047434 -185.22698 0 1579821 -185.22698 -185.22698 -0.0010951131 -0.0031549343 0.0066688909 -0.0067992958 -185.22698 0 Loop time of 8.51944 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 = -185.225417702 -185.226984797 -185.226984797 Force two-norm initial, final = 0.475327 4.23089e-05 Force max component initial, final = 0.404008 2.83717e-05 Final line search alpha, max atom move = 1 2.83717e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5547 | 6.5547 | 6.5547 | 0.0 | 76.94 Neigh | 1.015 | 1.015 | 1.015 | 0.0 | 11.91 Comm | 0.33637 | 0.33637 | 0.33637 | 0.0 | 3.95 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.01 Other | | 0.612 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 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 : 1579821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579821 -185.17566 -185.17566 21.726508 -43.392475 11.867318 96.70468 -185.17566 0 1579900 -185.17718 -185.17718 -1.3406961 -3.2967708 1.4309162 -2.1562338 -185.17718 0 1580000 -185.17722 -185.17722 0.86722883 0.82309372 0.21652677 1.562066 -185.17722 0 1580100 -185.17724 -185.17724 0.27327314 -0.2918879 0.24075872 0.87094859 -185.17724 0 1580200 -185.17724 -185.17724 0.11450811 0.053484633 0.34268142 -0.052641726 -185.17724 0 1580300 -185.17724 -185.17724 -0.065980483 -0.11231746 -0.12152587 0.035901885 -185.17724 0 1580400 -185.17724 -185.17724 0.043423435 0.13765802 0.22012926 -0.22751698 -185.17724 0 1580500 -185.17724 -185.17724 -0.024714939 -0.022334714 -0.024718136 -0.027091968 -185.17724 0 1580595 -185.17724 -185.17724 -0.0028992429 -0.0038749592 -0.002683369 -0.0021394004 -185.17724 0 Loop time of 10.7459 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.175658457 -185.177240975 -185.177240975 Force two-norm initial, final = 0.451528 2.17795e-05 Force max component initial, final = 0.403675 1.61842e-05 Final line search alpha, max atom move = 1 1.61842e-05 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6281 | 8.6281 | 8.6281 | 0.0 | 80.29 Neigh | 0.99726 | 0.99726 | 0.99726 | 0.0 | 9.28 Comm | 0.26617 | 0.26617 | 0.26617 | 0.0 | 2.48 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.01 Other | | 0.8526 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 212 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 : 1580595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580595 -185.13443 -185.13443 18.742871 -40.851868 6.6892508 90.391231 -185.13443 0 1580600 -185.1351 -185.1351 -15.132035 -5.3230975 -8.2026426 -31.870366 -185.1351 0 1580700 -185.13546 -185.13546 -1.7877615 -0.76507176 -0.61920754 -3.9790052 -185.13546 0 1580800 -185.13549 -185.13549 -2.8002678 -1.7323808 -2.1351273 -4.5332953 -185.13549 0 1580900 -185.1355 -185.1355 -0.69043833 -0.41723586 -0.32968373 -1.3243954 -185.1355 0 1581000 -185.13551 -185.13551 -0.17835759 -0.29957251 -0.081830788 -0.15366948 -185.13551 0 1581100 -185.13551 -185.13551 0.13713585 0.5730094 0.33970901 -0.50131087 -185.13551 0 1581200 -185.13551 -185.13551 0.0052952549 -0.003030607 -0.01467297 0.033589341 -185.13551 0 1581300 -185.13551 -185.13551 -0.012567663 -0.010720975 -0.01423685 -0.012745164 -185.13551 0 1581400 -185.13551 -185.13551 -0.00029612323 -0.0021942812 -0.00062291853 0.00192883 -185.13551 0 1581500 -185.13551 -185.13551 -0.00057129906 0.0055247136 -0.0067845632 -0.00045404764 -185.13551 0 1581600 -185.13551 -185.13551 -8.1861391e-05 -4.9755698e-05 -4.6334487e-05 -0.00014949399 -185.13551 0 1581693 -185.13551 -185.13551 1.8101232e-07 -1.251744e-05 -1.1751809e-05 2.4812286e-05 -185.13551 0 Loop time of 15.7658 on 1 procs for 1098 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.134430811 -185.135509393 -185.135509393 Force two-norm initial, final = 0.42013 1.72702e-07 Force max component initial, final = 0.377443 1.03595e-07 Final line search alpha, max atom move = 1 1.03595e-07 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.38 | 12.38 | 12.38 | 0.0 | 78.52 Neigh | 1.9043 | 1.9043 | 1.9043 | 0.0 | 12.08 Comm | 0.47948 | 0.47948 | 0.47948 | 0.0 | 3.04 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.022712 | 0.022712 | 0.022712 | 0.0 | 0.14 Other | | 0.9794 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 412 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581693 -185.10179 -185.10179 17.736112 -36.60773 11.435808 78.38026 -185.10179 0 1581700 -185.10224 -185.10224 0.18136686 -1.3338067 -2.0822514 3.9601586 -185.10224 0 1581800 -185.1025 -185.1025 1.5010896 3.2583766 -1.3142591 2.5591513 -185.1025 0 1581900 -185.1025 -185.1025 -0.069925037 -0.32996907 -0.47679672 0.59699068 -185.1025 0 1582000 -185.10251 -185.10251 -0.70247112 -0.51594273 -0.36096925 -1.2305014 -185.10251 0 1582100 -185.10251 -185.10251 0.1352198 -0.16743018 0.45458427 0.1185053 -185.10251 0 1582200 -185.10251 -185.10251 0.18462566 0.28019902 -0.13639178 0.41006974 -185.10251 0 1582300 -185.10251 -185.10251 -0.10440876 -0.14415059 -0.076991205 -0.09208449 -185.10251 0 1582400 -185.10251 -185.10251 0.0076195323 0.0015388851 0.01012068 0.011199032 -185.10251 0 1582500 -185.10251 -185.10251 0.0011185038 0.0011056651 0.00078938475 0.0014604617 -185.10251 0 1582600 -185.10251 -185.10251 2.4865409e-06 3.0847692e-07 5.0876464e-06 2.0634995e-06 -185.10251 0 1582700 -185.10251 -185.10251 3.3848513e-06 4.319808e-06 5.3501423e-06 4.846035e-07 -185.10251 0 1582800 -185.10251 -185.10251 1.9463278e-07 2.669243e-08 2.8078571e-07 2.7642019e-07 -185.10251 0 1582878 -185.10251 -185.10251 9.3779112e-08 -6.0824694e-08 2.4197077e-07 1.0019126e-07 -185.10251 0 Loop time of 15.3921 on 1 procs for 1185 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.101791027 -185.102509788 -185.102509788 Force two-norm initial, final = 0.367995 1.125e-09 Force max component initial, final = 0.327352 1.01066e-09 Final line search alpha, max atom move = 1 1.01066e-09 Iterations, force evaluations = 1185 2369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.57 | 13.57 | 13.57 | 0.0 | 88.16 Neigh | 0.59319 | 0.59319 | 0.59319 | 0.0 | 3.85 Comm | 0.41889 | 0.41889 | 0.41889 | 0.0 | 2.72 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0024235 | 0.0024235 | 0.0024235 | 0.0 | 0.02 Other | | 0.8071 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 124 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582878 -185.07934 -185.07934 11.991849 -25.992694 9.7216157 52.246625 -185.07934 0 1582900 -185.07963 -185.07963 0.82312402 4.3698291 5.8609965 -7.7614536 -185.07963 0 1583000 -185.07967 -185.07967 -4.2764009 -4.4565742 -4.5662315 -3.8063971 -185.07967 0 1583100 -185.07968 -185.07968 0.059878903 0.33884381 0.025278839 -0.18448594 -185.07968 0 1583200 -185.07968 -185.07968 -0.0026649749 -0.0027007619 -0.0056352749 0.00034111208 -185.07968 0 1583300 -185.07968 -185.07968 0.000396079 0.0012061719 -0.00016772249 0.00014978757 -185.07968 0 1583400 -185.07968 -185.07968 0.00016481541 0.0001920202 0.00085260051 -0.00055017447 -185.07968 0 1583415 -185.07968 -185.07968 -6.1675195e-06 4.6237711e-05 1.5159294e-05 -7.9899564e-05 -185.07968 0 Loop time of 7.26186 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.079335349 -185.079684455 -185.079684455 Force two-norm initial, final = 0.249699 4.27165e-07 Force max component initial, final = 0.218245 3.3374e-07 Final line search alpha, max atom move = 1 3.3374e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0211 | 6.0211 | 6.0211 | 0.0 | 82.91 Neigh | 0.50922 | 0.50922 | 0.50922 | 0.0 | 7.01 Comm | 0.22706 | 0.22706 | 0.22706 | 0.0 | 3.13 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.02 Other | | 0.5032 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 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 : 1583415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583415 -185.06728 -185.06728 8.2437595 -5.5282132 1.456679 28.802813 -185.06728 0 1583500 -185.06739 -185.06739 0.44990412 0.39437134 -1.7231562 2.6784972 -185.06739 0 1583600 -185.06739 -185.06739 0.0034762679 -0.0088284838 0.041196442 -0.021939155 -185.06739 0 1583700 -185.06739 -185.06739 -0.027772247 -0.016330731 -0.018132317 -0.048853693 -185.06739 0 1583800 -185.06739 -185.06739 0.00021065132 0.0090827251 -0.0055727523 -0.0028780189 -185.06739 0 1583900 -185.06739 -185.06739 0.00030280622 0.0024097475 -0.0014835586 -1.777022e-05 -185.06739 0 1584000 -185.06739 -185.06739 5.9165619e-06 7.5603484e-06 6.6988457e-05 -5.679912e-05 -185.06739 0 1584100 -185.06739 -185.06739 1.3927884e-07 1.5673777e-07 1.8517936e-07 7.5919383e-08 -185.06739 0 1584121 -185.06739 -185.06739 -4.9910248e-10 8.2170225e-09 -3.9409804e-09 -5.7733495e-09 -185.06739 0 Loop time of 9.06754 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.067275209 -185.067389519 -185.067389519 Force two-norm initial, final = 0.124391 8.22939e-10 Force max component initial, final = 0.12033 1.69484e-10 Final line search alpha, max atom move = 0.5 8.47422e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9089 | 7.9089 | 7.9089 | 0.0 | 87.22 Neigh | 0.22298 | 0.22298 | 0.22298 | 0.0 | 2.46 Comm | 0.24334 | 0.24334 | 0.24334 | 0.0 | 2.68 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.038176 | 0.038176 | 0.038176 | 0.0 | 0.42 Other | | 0.6539 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 57 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584121 -185.06575 -185.06575 4.5221638 0.53221025 4.7669504 8.2673307 -185.06575 0 1584200 -185.06576 -185.06576 -0.058067735 -0.026960869 -0.33155966 0.18431733 -185.06576 0 1584300 -185.06576 -185.06576 -0.0065609686 -0.04505668 -0.022906195 0.04827997 -185.06576 0 1584400 -185.06576 -185.06576 -0.0018219964 5.7516932e-07 -0.0023348373 -0.0031317269 -185.06576 0 1584500 -185.06576 -185.06576 -0.0013371372 -0.00097883415 -0.0014061055 -0.0016264721 -185.06576 0 1584600 -185.06576 -185.06576 0.00020825103 0.00021325612 0.00010611077 0.00030538619 -185.06576 0 1584641 -185.06576 -185.06576 4.0137607e-05 7.1631589e-05 5.7070537e-05 -8.289305e-06 -185.06576 0 Loop time of 6.52567 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.065750791 -185.065759049 -185.065759049 Force two-norm initial, final = 0.0403012 4.87092e-07 Force max component initial, final = 0.0345414 2.99294e-07 Final line search alpha, max atom move = 1 2.99294e-07 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8541 | 5.8541 | 5.8541 | 0.0 | 89.71 Neigh | 0.024938 | 0.024938 | 0.024938 | 0.0 | 0.38 Comm | 0.10009 | 0.10009 | 0.10009 | 0.0 | 1.53 Output | 0.016506 | 0.016506 | 0.016506 | 0.0 | 0.25 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.02 Other | | 0.529 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 1584641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584641 -185.07528 -185.07528 -3.5440969 7.1423955 -1.0082735 -16.766413 -185.07528 0 1584700 -185.07532 -185.07532 -0.40249354 -0.56452818 -0.15068263 -0.4922698 -185.07532 0 1584800 -185.07533 -185.07533 -0.044600439 -0.061670173 -0.09640818 0.024277036 -185.07533 0 1584900 -185.07533 -185.07533 -0.16530116 -0.21871058 -0.20530028 -0.071892636 -185.07533 0 1585000 -185.07533 -185.07533 0.0024491454 0.0058369528 0.012640257 -0.011129774 -185.07533 0 1585100 -185.07533 -185.07533 0.0018969636 0.0011909907 0.0011856273 0.0033142728 -185.07533 0 1585157 -185.07533 -185.07533 -1.287074e-06 -4.4228486e-06 -1.5988748e-06 2.1605014e-06 -185.07533 0 Loop time of 6.64364 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.075280499 -185.075326937 -185.075326937 Force two-norm initial, final = 0.0774856 5.17229e-08 Force max component initial, final = 0.070054 1.84784e-08 Final line search alpha, max atom move = 1 1.84784e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8529 | 5.8529 | 5.8529 | 0.0 | 88.10 Neigh | 0.22371 | 0.22371 | 0.22371 | 0.0 | 3.37 Comm | 0.12676 | 0.12676 | 0.12676 | 0.0 | 1.91 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.02 Other | | 0.439 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585157 -185.09519 -185.09519 5.0271802 29.851206 2.4402732 -17.209938 -185.09519 0 1585200 -185.09532 -185.09532 0.10459042 0.31889958 0.93023604 -0.93536435 -185.09532 0 1585300 -185.09532 -185.09532 0.38689575 0.22438456 0.24552093 0.69078175 -185.09532 0 1585400 -185.09532 -185.09532 0.061117077 0.1173283 0.086536953 -0.020514023 -185.09532 0 1585500 -185.09532 -185.09532 0.029865808 0.084965313 0.081307964 -0.076675854 -185.09532 0 1585600 -185.09532 -185.09532 -0.00023879178 0.0028455642 -0.00040086644 -0.0031610731 -185.09532 0 1585700 -185.09532 -185.09532 -0.00012266619 0.00049200713 -0.00089156367 3.1557971e-05 -185.09532 0 1585800 -185.09532 -185.09532 -3.4741567e-05 -3.9827164e-05 -4.6011474e-05 -1.8386063e-05 -185.09532 0 1585900 -185.09532 -185.09532 6.1450825e-10 3.207095e-08 4.0341867e-07 -4.3364609e-07 -185.09532 0 1585905 -185.09532 -185.09532 -8.8836937e-08 -1.1000715e-07 -7.4721275e-08 -8.1782386e-08 -185.09532 0 Loop time of 9.45138 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.095190097 -185.095322398 -185.095322398 Force two-norm initial, final = 0.146646 2.89717e-09 Force max component initial, final = 0.12472 7.48584e-10 Final line search alpha, max atom move = 0.5 3.74292e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5747 | 8.5747 | 8.5747 | 0.0 | 90.72 Neigh | 0.13804 | 0.13804 | 0.13804 | 0.0 | 1.46 Comm | 0.17826 | 0.17826 | 0.17826 | 0.0 | 1.89 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.02 Other | | 0.5585 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 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 : 1585905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585905 -185.12466 -185.12466 -6.3426328 33.230859 -2.766833 -49.491924 -185.12466 0 1586000 -185.12507 -185.12507 -1.5842178 -2.7046215 -2.5357307 0.48769886 -185.12507 0 1586100 -185.12509 -185.12509 -0.80257772 -1.616681 -1.6941114 0.90305929 -185.12509 0 1586200 -185.1251 -185.1251 -0.51594425 -1.0814388 -0.94196308 0.4755691 -185.1251 0 1586300 -185.1251 -185.1251 0.30103237 0.46026425 0.35073665 0.092096221 -185.1251 0 1586400 -185.1251 -185.1251 -0.029396022 -0.018423239 -0.037974859 -0.031789969 -185.1251 0 1586500 -185.1251 -185.1251 -0.029694309 -0.024767748 -0.038277012 -0.026038166 -185.1251 0 1586600 -185.1251 -185.1251 0.0019995385 0.0017587974 0.001175587 0.0030642312 -185.1251 0 1586611 -185.1251 -185.1251 -2.5640105e-07 -3.9832741e-05 3.6298014e-05 2.7655238e-06 -185.1251 0 Loop time of 10.867 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.124663837 -185.125100935 -185.125100935 Force two-norm initial, final = 0.25288 9.70563e-07 Force max component initial, final = 0.206787 1.99705e-07 Final line search alpha, max atom move = 0.5 9.98525e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9512 | 7.9512 | 7.9512 | 0.0 | 73.17 Neigh | 1.7883 | 1.7883 | 1.7883 | 0.0 | 16.46 Comm | 0.30104 | 0.30104 | 0.30104 | 0.0 | 2.77 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.021861 | 0.021861 | 0.021861 | 0.0 | 0.20 Other | | 0.8043 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 416 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586611 -185.1628 -185.1628 -15.194937 33.255923 -8.0096947 -70.831041 -185.1628 0 1586700 -185.16363 -185.16363 -0.66216631 -4.2902355 -3.2674593 5.5711959 -185.16363 0 1586800 -185.16366 -185.16366 -1.0996059 -2.105989 -2.1803457 0.98751715 -185.16366 0 1586900 -185.16368 -185.16368 -0.67177661 -1.4500152 -1.3065378 0.74122325 -185.16368 0 1587000 -185.16368 -185.16368 -1.0125706 -1.9373173 -1.7748465 0.67445207 -185.16368 0 1587100 -185.16369 -185.16369 0.065901226 -0.045982746 0.45762361 -0.21393719 -185.16369 0 1587200 -185.16369 -185.16369 -0.12208559 -0.33524485 -0.31777978 0.28676786 -185.16369 0 1587300 -185.16369 -185.16369 -0.075594483 -0.052546155 -0.050498137 -0.12373916 -185.16369 0 1587400 -185.16369 -185.16369 0.0075136564 0.0076091533 0.012293319 0.0026384968 -185.16369 0 1587500 -185.16369 -185.16369 0.0005939419 -0.00068499656 0.0012900967 0.0011767256 -185.16369 0 1587600 -185.16369 -185.16369 -0.00016938749 -0.00026942033 -9.2428245e-05 -0.00014631389 -185.16369 0 1587622 -185.16369 -185.16369 -1.881222e-05 4.7474638e-05 -4.9806008e-05 -5.4105289e-05 -185.16369 0 Loop time of 14.5204 on 1 procs for 1011 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.162795044 -185.163687499 -185.163687499 Force two-norm initial, final = 0.333419 5.64588e-07 Force max component initial, final = 0.295916 2.26058e-07 Final line search alpha, max atom move = 1 2.26058e-07 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.414 | 11.414 | 11.414 | 0.0 | 78.61 Neigh | 1.7245 | 1.7245 | 1.7245 | 0.0 | 11.88 Comm | 0.38814 | 0.38814 | 0.38814 | 0.0 | 2.67 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.002084 | 0.002084 | 0.002084 | 0.0 | 0.01 Other | | 0.9909 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 391 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587622 -185.20911 -185.20911 -32.087382 30.960944 -12.435431 -114.78766 -185.20911 0 1587700 -185.21053 -185.21053 -1.6011275 -1.7709485 -2.3157568 -0.71667721 -185.21053 0 1587800 -185.21061 -185.21061 -1.5546376 -3.5617892 -3.078678 1.9765543 -185.21061 0 1587900 -185.21064 -185.21064 -0.86878695 -1.553719 -1.7816962 0.7290543 -185.21064 0 1588000 -185.21065 -185.21065 0.076543887 0.089644419 0.068790795 0.071196446 -185.21065 0 1588100 -185.21065 -185.21065 0.034046654 0.078413022 0.0037597727 0.019967168 -185.21065 0 1588200 -185.21065 -185.21065 0.0035219752 0.0026540375 0.0030791208 0.0048327674 -185.21065 0 1588300 -185.21065 -185.21065 0.0060118598 0.0054344423 0.012993203 -0.000392066 -185.21065 0 1588400 -185.21065 -185.21065 0.00012254526 0.00017200827 2.0098304e-05 0.0001755292 -185.21065 0 1588436 -185.21065 -185.21065 1.3145544e-07 -4.6703107e-07 3.1638556e-06 -2.3024582e-06 -185.21065 0 Loop time of 12.2376 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.209107404 -185.210646867 -185.210646867 Force two-norm initial, final = 0.504183 8.26621e-08 Force max component initial, final = 0.479471 1.86707e-08 Final line search alpha, max atom move = 0.5 9.33535e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1401 | 9.1401 | 9.1401 | 0.0 | 74.69 Neigh | 1.9282 | 1.9282 | 1.9282 | 0.0 | 15.76 Comm | 0.45403 | 0.45403 | 0.45403 | 0.0 | 3.71 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0017166 | 0.0017166 | 0.0017166 | 0.0 | 0.01 Other | | 0.7133 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 434 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588436 -185.26231 -185.26231 -26.097481 41.106612 -8.0076111 -111.39144 -185.26231 0 1588500 -185.26384 -185.26384 7.646562 8.1953051 3.819813 10.924568 -185.26384 0 1588600 -185.26394 -185.26394 -0.69160367 -0.15610171 -1.2318329 -0.68687636 -185.26394 0 1588700 -185.26397 -185.26397 -0.36349931 -0.26951666 -0.42475837 -0.39622291 -185.26397 0 1588800 -185.26397 -185.26397 0.0090870275 0.30473304 -0.24985888 -0.027613079 -185.26397 0 1588900 -185.26397 -185.26397 -0.05791331 -0.1301164 -0.015884098 -0.027739429 -185.26397 0 1589000 -185.26397 -185.26397 -0.011054465 0.010430462 0.027581121 -0.071174978 -185.26397 0 1589100 -185.26397 -185.26397 -0.059516636 -0.059225175 -0.044927844 -0.07439689 -185.26397 0 1589200 -185.26397 -185.26397 -0.020879973 0.039863897 -0.1029847 0.00048088703 -185.26397 0 1589300 -185.26397 -185.26397 -0.00093351688 0.0050290957 -0.0034077183 -0.004421928 -185.26397 0 1589400 -185.26397 -185.26397 -2.2695754e-06 1.34363e-06 -1.8059777e-05 9.9074202e-06 -185.26397 0 1589496 -185.26397 -185.26397 -9.2131762e-09 1.8211959e-06 -1.7239896e-06 -1.2484581e-07 -185.26397 0 Loop time of 14.0315 on 1 procs for 1060 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.262306353 -185.263973957 -185.263973957 Force two-norm initial, final = 0.502723 1.67767e-08 Force max component initial, final = 0.46513 7.60085e-09 Final line search alpha, max atom move = 1 7.60085e-09 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.769 | 11.769 | 11.769 | 0.0 | 83.88 Neigh | 0.97318 | 0.97318 | 0.97318 | 0.0 | 6.94 Comm | 0.36676 | 0.36676 | 0.36676 | 0.0 | 2.61 Output | 0.020772 | 0.020772 | 0.020772 | 0.0 | 0.15 Modify | 0.0022488 | 0.0022488 | 0.0022488 | 0.0 | 0.02 Other | | 0.8994 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 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 : 1589496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589496 -185.31922 -185.31922 -21.136891 43.912171 -4.7698736 -102.55297 -185.31922 0 1589500 -185.31979 -185.31979 100.54054 91.706564 106.90275 103.01232 -185.31979 0 1589600 -185.32086 -185.32086 -2.7902732 -4.0817923 -4.8389767 0.54994947 -185.32086 0 1589700 -185.3209 -185.3209 -1.1159742 -2.3415682 -1.9425614 0.93620702 -185.3209 0 1589800 -185.3209 -185.3209 -0.1455302 -0.25324993 -0.30623865 0.12289797 -185.3209 0 1589900 -185.32091 -185.32091 0.076778081 0.24781905 -0.011666455 -0.005818356 -185.32091 0 1590000 -185.32091 -185.32091 -0.010951324 -0.0080745592 0.012748021 -0.037527433 -185.32091 0 1590100 -185.32091 -185.32091 -0.028880843 -0.037824179 -0.0094343837 -0.039383967 -185.32091 0 1590200 -185.32091 -185.32091 0.0016742517 0.019586084 -0.037172426 0.022609097 -185.32091 0 1590300 -185.32091 -185.32091 -2.1013356e-05 0.00022262883 -0.00018284157 -0.00010282733 -185.32091 0 1590400 -185.32091 -185.32091 2.1733557e-08 3.60676e-08 4.4578486e-08 -1.5445415e-08 -185.32091 0 1590500 -185.32091 -185.32091 3.186441e-10 2.3654496e-10 1.4281882e-09 -7.0880091e-10 -185.32091 0 1590555 -185.32091 -185.32091 5.5948214e-10 3.2536717e-10 3.9583992e-09 -2.60532e-09 -185.32091 0 Loop time of 14.891 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.319223078 -185.320905726 -185.320905726 Force two-norm initial, final = 0.47289 2.00057e-11 Force max component initial, final = 0.428103 1.65221e-11 Final line search alpha, max atom move = 1 1.65221e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.09 | 12.09 | 12.09 | 0.0 | 81.19 Neigh | 1.5601 | 1.5601 | 1.5601 | 0.0 | 10.48 Comm | 0.26492 | 0.26492 | 0.26492 | 0.0 | 1.78 Output | 0.020821 | 0.020821 | 0.020821 | 0.0 | 0.14 Modify | 0.0021763 | 0.0021763 | 0.0021763 | 0.0 | 0.01 Other | | 0.9527 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 346 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590555 -185.37653 -185.37653 -21.093958 49.858484 1.5710508 -114.71141 -185.37653 0 1590600 -185.37825 -185.37825 -7.0536878 -9.558989 -6.1242625 -5.477812 -185.37825 0 1590700 -185.37838 -185.37838 0.76243728 1.3524966 1.3152797 -0.38046442 -185.37838 0 1590800 -185.37839 -185.37839 1.4041962 1.8253674 1.9873844 0.39983673 -185.37839 0 1590900 -185.3784 -185.3784 0.42835945 0.78518654 0.68180332 -0.18191149 -185.3784 0 1591000 -185.3784 -185.3784 -0.19435311 -0.042004492 -0.35165318 -0.18940164 -185.3784 0 1591059 -185.3784 -185.3784 0.011551467 0.0096346653 0.013400806 0.011618931 -185.3784 0 Loop time of 8.22898 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.376528656 -185.378401858 -185.378401858 Force two-norm initial, final = 0.528179 9.64419e-05 Force max component initial, final = 0.478754 5.59208e-05 Final line search alpha, max atom move = 1 5.59208e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9951 | 5.9951 | 5.9951 | 0.0 | 72.85 Neigh | 1.4639 | 1.4639 | 1.4639 | 0.0 | 17.79 Comm | 0.31792 | 0.31792 | 0.31792 | 0.0 | 3.86 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.01 Other | | 0.4509 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22453 ave 22453 max 22453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22453 Ave neighs/atom = 193.56 Neighbor list builds = 403 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591059 -185.43132 -185.43132 -18.006301 41.771351 -0.19983171 -95.590421 -185.43132 0 1591100 -185.43282 -185.43282 -9.0546608 -4.0105223 -17.886 -5.2674599 -185.43282 0 1591200 -185.433 -185.433 0.19994738 0.34510825 1.3425824 -1.0878485 -185.433 0 1591300 -185.43302 -185.43302 0.0047854921 0.085204142 0.0050918189 -0.075939485 -185.43302 0 1591400 -185.43303 -185.43303 0.3171629 0.56446742 0.27237533 0.11464594 -185.43303 0 1591500 -185.43303 -185.43303 -0.0015805684 -0.063531233 0.095330719 -0.036541191 -185.43303 0 1591600 -185.43303 -185.43303 4.8943785e-05 0.00075402249 0.00035099634 -0.00095818747 -185.43303 0 1591700 -185.43303 -185.43303 4.1972456e-06 -1.6098838e-05 -2.0887478e-06 3.0779323e-05 -185.43303 0 1591800 -185.43303 -185.43303 -5.0620448e-07 -1.8148181e-06 -1.2634349e-06 1.5596396e-06 -185.43303 0 1591900 -185.43303 -185.43303 -1.9734692e-07 1.0100819e-07 9.8053086e-08 -7.9110204e-07 -185.43303 0 1592000 -185.43303 -185.43303 2.7625522e-07 -5.4631891e-07 -3.2914697e-07 1.7042315e-06 -185.43303 0 1592100 -185.43303 -185.43303 -8.2364162e-08 -6.6340219e-08 -3.8839687e-08 -1.4191258e-07 -185.43303 0 1592200 -185.43303 -185.43303 -1.5878751e-08 -3.6214221e-08 1.1556866e-09 -1.2577719e-08 -185.43303 0 1592300 -185.43303 -185.43303 3.276285e-09 8.5472348e-09 1.0939568e-09 1.8766335e-10 -185.43303 0 1592322 -185.43303 -185.43303 2.6175817e-10 9.8969301e-10 -4.7834787e-10 2.7392936e-10 -185.43303 0 Loop time of 16.7749 on 1 procs for 1263 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 = -185.431324804 -185.433025617 -185.433025617 Force two-norm initial, final = 0.441795 5.7963e-12 Force max component initial, final = 0.398867 4.12759e-12 Final line search alpha, max atom move = 1 4.12759e-12 Iterations, force evaluations = 1263 2525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.501 | 14.501 | 14.501 | 0.0 | 86.44 Neigh | 0.86037 | 0.86037 | 0.86037 | 0.0 | 5.13 Comm | 0.41284 | 0.41284 | 0.41284 | 0.0 | 2.46 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0025594 | 0.0025594 | 0.0025594 | 0.0 | 0.02 Other | | 0.9981 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 210 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 : 1592322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592322 -185.47952 -185.47952 -15.708414 33.583829 2.8118556 -83.520927 -185.47952 0 1592400 -185.48067 -185.48067 0.34504548 0.86476222 1.0105369 -0.84016263 -185.48067 0 1592500 -185.4807 -185.4807 -3.1559236 -3.6827509 -3.1570008 -2.6280191 -185.4807 0 1592600 -185.48071 -185.48071 0.1672838 0.23347241 0.14378025 0.12459872 -185.48071 0 1592700 -185.48071 -185.48071 0.014003292 0.038503467 0.014503443 -0.010997036 -185.48071 0 1592800 -185.48071 -185.48071 -0.0095838849 -0.045039632 -0.0047172394 0.021005217 -185.48071 0 1592900 -185.48071 -185.48071 -0.00048498587 -6.2543346e-05 -0.00041496477 -0.00097744948 -185.48071 0 1592902 -185.48071 -185.48071 -0.00012083744 -0.00312507 -0.0009994988 0.0037620565 -185.48071 0 Loop time of 8.26872 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 = -185.479518732 -185.480710708 -185.480710708 Force two-norm initial, final = 0.381515 2.13047e-05 Force max component initial, final = 0.348424 1.56971e-05 Final line search alpha, max atom move = 1 1.56971e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5393 | 6.5393 | 6.5393 | 0.0 | 79.09 Neigh | 1.0914 | 1.0914 | 1.0914 | 0.0 | 13.20 Comm | 0.18703 | 0.18703 | 0.18703 | 0.0 | 2.26 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.01 Other | | 0.4495 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 208 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 : 1592902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592902 -185.51667 -185.51667 -11.976189 21.970679 6.5645612 -64.463809 -185.51667 0 1593000 -185.51735 -185.51735 -1.5393605 -0.46636794 -0.37626915 -3.7754443 -185.51735 0 1593100 -185.51738 -185.51738 -0.39663382 -0.68436922 -0.80509719 0.29956496 -185.51738 0 1593200 -185.51739 -185.51739 -0.051808957 0.029534369 1.0255062 -1.2104675 -185.51739 0 1593300 -185.51739 -185.51739 0.15599156 0.034763052 0.17912997 0.25408164 -185.51739 0 1593400 -185.51739 -185.51739 0.029694043 0.18545546 0.064179978 -0.16055331 -185.51739 0 1593500 -185.51739 -185.51739 0.030422606 -0.015923777 -0.0077282931 0.11491989 -185.51739 0 1593600 -185.51739 -185.51739 -0.061360171 -0.094260234 -0.11657781 0.026757536 -185.51739 0 1593700 -185.51739 -185.51739 0.056915332 0.083758049 0.0043161706 0.082671777 -185.51739 0 1593800 -185.51739 -185.51739 0.011236812 0.0093160396 0.013044489 0.011349908 -185.51739 0 1593900 -185.51739 -185.51739 -0.00066271645 -0.0027008761 -0.0052280708 0.0059407975 -185.51739 0 1594000 -185.51739 -185.51739 0.0011975748 -0.0014742777 -0.0019475634 0.0070145654 -185.51739 0 1594100 -185.51739 -185.51739 4.9480403e-06 1.3609443e-05 -4.5959553e-06 5.8306335e-06 -185.51739 0 1594200 -185.51739 -185.51739 1.3032008e-08 9.8388421e-09 1.3195469e-08 1.6061712e-08 -185.51739 0 1594297 -185.51739 -185.51739 1.1461816e-10 -3.7713265e-10 4.633463e-09 -3.9124759e-09 -185.51739 0 Loop time of 19.089 on 1 procs for 1395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.516665067 -185.517394822 -185.517394822 Force two-norm initial, final = 0.290026 2.54273e-11 Force max component initial, final = 0.268883 1.93245e-11 Final line search alpha, max atom move = 1 1.93245e-11 Iterations, force evaluations = 1395 2790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.654 | 15.654 | 15.654 | 0.0 | 82.01 Neigh | 1.5811 | 1.5811 | 1.5811 | 0.0 | 8.28 Comm | 0.61656 | 0.61656 | 0.61656 | 0.0 | 3.23 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.019167 | 0.019167 | 0.019167 | 0.0 | 0.10 Other | | 1.217 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 344 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594297 -185.53986 -185.53986 0.79119584 13.36252 21.321554 -32.310486 -185.53986 0 1594300 -185.53994 -185.53994 -14.529718 25.040409 -47.738731 -20.890833 -185.53994 0 1594400 -185.54011 -185.54011 0.72113984 0.63358639 0.75270056 0.77713257 -185.54011 0 1594500 -185.54012 -185.54012 0.11421407 -0.28672951 0.082970345 0.54640138 -185.54012 0 1594600 -185.54012 -185.54012 -0.12131246 -0.22794218 -0.13234928 -0.0036459208 -185.54012 0 1594700 -185.54012 -185.54012 -0.22717107 -0.005218971 -0.058893203 -0.61740105 -185.54012 0 1594800 -185.54012 -185.54012 0.12303754 0.18002317 0.17692732 0.012162134 -185.54012 0 1594900 -185.54012 -185.54012 0.041923563 0.077409456 0.083301576 -0.034940341 -185.54012 0 1595000 -185.54012 -185.54012 -0.00015279579 0.0022627488 0.0021720983 -0.0048932344 -185.54012 0 1595100 -185.54012 -185.54012 0.0022018023 0.022237498 -0.027195176 0.011563085 -185.54012 0 1595200 -185.54012 -185.54012 -0.0039147697 -0.0053865202 -0.0041833367 -0.0021744522 -185.54012 0 1595300 -185.54012 -185.54012 -0.00074311487 -0.0018271373 -0.0012395961 0.00083738879 -185.54012 0 1595400 -185.54012 -185.54012 1.6697482e-05 5.2146162e-06 2.9111845e-05 1.5765984e-05 -185.54012 0 1595500 -185.54012 -185.54012 -7.3414195e-10 3.579837e-08 -1.0984847e-08 -2.7015949e-08 -185.54012 0 1595504 -185.54012 -185.54012 -1.9559273e-08 -4.6538483e-08 -1.8557011e-08 6.4176758e-09 -185.54012 0 Loop time of 15.6902 on 1 procs for 1207 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 = -185.539862614 -185.540119846 -185.540119846 Force two-norm initial, final = 0.173669 2.13917e-10 Force max component initial, final = 0.134749 1.94064e-10 Final line search alpha, max atom move = 1 1.94064e-10 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.759 | 13.759 | 13.759 | 0.0 | 87.69 Neigh | 0.33455 | 0.33455 | 0.33455 | 0.0 | 2.13 Comm | 0.50998 | 0.50998 | 0.50998 | 0.0 | 3.25 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.018739 | 0.018739 | 0.018739 | 0.0 | 0.12 Other | | 1.068 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 1595504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595504 -185.5477 -185.5477 -2.4326506 -11.345726 18.285166 -14.237391 -185.5477 0 1595600 -185.54774 -185.54774 0.15359994 0.1104176 0.14938945 0.20099275 -185.54774 0 1595700 -185.54774 -185.54774 0.18315866 0.029398787 0.29909562 0.22098157 -185.54774 0 1595800 -185.54774 -185.54774 -0.013684648 -0.047197557 0.0017772031 0.0043664098 -185.54774 0 1595900 -185.54774 -185.54774 0.10665757 0.086783578 0.17601362 0.057175524 -185.54774 0 1596000 -185.54774 -185.54774 0.0039388046 0.0039131089 0.0040661583 0.0038371465 -185.54774 0 1596100 -185.54774 -185.54774 -1.9609266e-06 1.1956693e-05 -1.5883679e-05 -1.9557935e-06 -185.54774 0 1596200 -185.54774 -185.54774 -8.5537681e-06 -2.5149097e-05 3.651635e-06 -4.1638423e-06 -185.54774 0 1596260 -185.54774 -185.54774 5.4320487e-09 -1.5958547e-08 1.9274516e-08 1.2980178e-08 -185.54774 0 Loop time of 9.61362 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.547698263 -185.547740401 -185.547740401 Force two-norm initial, final = 0.108293 7.27254e-09 Force max component initial, final = 0.0762549 1.63198e-09 Final line search alpha, max atom move = 0.5 8.15992e-10 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7384 | 8.7384 | 8.7384 | 0.0 | 90.90 Neigh | 0.15119 | 0.15119 | 0.15119 | 0.0 | 1.57 Comm | 0.15921 | 0.15921 | 0.15921 | 0.0 | 1.66 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.02 Other | | 0.563 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 1596260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596260 -185.5406 -185.5406 -3.8288565 -25.226096 6.2966135 7.4429134 -185.5406 0 1596300 -185.54062 -185.54062 -0.22361875 -0.47378401 -0.064211802 -0.13286043 -185.54062 0 1596400 -185.54063 -185.54063 0.0045074796 -0.105483 0.11144093 0.0075645127 -185.54063 0 1596500 -185.54063 -185.54063 0.018187154 0.041506163 -0.033362376 0.046417674 -185.54063 0 1596600 -185.54063 -185.54063 -0.0086986085 -0.017772837 -0.015625134 0.0073021455 -185.54063 0 1596700 -185.54063 -185.54063 0.002005848 0.0033352012 0.006001076 -0.0033187333 -185.54063 0 1596800 -185.54063 -185.54063 0.00044081827 -0.0010509019 -0.0038090448 0.0061824015 -185.54063 0 1596900 -185.54063 -185.54063 -0.0062211271 -0.0023954136 -0.0058472052 -0.010420763 -185.54063 0 1597000 -185.54063 -185.54063 0.0018297624 -0.003191996 0.0015375729 0.0071437104 -185.54063 0 1597100 -185.54063 -185.54063 0.0024715694 0.01057153 -0.0037378689 0.00058104682 -185.54063 0 1597200 -185.54063 -185.54063 0.0010673506 0.00085261096 0.0037559262 -0.0014064855 -185.54063 0 1597300 -185.54063 -185.54063 0.0012887262 0.00065389724 0.0018580878 0.0013541937 -185.54063 0 1597400 -185.54063 -185.54063 0.0043695444 0.0021614537 0.0085261989 0.0024209807 -185.54063 0 1597500 -185.54063 -185.54063 -5.8727467e-05 -9.8326539e-05 -6.1392421e-05 -1.6463441e-05 -185.54063 0 1597517 -185.54063 -185.54063 -3.9582144e-05 -3.9651644e-05 -4.2622583e-05 -3.6472205e-05 -185.54063 0 Loop time of 15.676 on 1 procs for 1257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.540596484 -185.540625957 -185.540625957 Force two-norm initial, final = 0.113254 3.01964e-07 Force max component initial, final = 0.105198 1.77728e-07 Final line search alpha, max atom move = 1 1.77728e-07 Iterations, force evaluations = 1257 2513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.353 | 14.353 | 14.353 | 0.0 | 91.56 Neigh | 0.027912 | 0.027912 | 0.027912 | 0.0 | 0.18 Comm | 0.4185 | 0.4185 | 0.4185 | 0.0 | 2.67 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.02283 | 0.02283 | 0.02283 | 0.0 | 0.15 Other | | 0.8533 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597517 -185.51993 -185.51993 0.5628964 -40.484905 10.511576 31.662018 -185.51993 0 1597600 -185.52016 -185.52016 -0.045011451 -0.47768916 0.15076797 0.19188683 -185.52016 0 1597700 -185.52017 -185.52017 0.16448555 0.12908843 0.44386571 -0.079497488 -185.52017 0 1597800 -185.52017 -185.52017 -0.0039156404 -0.0048825421 -0.0064911696 -0.00037320947 -185.52017 0 1597900 -185.52017 -185.52017 -0.00027934959 5.2016475e-05 -0.0017538576 0.00086379232 -185.52017 0 1598000 -185.52017 -185.52017 -5.5325483e-05 -0.00011208249 0.00015040992 -0.00020430388 -185.52017 0 1598100 -185.52017 -185.52017 -2.3853595e-08 1.169691e-07 -7.6916694e-08 -1.1161319e-07 -185.52017 0 1598200 -185.52017 -185.52017 2.2682263e-09 -8.8733207e-09 -8.8076048e-08 1.0375405e-07 -185.52017 0 1598252 -185.52017 -185.52017 2.4977284e-08 5.051517e-08 -2.7923495e-10 2.4695917e-08 -185.52017 0 Loop time of 9.47681 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.519934148 -185.520169706 -185.520169706 Force two-norm initial, final = 0.220744 2.34979e-10 Force max component initial, final = 0.168826 2.10705e-10 Final line search alpha, max atom move = 1 2.10705e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3329 | 8.3329 | 8.3329 | 0.0 | 87.93 Neigh | 0.27095 | 0.27095 | 0.27095 | 0.0 | 2.86 Comm | 0.28174 | 0.28174 | 0.28174 | 0.0 | 2.97 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.021867 | 0.021867 | 0.021867 | 0.0 | 0.23 Other | | 0.5691 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1598252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598252 -185.4881 -185.4881 14.630158 -43.204662 29.844292 57.250845 -185.4881 0 1598300 -185.48864 -185.48864 0.39167965 -1.3273478 0.15528797 2.3470988 -185.48864 0 1598400 -185.48869 -185.48869 2.4661777 2.8705745 4.3077922 0.22016643 -185.48869 0 1598500 -185.48869 -185.48869 -1.0186066 -1.5750956 -0.9646727 -0.51605156 -185.48869 0 1598600 -185.4887 -185.4887 -0.14608684 -0.34580654 -0.3703752 0.27792122 -185.4887 0 1598700 -185.4887 -185.4887 0.022104421 0.10269291 -0.052322969 0.015943327 -185.4887 0 1598800 -185.4887 -185.4887 0.0014225805 -0.0036707949 0.0060152674 0.0019232691 -185.4887 0 1598880 -185.4887 -185.4887 0.00043192837 0.00085407637 -0.00021097961 0.00065268834 -185.4887 0 Loop time of 8.67768 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.488100119 -185.488695365 -185.488695365 Force two-norm initial, final = 0.327323 7.23496e-06 Force max component initial, final = 0.238744 3.56311e-06 Final line search alpha, max atom move = 1 3.56311e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0386 | 7.0386 | 7.0386 | 0.0 | 81.11 Neigh | 0.66526 | 0.66526 | 0.66526 | 0.0 | 7.67 Comm | 0.2762 | 0.2762 | 0.2762 | 0.0 | 3.18 Output | 0.020579 | 0.020579 | 0.020579 | 0.0 | 0.24 Modify | 0.021621 | 0.021621 | 0.021621 | 0.0 | 0.25 Other | | 0.6554 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 184 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 : 1598880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598880 -185.44951 -185.44951 8.9019944 -60.573502 22.081869 65.197616 -185.44951 0 1598900 -185.4502 -185.4502 -5.8702769 -6.6149231 -7.4677051 -3.5282025 -185.4502 0 1599000 -185.4503 -185.4503 0.087074833 -0.036043019 -0.31309062 0.61035814 -185.4503 0 1599100 -185.45031 -185.45031 -0.28900426 -0.42585369 -0.21271759 -0.22844151 -185.45031 0 1599200 -185.45031 -185.45031 -0.07880521 -0.067828782 -0.09266218 -0.075924668 -185.45031 0 1599300 -185.45031 -185.45031 0.028352721 0.038773198 0.020789646 0.02549532 -185.45031 0 1599400 -185.45031 -185.45031 -0.0025903144 -0.00090004919 -0.0043205346 -0.0025503595 -185.45031 0 1599408 -185.45031 -185.45031 2.4073179e-05 8.7612652e-05 -6.6968549e-06 -8.6962588e-06 -185.45031 0 Loop time of 7.11497 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.449512797 -185.450305817 -185.450305817 Force two-norm initial, final = 0.386398 7.9495e-07 Force max component initial, final = 0.271918 3.65565e-07 Final line search alpha, max atom move = 1 3.65565e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8987 | 5.8987 | 5.8987 | 0.0 | 82.91 Neigh | 0.49955 | 0.49955 | 0.49955 | 0.0 | 7.02 Comm | 0.2909 | 0.2909 | 0.2909 | 0.0 | 4.09 Output | 0.02063 | 0.02063 | 0.02063 | 0.0 | 0.29 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.01 Other | | 0.4042 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 111 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 : 1599408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599408 -185.4821 -185.4821 -15.044192 1.2208555 10.462987 -56.816417 -185.4821 0 1599500 -185.48261 -185.48261 0.81167351 1.3019286 1.3162015 -0.18310958 -185.48261 0 1599600 -185.48263 -185.48263 -0.15406818 0.50925866 -0.55735962 -0.41410359 -185.48263 0 1599700 -185.48263 -185.48263 0.10910875 0.076073354 0.11388951 0.13736339 -185.48263 0 1599800 -185.48263 -185.48263 0.034364429 0.11197331 0.13923368 -0.1481137 -185.48263 0 1599900 -185.48263 -185.48263 0.0075618469 0.03619965 -0.011237265 -0.0022768448 -185.48263 0 1600000 -185.48263 -185.48263 0.0004574607 0.0041359836 -0.00056868259 -0.0021949189 -185.48263 0 1600047 -185.48263 -185.48263 -0.00026282993 -0.00066169563 0.00015498051 -0.00028177467 -185.48263 0 Loop time of 8.64264 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.482096537 -185.4826347 -185.4826347 Force two-norm initial, final = 0.245192 3.20213e-06 Force max component initial, final = 0.236983 2.75954e-06 Final line search alpha, max atom move = 1 2.75954e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3085 | 7.3085 | 7.3085 | 0.0 | 84.56 Neigh | 0.51214 | 0.51214 | 0.51214 | 0.0 | 5.93 Comm | 0.31024 | 0.31024 | 0.31024 | 0.0 | 3.59 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.01 Other | | 0.5103 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 140 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600047 -185.4439 -185.4439 8.8296775 -63.927177 26.033342 64.382868 -185.4439 0 1600100 -185.4446 -185.4446 0.036191272 -3.153329 -0.64569509 3.907598 -185.4446 0 1600200 -185.44465 -185.44465 1.1583235 1.809083 2.2832599 -0.61737227 -185.44465 0 1600300 -185.44466 -185.44466 1.0719976 2.3573828 2.1368884 -1.2782783 -185.44466 0 1600400 -185.44467 -185.44467 0.44257575 0.88172598 -0.8027038 1.2487051 -185.44467 0 1600500 -185.44467 -185.44467 0.008023157 0.050324125 0.0015622921 -0.027816946 -185.44467 0 1600600 -185.44467 -185.44467 -0.00684655 0.0054686325 0.013215958 -0.03922424 -185.44467 0 1600700 -185.44467 -185.44467 -0.0081235812 -0.020502464 -0.030296441 0.026428161 -185.44467 0 1600800 -185.44467 -185.44467 0.0012912799 0.0071810473 -5.8277175e-05 -0.0032489305 -185.44467 0 1600900 -185.44467 -185.44467 -0.0011324981 -0.00037215233 -0.0019337313 -0.0010916107 -185.44467 0 1601000 -185.44467 -185.44467 5.8460754e-08 -6.2823024e-07 1.7777499e-07 6.2583751e-07 -185.44467 0 1601100 -185.44467 -185.44467 -1.9722323e-09 2.8403784e-09 -4.5890755e-09 -4.1679999e-09 -185.44467 0 1601192 -185.44467 -185.44467 -8.4619197e-09 -1.1615431e-09 -1.5207217e-08 -9.0169987e-09 -185.44467 0 Loop time of 16.2657 on 1 procs for 1145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.443897164 -185.444671872 -185.444671872 Force two-norm initial, final = 0.397404 8.36012e-11 Force max component initial, final = 0.268506 6.34141e-11 Final line search alpha, max atom move = 1 6.34141e-11 Iterations, force evaluations = 1145 2289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.893 | 12.893 | 12.893 | 0.0 | 79.26 Neigh | 1.8108 | 1.8108 | 1.8108 | 0.0 | 11.13 Comm | 0.603 | 0.603 | 0.603 | 0.0 | 3.71 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.018692 | 0.018692 | 0.018692 | 0.0 | 0.11 Other | | 0.9402 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 406 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601192 -185.40479 -185.40479 13.531212 -53.984248 24.024427 70.553456 -185.40479 0 1601200 -185.40534 -185.40534 -1.4483493 -4.4118463 1.3102381 -1.2434396 -185.40534 0 1601300 -185.4056 -185.4056 1.8241295 2.3843368 -1.5303681 4.6184199 -185.4056 0 1601400 -185.40562 -185.40562 -0.14605843 0.17729285 -0.15160659 -0.46386155 -185.40562 0 1601500 -185.40562 -185.40562 -0.1373313 0.067544907 -0.28556003 -0.19397877 -185.40562 0 1601600 -185.40562 -185.40562 -0.00072650567 -0.0039770377 0.0036287416 -0.0018312209 -185.40562 0 1601700 -185.40562 -185.40562 -0.00040482355 0.0012354853 -0.0015377707 -0.00091218521 -185.40562 0 1601800 -185.40562 -185.40562 -6.5000737e-06 6.6310228e-06 -6.9430548e-06 -1.9188189e-05 -185.40562 0 1601900 -185.40562 -185.40562 -1.8689942e-06 -3.4437808e-06 -3.176563e-06 1.0133612e-06 -185.40562 0 1602000 -185.40562 -185.40562 4.2834387e-06 2.8836676e-06 3.0215367e-06 6.9451117e-06 -185.40562 0 1602100 -185.40562 -185.40562 1.9787085e-07 1.6954148e-06 1.5930355e-06 -2.6948377e-06 -185.40562 0 1602200 -185.40562 -185.40562 -1.0991028e-06 -1.2530034e-06 -1.2483872e-06 -7.9591771e-07 -185.40562 0 1602300 -185.40562 -185.40562 -2.1357874e-09 8.4105653e-09 -1.7842276e-09 -1.30337e-08 -185.40562 0 1602303 -185.40562 -185.40562 6.0794815e-09 8.8974883e-08 -6.7191517e-08 -3.5449216e-09 -185.40562 0 Loop time of 14.3056 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 = -185.404788328 -185.405617262 -185.405617262 Force two-norm initial, final = 0.387941 6.71287e-10 Force max component initial, final = 0.294265 3.71257e-10 Final line search alpha, max atom move = 1 3.71257e-10 Iterations, force evaluations = 1111 2221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.732 | 12.732 | 12.732 | 0.0 | 89.00 Neigh | 0.24448 | 0.24448 | 0.24448 | 0.0 | 1.71 Comm | 0.26592 | 0.26592 | 0.26592 | 0.0 | 1.86 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0022228 | 0.0022228 | 0.0022228 | 0.0 | 0.02 Other | | 1.06 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 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 : 1602303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602303 -185.36807 -185.36807 17.005086 -39.796853 22.996587 67.815524 -185.36807 0 1602400 -185.36879 -185.36879 -3.5560852 -3.7506824 0.86423875 -7.7818119 -185.36879 0 1602500 -185.36881 -185.36881 0.37865372 0.3796001 0.97203267 -0.2156716 -185.36881 0 1602600 -185.36882 -185.36882 0.1542581 0.75786416 0.091735311 -0.38682517 -185.36882 0 1602700 -185.36882 -185.36882 -0.055934537 0.04591847 -0.18298115 -0.03074093 -185.36882 0 1602800 -185.36882 -185.36882 -0.019876852 -0.10837599 0.050608726 -0.0018632942 -185.36882 0 1602900 -185.36882 -185.36882 -0.0013030178 -0.00049435746 -0.001515839 -0.0018988569 -185.36882 0 1602964 -185.36882 -185.36882 7.2113256e-05 0.00014558198 -2.5066724e-05 9.582451e-05 -185.36882 0 Loop time of 8.92931 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.368067802 -185.368819899 -185.368819899 Force two-norm initial, final = 0.345893 1.21167e-06 Force max component initial, final = 0.282882 6.07503e-07 Final line search alpha, max atom move = 1 6.07503e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2624 | 7.2624 | 7.2624 | 0.0 | 81.33 Neigh | 0.71357 | 0.71357 | 0.71357 | 0.0 | 7.99 Comm | 0.34442 | 0.34442 | 0.34442 | 0.0 | 3.86 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.02 Other | | 0.6073 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 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 : 1602964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602964 -185.33688 -185.33688 6.9794734 -48.140837 15.879246 53.200012 -185.33688 0 1603000 -185.33733 -185.33733 1.5702729 1.5163283 -2.6920131 5.8865036 -185.33733 0 1603100 -185.33737 -185.33737 -1.3337194 -1.3043578 -3.6751695 0.97836924 -185.33737 0 1603200 -185.33738 -185.33738 -0.32782096 -0.13664506 -0.7249036 -0.12191422 -185.33738 0 1603300 -185.33738 -185.33738 0.35826572 0.35186354 0.49904888 0.22388475 -185.33738 0 1603400 -185.33738 -185.33738 0.016904032 0.020610752 0.013483773 0.016617571 -185.33738 0 1603500 -185.33738 -185.33738 0.00015516493 -3.5327127e-05 0.00032680277 0.00017401913 -185.33738 0 1603560 -185.33738 -185.33738 1.5031142e-05 2.2530346e-05 1.7493076e-05 5.0700059e-06 -185.33738 0 Loop time of 8.04651 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.336884686 -185.33737768 -185.33737768 Force two-norm initial, final = 0.309762 1.22649e-07 Force max component initial, final = 0.221958 9.40298e-08 Final line search alpha, max atom move = 1 9.40298e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7443 | 6.7443 | 6.7443 | 0.0 | 83.82 Neigh | 0.61139 | 0.61139 | 0.61139 | 0.0 | 7.60 Comm | 0.15304 | 0.15304 | 0.15304 | 0.0 | 1.90 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.02 Other | | 0.5363 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 1603560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603560 -185.31312 -185.31312 8.3234941 -39.951111 17.180461 47.741132 -185.31312 0 1603600 -185.31343 -185.31343 -2.3708705 -3.0562912 -3.7660517 -0.29026855 -185.31343 0 1603700 -185.31346 -185.31346 -0.010354688 -0.59660463 0.35643381 0.20910675 -185.31346 0 1603800 -185.31346 -185.31346 0.032110605 0.020823046 0.030539373 0.044969396 -185.31346 0 1603900 -185.31346 -185.31346 0.017450846 0.0093984972 0.031873845 0.011080197 -185.31346 0 1604000 -185.31346 -185.31346 -8.0227032e-05 -6.3589476e-06 -0.0001112486 -0.00012307355 -185.31346 0 1604052 -185.31346 -185.31346 7.9462528e-07 -2.1151354e-05 5.5759259e-05 -3.2224029e-05 -185.31346 0 Loop time of 6.54809 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.313123096 -185.313459451 -185.313459451 Force two-norm initial, final = 0.27168 2.90663e-07 Force max component initial, final = 0.199198 2.32646e-07 Final line search alpha, max atom move = 1 2.32646e-07 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5013 | 5.5013 | 5.5013 | 0.0 | 84.01 Neigh | 0.38433 | 0.38433 | 0.38433 | 0.0 | 5.87 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 2.52 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.02 Other | | 0.4962 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604052 -185.29818 -185.29818 19.360441 -7.6977774 13.932326 51.846774 -185.29818 0 1604100 -185.2984 -185.2984 -2.8421929 -3.3815879 -4.2034073 -0.94158343 -185.2984 0 1604200 -185.29842 -185.29842 -0.253582 0.15833134 -0.16800246 -0.75107489 -185.29842 0 1604300 -185.29843 -185.29843 -0.27318922 -0.11190342 -0.11942587 -0.58823837 -185.29843 0 1604400 -185.29843 -185.29843 -0.064874509 -0.058548563 -0.042073519 -0.094001445 -185.29843 0 1604500 -185.29843 -185.29843 -0.0032979107 -0.020865406 -0.009952 0.020923674 -185.29843 0 1604589 -185.29843 -185.29843 -4.1447168e-05 5.3346407e-05 0.00016734191 -0.00034502982 -185.29843 0 Loop time of 7.26081 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.298175409 -185.298426552 -185.298426552 Force two-norm initial, final = 0.227777 3.63686e-06 Force max component initial, final = 0.216346 1.43973e-06 Final line search alpha, max atom move = 1 1.43973e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2298 | 6.2298 | 6.2298 | 0.0 | 85.80 Neigh | 0.50765 | 0.50765 | 0.50765 | 0.0 | 6.99 Comm | 0.20595 | 0.20595 | 0.20595 | 0.0 | 2.84 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.01 Other | | 0.3161 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604589 -185.29286 -185.29286 9.812272 8.4291106 3.867308 17.140397 -185.29286 0 1604600 -185.29289 -185.29289 2.9226247 3.3135764 -1.1482505 6.6025481 -185.29289 0 1604700 -185.29291 -185.29291 -0.24679941 0.18850095 -0.40801225 -0.52088693 -185.29291 0 1604800 -185.29291 -185.29291 -0.21464806 0.1067623 -0.16571046 -0.58499603 -185.29291 0 1604900 -185.29291 -185.29291 0.034912554 0.16286479 0.19685226 -0.25497939 -185.29291 0 1605000 -185.29291 -185.29291 -0.00021677203 0.0038078128 -0.0089420776 0.0044839487 -185.29291 0 1605100 -185.29291 -185.29291 -0.008290989 -0.068732697 0.0016765416 0.042183189 -185.29291 0 1605200 -185.29291 -185.29291 -0.0031621944 -0.0087321398 0.00022344145 -0.00097788466 -185.29291 0 1605300 -185.29291 -185.29291 0.0091627698 0.009766862 0.0095956134 0.0081258339 -185.29291 0 Loop time of 9.15662 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 = -185.29286458 -185.292909301 -185.292909301 Force two-norm initial, final = 0.0821926 6.65151e-05 Force max component initial, final = 0.0715358 4.07641e-05 Final line search alpha, max atom move = 1 4.07641e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9925 | 7.9925 | 7.9925 | 0.0 | 87.29 Neigh | 0.2599 | 0.2599 | 0.2599 | 0.0 | 2.84 Comm | 0.29679 | 0.29679 | 0.29679 | 0.0 | 3.24 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.02 Other | | 0.6057 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 62 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 : 1605300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605300 -185.29661 -185.29661 2.6171077 0.80289178 -1.4295643 8.4779956 -185.29661 0 1605400 -185.29664 -185.29664 -0.053688879 -0.17164623 0.18142059 -0.17084101 -185.29664 0 1605500 -185.29664 -185.29664 -0.041711087 -0.617508 -0.17788151 0.67025625 -185.29664 0 1605600 -185.29664 -185.29664 4.1804547e-05 -0.00012065665 0.00015626857 8.9801723e-05 -185.29664 0 1605603 -185.29664 -185.29664 -0.00074081267 0.00032269648 -0.0023012365 -0.000243898 -185.29664 0 Loop time of 3.89099 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.296608265 -185.296636729 -185.296636729 Force two-norm initial, final = 0.0367258 1.12642e-05 Force max component initial, final = 0.0353862 9.60543e-06 Final line search alpha, max atom move = 1 9.60543e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2644 | 3.2644 | 3.2644 | 0.0 | 83.90 Neigh | 0.19439 | 0.19439 | 0.19439 | 0.0 | 5.00 Comm | 0.1999 | 0.1999 | 0.1999 | 0.0 | 5.14 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.016901 | 0.016901 | 0.016901 | 0.0 | 0.43 Other | | 0.2153 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 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 : 1605603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605603 -185.30927 -185.30927 -10.561873 4.0611549 -9.2893282 -26.457447 -185.30927 0 1605700 -185.30938 -185.30938 -0.037294396 -0.011938393 -0.098030377 -0.0019144188 -185.30938 0 1605800 -185.30938 -185.30938 0.018583722 -0.035300342 -0.036468111 0.12751962 -185.30938 0 1605900 -185.30938 -185.30938 0.011806817 0.0054172081 0.014746357 0.015256888 -185.30938 0 1606000 -185.30938 -185.30938 -0.000420454 -0.00047403144 -0.00031970972 -0.00046762083 -185.30938 0 1606046 -185.30938 -185.30938 -7.5173277e-08 -4.3501635e-08 2.198581e-09 -1.8421678e-07 -185.30938 0 Loop time of 5.74156 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.309274806 -185.309380402 -185.309380402 Force two-norm initial, final = 0.11982 3.44355e-09 Force max component initial, final = 0.110433 7.93028e-10 Final line search alpha, max atom move = 1 7.93028e-10 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0704 | 5.0704 | 5.0704 | 0.0 | 88.31 Neigh | 0.17329 | 0.17329 | 0.17329 | 0.0 | 3.02 Comm | 0.17981 | 0.17981 | 0.17981 | 0.0 | 3.13 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.021247 | 0.021247 | 0.021247 | 0.0 | 0.37 Other | | 0.2967 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 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 : 1606046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606046 -185.33022 -185.33022 -11.265708 24.546444 -13.238131 -45.105437 -185.33022 0 1606100 -185.33051 -185.33051 1.5125538 -0.098478924 0.40953643 4.2266039 -185.33051 0 1606200 -185.33055 -185.33055 0.20085256 0.30564678 0.27601003 0.020900874 -185.33055 0 1606300 -185.33055 -185.33055 0.087644684 0.068648645 0.096015429 0.098269978 -185.33055 0 1606400 -185.33055 -185.33055 0.036176789 0.060386789 0.061003121 -0.012859543 -185.33055 0 1606500 -185.33055 -185.33055 0.00044986656 0.0057086673 -0.0053318625 0.00097279488 -185.33055 0 1606600 -185.33055 -185.33055 7.2854484e-06 -3.8706137e-05 5.2675715e-05 7.8867668e-06 -185.33055 0 1606700 -185.33055 -185.33055 2.1076909e-06 1.6614664e-06 2.6037722e-06 2.057834e-06 -185.33055 0 1606800 -185.33055 -185.33055 7.3449758e-09 7.1730195e-09 6.8873103e-09 7.9745975e-09 -185.33055 0 1606900 -185.33055 -185.33055 6.1670862e-09 1.2127715e-08 8.914966e-10 5.4820468e-09 -185.33055 0 1606966 -185.33055 -185.33055 -6.9646141e-10 -2.4689415e-10 -4.2837258e-10 -1.4141175e-09 -185.33055 0 Loop time of 12.1749 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.330220184 -185.330553886 -185.330553886 Force two-norm initial, final = 0.223568 6.62349e-12 Force max component initial, final = 0.188251 5.90225e-12 Final line search alpha, max atom move = 1 5.90225e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 87.06 Neigh | 0.5966 | 0.5966 | 0.5966 | 0.0 | 4.90 Comm | 0.27132 | 0.27132 | 0.27132 | 0.0 | 2.23 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.022246 | 0.022246 | 0.022246 | 0.0 | 0.18 Other | | 0.6851 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 143 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 : 1606966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606966 -185.3594 -185.3594 -1.9928217 45.212905 -15.171804 -36.019566 -185.3594 0 1607000 -185.35973 -185.35973 -0.36826995 -0.026460639 -1.1103661 0.03201692 -185.35973 0 1607100 -185.35976 -185.35976 0.97334662 0.80884034 -0.80345034 2.9146499 -185.35976 0 1607200 -185.35976 -185.35976 0.020607217 0.046663849 0.032589628 -0.017431826 -185.35976 0 1607300 -185.35976 -185.35976 0.028782279 0.084912907 0.00051103232 0.00092289665 -185.35976 0 1607400 -185.35976 -185.35976 0.0092298315 -0.0015772785 0.018654119 0.010612654 -185.35976 0 1607500 -185.35976 -185.35976 2.6825532e-05 -0.00011282943 3.4760124e-05 0.00015854591 -185.35976 0 1607600 -185.35976 -185.35976 1.2382939e-06 2.301857e-06 3.3740634e-07 1.0756182e-06 -185.35976 0 1607700 -185.35976 -185.35976 -2.7858901e-08 -3.3242514e-08 -1.8418871e-08 -3.1915318e-08 -185.35976 0 1607800 -185.35976 -185.35976 -3.4770914e-09 -1.0693121e-09 -8.1336751e-09 -1.2282872e-09 -185.35976 0 1607875 -185.35976 -185.35976 2.8835236e-09 3.5717245e-09 -6.6294868e-10 5.7417951e-09 -185.35976 0 Loop time of 11.7551 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 = -185.359403914 -185.359756747 -185.359756747 Force two-norm initial, final = 0.252364 2.85369e-11 Force max component initial, final = 0.188672 2.39629e-11 Final line search alpha, max atom move = 1 2.39629e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.308 | 10.308 | 10.308 | 0.0 | 87.69 Neigh | 0.44447 | 0.44447 | 0.44447 | 0.0 | 3.78 Comm | 0.24292 | 0.24292 | 0.24292 | 0.0 | 2.07 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 0.02 Other | | 0.7571 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 1607875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607875 -185.39394 -185.39394 -17.934232 37.041077 -20.10956 -70.734212 -185.39394 0 1607900 -185.39453 -185.39453 -2.4901636 -6.5329498 1.1079815 -2.0455226 -185.39453 0 1608000 -185.39465 -185.39465 1.8015313 1.0605337 0.71888285 3.6251772 -185.39465 0 1608100 -185.39468 -185.39468 1.757136 0.79704233 1.2201566 3.254209 -185.39468 0 1608200 -185.39468 -185.39468 0.068681684 -0.0051513407 -0.0075387993 0.21873519 -185.39468 0 1608300 -185.39468 -185.39468 0.10479094 0.030089182 0.056014451 0.22826919 -185.39468 0 1608400 -185.39468 -185.39468 0.11453247 0.16356966 0.048008491 0.13201927 -185.39468 0 1608500 -185.39468 -185.39468 -0.056457222 -0.03641573 -0.061464248 -0.071491689 -185.39468 0 1608600 -185.39468 -185.39468 -0.061597569 -0.11161136 0.051013415 -0.12419476 -185.39468 0 1608700 -185.39468 -185.39468 0.002352416 0.0045820093 0.047564072 -0.045088833 -185.39468 0 1608768 -185.39468 -185.39468 0.0034981191 0.0013183864 0.0017448209 0.0074311499 -185.39468 0 Loop time of 12.866 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.393938424 -185.394684861 -185.394684861 Force two-norm initial, final = 0.347175 3.3016e-05 Force max component initial, final = 0.295163 3.1012e-05 Final line search alpha, max atom move = 1 3.1012e-05 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.095 | 10.095 | 10.095 | 0.0 | 78.46 Neigh | 1.5998 | 1.5998 | 1.5998 | 0.0 | 12.43 Comm | 0.3709 | 0.3709 | 0.3709 | 0.0 | 2.88 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.04265 | 0.04265 | 0.04265 | 0.0 | 0.33 Other | | 0.7571 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 352 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608768 -185.43244 -185.43244 -8.9545602 49.581549 -23.188201 -53.257028 -185.43244 0 1608800 -185.43303 -185.43303 1.7806629 4.0978286 0.62572651 0.61843374 -185.43303 0 1608900 -185.4331 -185.4331 -1.3870294 -1.4706516 -3.0748774 0.38444077 -185.4331 0 1609000 -185.43311 -185.43311 -0.84196662 -1.775695 -1.4850093 0.73480445 -185.43311 0 1609100 -185.43311 -185.43311 -0.29135434 -0.64370455 -0.51199132 0.28163283 -185.43311 0 1609200 -185.43312 -185.43312 0.083132574 0.21334501 0.099343201 -0.063290494 -185.43312 0 1609300 -185.43312 -185.43312 0.096891651 0.010635821 0.0059789539 0.27406018 -185.43312 0 1609400 -185.43312 -185.43312 0.029101985 0.042350222 0.040808738 0.0041469946 -185.43312 0 1609500 -185.43312 -185.43312 0.13680982 0.071645426 0.11987548 0.21890854 -185.43312 0 1609600 -185.43312 -185.43312 0.001228099 0.0051152154 0.0025338602 -0.0039647785 -185.43312 0 1609672 -185.43312 -185.43312 1.2007002e-05 0.00084953985 0.00091140078 -0.0017249196 -185.43312 0 Loop time of 12.8435 on 1 procs for 904 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 = -185.432438893 -185.433116643 -185.433116643 Force two-norm initial, final = 0.322861 1.48299e-05 Force max component initial, final = 0.222191 7.19728e-06 Final line search alpha, max atom move = 1 7.19728e-06 Iterations, force evaluations = 904 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.232 | 10.232 | 10.232 | 0.0 | 79.66 Neigh | 1.2752 | 1.2752 | 1.2752 | 0.0 | 9.93 Comm | 0.47895 | 0.47895 | 0.47895 | 0.0 | 3.73 Output | 0.02081 | 0.02081 | 0.02081 | 0.0 | 0.16 Modify | 0.022268 | 0.022268 | 0.022268 | 0.0 | 0.17 Other | | 0.8145 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4696 ave 4696 max 4696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 319 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609672 -185.47103 -185.47103 -18.998302 52.959615 -28.634091 -81.32043 -185.47103 0 1609700 -185.47183 -185.47183 -18.376188 -3.7644687 -20.383881 -30.980214 -185.47183 0 1609800 -185.47196 -185.47196 -2.3838045 -3.1300335 -2.6399402 -1.3814397 -185.47196 0 1609900 -185.47197 -185.47197 -1.3501167 -1.774835 -1.7278924 -0.54762283 -185.47197 0 1610000 -185.47198 -185.47198 0.8131617 0.36515729 0.27105002 1.8032778 -185.47198 0 1610100 -185.47198 -185.47198 -0.29410818 -0.050345207 -0.082888564 -0.74909076 -185.47198 0 1610200 -185.47198 -185.47198 -0.092251176 -0.016876883 -0.15430882 -0.10556783 -185.47198 0 1610300 -185.47198 -185.47198 -0.050596982 -0.10837281 0.031420251 -0.074838385 -185.47198 0 1610400 -185.47198 -185.47198 0.025748835 -0.066703607 0.045419922 0.098530191 -185.47198 0 1610500 -185.47198 -185.47198 0.0024113504 0.0014590512 0.0034883007 0.0022866994 -185.47198 0 1610600 -185.47198 -185.47198 9.5391227e-06 8.2134436e-06 1.1221152e-05 9.1827722e-06 -185.47198 0 1610700 -185.47198 -185.47198 1.5670338e-06 1.9339344e-06 1.4241149e-06 1.3430519e-06 -185.47198 0 1610732 -185.47198 -185.47198 -5.1785622e-09 -3.8632627e-08 3.0036559e-08 -6.939619e-09 -185.47198 0 Loop time of 14.7467 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.471031121 -185.471979247 -185.471979247 Force two-norm initial, final = 0.425646 6.86671e-10 Force max component initial, final = 0.339242 1.61081e-10 Final line search alpha, max atom move = 0.5 8.05406e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.255 | 12.255 | 12.255 | 0.0 | 83.10 Neigh | 1.2592 | 1.2592 | 1.2592 | 0.0 | 8.54 Comm | 0.34297 | 0.34297 | 0.34297 | 0.0 | 2.33 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.022561 | 0.022561 | 0.022561 | 0.0 | 0.15 Other | | 0.8667 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 292 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610732 -185.5068 -185.5068 -17.731687 52.852013 -30.131464 -75.91561 -185.5068 0 1610800 -185.50757 -185.50757 -6.6696029 -3.71314 -11.245155 -5.0505135 -185.50757 0 1610900 -185.50762 -185.50762 -1.3451264 -1.8985519 -2.0107513 -0.12607592 -185.50762 0 1611000 -185.50764 -185.50764 -1.2867666 -2.7743936 -2.122422 1.0365157 -185.50764 0 1611100 -185.50765 -185.50765 0.074896154 0.091301332 0.25821226 -0.12482513 -185.50765 0 1611200 -185.50765 -185.50765 -0.27323089 -0.26442201 0.010571666 -0.56584232 -185.50765 0 1611300 -185.50765 -185.50765 -0.2925777 -0.20225316 -0.31157914 -0.36390079 -185.50765 0 1611400 -185.50765 -185.50765 -0.063848459 -0.061675774 0.052292848 -0.18216245 -185.50765 0 1611500 -185.50765 -185.50765 -0.0064916773 -0.049637809 -0.053018394 0.083181172 -185.50765 0 1611600 -185.50765 -185.50765 0.021999785 -0.014686218 0.042563929 0.038121642 -185.50765 0 1611700 -185.50765 -185.50765 0.0019155727 0.0037565909 0.0031185806 -0.0011284533 -185.50765 0 1611800 -185.50765 -185.50765 -0.0037580094 -0.0040662375 0.0031122516 -0.010320042 -185.50765 0 1611900 -185.50765 -185.50765 -1.8797495e-05 -1.5587662e-05 -1.1497661e-05 -2.9307161e-05 -185.50765 0 1612000 -185.50765 -185.50765 -6.6244002e-08 -6.9634331e-07 1.6463917e-07 3.3297213e-07 -185.50765 0 1612100 -185.50765 -185.50765 -1.0572255e-09 -2.2364824e-09 -1.3170485e-09 3.8185448e-10 -185.50765 0 1612120 -185.50765 -185.50765 9.6300658e-10 -5.5616658e-10 1.4947446e-10 3.2957119e-09 -185.50765 0 Loop time of 19.0627 on 1 procs for 1388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.506800898 -185.507648491 -185.507648491 Force two-norm initial, final = 0.408976 1.53055e-11 Force max component initial, final = 0.316639 1.37482e-11 Final line search alpha, max atom move = 1 1.37482e-11 Iterations, force evaluations = 1388 2776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.843 | 15.843 | 15.843 | 0.0 | 83.11 Neigh | 1.5107 | 1.5107 | 1.5107 | 0.0 | 7.93 Comm | 0.52121 | 0.52121 | 0.52121 | 0.0 | 2.73 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0028353 | 0.0028353 | 0.0028353 | 0.0 | 0.01 Other | | 1.185 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22513 ave 22513 max 22513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22513 Ave neighs/atom = 194.078 Neighbor list builds = 338 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612120 -185.53583 -185.53583 -15.331275 46.324147 -28.050207 -64.267766 -185.53583 0 1612200 -185.53637 -185.53637 2.9910834 1.1090249 2.4273484 5.436877 -185.53637 0 1612300 -185.53642 -185.53642 0.31977718 0.77445667 0.27556086 -0.090686006 -185.53642 0 1612400 -185.53642 -185.53642 -0.18217619 -0.20089608 -0.08111217 -0.26452031 -185.53642 0 1612500 -185.53642 -185.53642 -0.23514481 -0.16714265 -0.2078629 -0.33042887 -185.53642 0 1612600 -185.53642 -185.53642 -0.019120667 -0.13359159 -0.053090127 0.12931972 -185.53642 0 1612700 -185.53642 -185.53642 0.04656826 0.013364304 -0.038511113 0.16485159 -185.53642 0 1612800 -185.53642 -185.53642 0.029439735 -0.01969842 0.01310107 0.094916554 -185.53642 0 1612900 -185.53642 -185.53642 -0.002276419 -0.0045170971 -0.00088163946 -0.0014305203 -185.53642 0 1613000 -185.53642 -185.53642 -0.0011890297 -0.00032142625 -0.00065613551 -0.0025895273 -185.53642 0 1613100 -185.53642 -185.53642 -3.9451197e-06 8.0692153e-06 -1.5746887e-05 -4.1576877e-06 -185.53642 0 1613156 -185.53642 -185.53642 -3.1331893e-06 -2.4648847e-05 1.8438395e-05 -3.1891159e-06 -185.53642 0 Loop time of 13.5106 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 = -185.535826365 -185.536418868 -185.536418868 Force two-norm initial, final = 0.352993 1.4752e-07 Force max component initial, final = 0.268013 1.02746e-07 Final line search alpha, max atom move = 1 1.02746e-07 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.514 | 11.514 | 11.514 | 0.0 | 85.22 Neigh | 0.54383 | 0.54383 | 0.54383 | 0.0 | 4.03 Comm | 0.29598 | 0.29598 | 0.29598 | 0.0 | 2.19 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.083668 | 0.083668 | 0.083668 | 0.0 | 0.62 Other | | 1.073 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613156 -185.55449 -185.55449 -7.8355028 38.24784 -28.530714 -33.223635 -185.55449 0 1613200 -185.5547 -185.5547 -3.0622474 -4.7489642 -0.89203586 -3.5457423 -185.5547 0 1613300 -185.55472 -185.55472 0.86351814 0.55615077 0.48998877 1.5444149 -185.55472 0 1613400 -185.55474 -185.55474 0.029636117 0.65562319 0.059704459 -0.62641929 -185.55474 0 1613500 -185.55474 -185.55474 0.75173626 0.25866089 0.80323979 1.1933081 -185.55474 0 1613600 -185.55475 -185.55475 0.078459088 0.36356758 -0.33413034 0.20594002 -185.55475 0 1613700 -185.55475 -185.55475 0.0015849935 0.1316614 -0.03059139 -0.096315026 -185.55475 0 1613800 -185.55475 -185.55475 -0.0052724798 -0.027721313 0.00012542864 0.011778445 -185.55475 0 1613900 -185.55475 -185.55475 -0.00055295173 -0.0066842257 0.0059341837 -0.00090881323 -185.55475 0 1613995 -185.55475 -185.55475 0.00023928087 0.00034208365 0.00014785788 0.00022790108 -185.55475 0 Loop time of 11.6114 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.554492142 -185.554746804 -185.554746804 Force two-norm initial, final = 0.243979 1.82951e-06 Force max component initial, final = 0.159482 1.4258e-06 Final line search alpha, max atom move = 1 1.4258e-06 Iterations, force evaluations = 839 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4982 | 9.4982 | 9.4982 | 0.0 | 81.80 Neigh | 1.1377 | 1.1377 | 1.1377 | 0.0 | 9.80 Comm | 0.39631 | 0.39631 | 0.39631 | 0.0 | 3.41 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.01 Other | | 0.5771 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 224 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 : 1613995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613995 -185.55986 -185.55986 4.5247213 33.11266 -11.070399 -8.4680972 -185.55986 0 1614000 -185.55988 -185.55988 3.9309281 11.019678 -6.9049289 7.6780356 -185.55988 0 1614100 -185.55989 -185.55989 0.15492897 -0.091335563 -0.095309405 0.65143187 -185.55989 0 1614200 -185.55989 -185.55989 0.26464241 0.3657913 0.22984271 0.19829322 -185.55989 0 1614300 -185.5599 -185.5599 -0.25709336 -0.086412065 -0.30892606 -0.37594196 -185.5599 0 1614400 -185.5599 -185.5599 -0.010803154 -0.036362354 0.0043655207 -0.00041263016 -185.5599 0 1614500 -185.5599 -185.5599 -0.022679429 0.00634497 -0.025882083 -0.048501173 -185.5599 0 1614600 -185.5599 -185.5599 -0.019888982 0.037913021 -0.074694018 -0.02288595 -185.5599 0 1614700 -185.5599 -185.5599 1.8020541e-05 -0.00041991104 0.00047799465 -4.0219852e-06 -185.5599 0 1614800 -185.5599 -185.5599 0.00080597808 -0.00040488595 0.00065316099 0.0021696592 -185.5599 0 1614900 -185.5599 -185.5599 2.9595846e-07 1.1172142e-06 -3.757234e-07 1.4638456e-07 -185.5599 0 1615000 -185.5599 -185.5599 1.1235005e-10 -5.0895011e-10 -5.3259392e-10 1.3785942e-09 -185.5599 0 1615100 -185.5599 -185.5599 -2.537647e-11 -3.9344919e-10 -7.8309327e-12 3.2515071e-10 -185.5599 0 1615107 -185.5599 -185.5599 -3.031123e-10 -3.8762555e-10 2.9158273e-11 -5.5086961e-10 -185.5599 0 Loop time of 14.0428 on 1 procs for 1112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.559857802 -185.559895948 -185.559895948 Force two-norm initial, final = 0.150056 3.04547e-12 Force max component initial, final = 0.13805 2.29683e-12 Final line search alpha, max atom move = 1 2.29683e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.653 | 12.653 | 12.653 | 0.0 | 90.10 Neigh | 0.013651 | 0.013651 | 0.013651 | 0.0 | 0.10 Comm | 0.38781 | 0.38781 | 0.38781 | 0.0 | 2.76 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.022665 | 0.022665 | 0.022665 | 0.0 | 0.16 Other | | 0.9655 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 1615107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615107 -185.54968 -185.54968 11.613385 19.403765 -15.767855 31.204246 -185.54968 0 1615200 -185.54981 -185.54981 0.24500836 0.3412732 0.37994916 0.013802716 -185.54981 0 1615300 -185.54981 -185.54981 0.68562324 0.77285593 0.78126532 0.50274846 -185.54981 0 1615400 -185.54981 -185.54981 0.023836198 -0.006421346 0.014876871 0.06305307 -185.54981 0 1615500 -185.54982 -185.54982 -0.0011690494 0.00055565751 0.005164091 -0.0092268968 -185.54982 0 1615600 -185.54982 -185.54982 2.6851128e-05 2.3218789e-05 8.7036732e-05 -2.9702135e-05 -185.54982 0 1615631 -185.54982 -185.54982 -1.4779386e-06 -2.6895604e-05 1.708869e-05 5.373098e-06 -185.54982 0 Loop time of 6.94384 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.549679752 -185.549815032 -185.549815032 Force two-norm initial, final = 0.167622 5.74403e-07 Force max component initial, final = 0.130099 1.2284e-07 Final line search alpha, max atom move = 1 1.2284e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0402 | 6.0402 | 6.0402 | 0.0 | 86.99 Neigh | 0.24315 | 0.24315 | 0.24315 | 0.0 | 3.50 Comm | 0.2437 | 0.2437 | 0.2437 | 0.0 | 3.51 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.02 Other | | 0.4155 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4697 ave 4697 max 4697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615631 -185.52387 -185.52387 8.7038003 -0.95208973 -17.06314 44.12663 -185.52387 0 1615700 -185.5242 -185.5242 1.4222843 1.4292948 0.62952686 2.2080314 -185.5242 0 1615800 -185.52422 -185.52422 0.17198635 0.38016831 -0.54339184 0.67918257 -185.52422 0 1615900 -185.52422 -185.52422 -0.021385593 -0.23328596 -0.12511284 0.29424202 -185.52422 0 1616000 -185.52422 -185.52422 0.025115402 -0.02017916 -0.028571353 0.12409672 -185.52422 0 1616100 -185.52422 -185.52422 0.0074261184 -0.00016021124 -8.0876633e-05 0.022519443 -185.52422 0 1616200 -185.52422 -185.52422 0.010413661 0.001314272 0.0028188778 0.027107834 -185.52422 0 1616300 -185.52422 -185.52422 0.037638321 0.029167869 0.030327102 0.053419993 -185.52422 0 1616400 -185.52422 -185.52422 0.00099856645 0.00043392796 0.0014699288 0.0010918426 -185.52422 0 1616500 -185.52422 -185.52422 6.0576908e-06 1.6770641e-06 2.8931726e-06 1.3602836e-05 -185.52422 0 1616600 -185.52422 -185.52422 -8.6092238e-08 -6.8232076e-08 -7.3029088e-08 -1.1701555e-07 -185.52422 0 1616665 -185.52422 -185.52422 1.6903737e-11 9.8564102e-10 4.2074341e-10 -1.3556732e-09 -185.52422 0 Loop time of 13.4042 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.523871212 -185.524219501 -185.524219501 Force two-norm initial, final = 0.200705 1.48093e-11 Force max component initial, final = 0.183994 5.65214e-12 Final line search alpha, max atom move = 1 5.65214e-12 Iterations, force evaluations = 1034 2067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.977 | 11.977 | 11.977 | 0.0 | 89.35 Neigh | 0.45582 | 0.45582 | 0.45582 | 0.0 | 3.40 Comm | 0.246 | 0.246 | 0.246 | 0.0 | 1.84 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.02 Other | | 0.7229 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 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 : 1616665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616665 -185.48365 -185.48365 19.732197 -14.953465 -9.4544318 83.604488 -185.48365 0 1616700 -185.4845 -185.4845 -1.3902781 1.9394177 -5.1210408 -0.98921121 -185.4845 0 1616800 -185.48459 -185.48459 -1.8032116 -2.0800931 -1.4592177 -1.8703239 -185.48459 0 1616900 -185.48461 -185.48461 -0.14981981 -0.31658098 -0.28417947 0.15130102 -185.48461 0 1617000 -185.48461 -185.48461 -0.38945207 -0.51575768 -0.15935824 -0.49324028 -185.48461 0 1617100 -185.48461 -185.48461 -0.0022249212 -0.0048718577 0.006153388 -0.0079562938 -185.48461 0 1617200 -185.48461 -185.48461 -0.0012321651 -0.0014412514 -0.0019738423 -0.00028140166 -185.48461 0 1617260 -185.48461 -185.48461 -0.0039219694 -0.0093513186 -0.0029067209 0.00049213132 -185.48461 0 Loop time of 8.49314 on 1 procs for 595 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 = -185.483645428 -185.484608609 -185.484608609 Force two-norm initial, final = 0.361095 4.12336e-05 Force max component initial, final = 0.348631 3.9007e-05 Final line search alpha, max atom move = 1 3.9007e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8597 | 6.8597 | 6.8597 | 0.0 | 80.77 Neigh | 0.81484 | 0.81484 | 0.81484 | 0.0 | 9.59 Comm | 0.1575 | 0.1575 | 0.1575 | 0.0 | 1.85 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.041971 | 0.041971 | 0.041971 | 0.0 | 0.49 Other | | 0.6189 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 200 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 : 1617260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617260 -185.43259 -185.43259 21.58386 -23.696261 -6.2996587 94.747499 -185.43259 0 1617300 -185.4339 -185.4339 2.343813 6.2556957 1.931087 -1.1553437 -185.4339 0 1617400 -185.434 -185.434 -3.4361104 -3.4710531 -1.9455024 -4.8917757 -185.434 0 1617500 -185.43401 -185.43401 0.4322145 0.46245187 0.49961944 0.3345722 -185.43401 0 1617600 -185.43401 -185.43401 -0.40870827 -0.32554284 -0.30551884 -0.59506314 -185.43401 0 1617700 -185.43401 -185.43401 0.30454426 0.21048629 0.34737664 0.35576985 -185.43401 0 1617800 -185.43401 -185.43401 -0.0020582126 -0.0056094703 0.0040003857 -0.0045655533 -185.43401 0 1617870 -185.43401 -185.43401 -0.0019169426 -0.0043360916 -0.0040935872 0.0026788509 -185.43401 0 Loop time of 8.57922 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.432587078 -185.434013874 -185.434013874 Force two-norm initial, final = 0.414905 2.76108e-05 Force max component initial, final = 0.395166 1.80914e-05 Final line search alpha, max atom move = 1 1.80914e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9447 | 6.9447 | 6.9447 | 0.0 | 80.95 Neigh | 0.92353 | 0.92353 | 0.92353 | 0.0 | 10.76 Comm | 0.22292 | 0.22292 | 0.22292 | 0.0 | 2.60 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.01 Other | | 0.4866 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 184 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 : 1617870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617870 -185.37421 -185.37421 24.329843 -34.047192 -2.5911908 109.62791 -185.37421 0 1617900 -185.3759 -185.3759 10.613018 18.21215 -6.5233189 20.150222 -185.3759 0 1618000 -185.37603 -185.37603 -3.7174854 -3.4155897 -6.7369184 -0.99994807 -185.37603 0 1618100 -185.37606 -185.37606 -0.44732862 -0.50780091 -1.4758141 0.64162914 -185.37606 0 1618200 -185.37606 -185.37606 0.0085911692 0.026871689 0.049154705 -0.050252886 -185.37606 0 1618300 -185.37607 -185.37607 0.017793263 0.054054697 -0.01214866 0.011473753 -185.37607 0 1618400 -185.37607 -185.37607 -0.0003623978 0.012224791 -0.012787447 -0.00052453734 -185.37607 0 1618500 -185.37607 -185.37607 0.0087197478 0.0050558585 0.011842444 0.0092609411 -185.37607 0 1618600 -185.37607 -185.37607 -0.013315449 0.010106937 -0.014939709 -0.035113573 -185.37607 0 1618700 -185.37607 -185.37607 -0.0032532894 -0.0045189959 -0.0040218498 -0.0012190226 -185.37607 0 1618800 -185.37607 -185.37607 9.5917998e-05 -5.198843e-05 -0.00016578382 0.00050552624 -185.37607 0 1618900 -185.37607 -185.37607 4.0126534e-05 5.114111e-05 4.1746608e-05 2.7491884e-05 -185.37607 0 1619000 -185.37607 -185.37607 -1.3516744e-06 -2.394514e-06 -2.5781918e-06 9.1768259e-07 -185.37607 0 1619100 -185.37607 -185.37607 -3.4985888e-07 -3.1575519e-06 1.2863286e-06 8.2164665e-07 -185.37607 0 1619163 -185.37607 -185.37607 8.1499803e-07 1.7429107e-06 -3.4472066e-08 7.3655542e-07 -185.37607 0 Loop time of 17.3392 on 1 procs for 1293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.374210893 -185.376065319 -185.376065319 Force two-norm initial, final = 0.486559 7.99017e-09 Force max component initial, final = 0.457317 7.27394e-09 Final line search alpha, max atom move = 1 7.27394e-09 Iterations, force evaluations = 1293 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.885 | 14.885 | 14.885 | 0.0 | 85.85 Neigh | 0.89869 | 0.89869 | 0.89869 | 0.0 | 5.18 Comm | 0.41945 | 0.41945 | 0.41945 | 0.0 | 2.42 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0026529 | 0.0026529 | 0.0026529 | 0.0 | 0.02 Other | | 1.133 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 238 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 : 1619163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619163 -185.31227 -185.31227 19.853133 -49.361367 -4.1275489 113.04831 -185.31227 0 1619200 -185.31411 -185.31411 -16.11943 -17.323385 -22.464895 -8.5700089 -185.31411 0 1619300 -185.31421 -185.31421 -3.4786825 -2.5300091 -2.2836535 -5.622385 -185.31421 0 1619400 -185.31425 -185.31425 -1.9989588 -1.1555974 -1.3512106 -3.4900685 -185.31425 0 1619500 -185.31426 -185.31426 -0.063643077 0.038148841 0.054874871 -0.28395294 -185.31426 0 1619600 -185.31426 -185.31426 0.084523842 0.68736928 -0.25120304 -0.18259471 -185.31426 0 1619700 -185.31426 -185.31426 0.0087372264 0.028145299 0.0016382892 -0.0035719084 -185.31426 0 1619800 -185.31426 -185.31426 -3.7142e-05 0.017634238 -0.009684042 -0.0080616221 -185.31426 0 1619900 -185.31426 -185.31426 -0.00032837838 0.0012978077 0.0022987397 -0.0045816825 -185.31426 0 1620000 -185.31426 -185.31426 -2.6362121e-05 -5.5154621e-05 -7.699176e-06 -1.6232565e-05 -185.31426 0 1620100 -185.31426 -185.31426 -5.1538038e-07 -1.3203222e-06 -1.9349309e-07 -3.2325823e-08 -185.31426 0 1620186 -185.31426 -185.31426 -5.6292396e-08 1.447153e-07 -1.1644883e-07 -1.9714366e-07 -185.31426 0 Loop time of 14.6998 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.312272427 -185.314257047 -185.314257047 Force two-norm initial, final = 0.522744 1.13438e-09 Force max component initial, final = 0.471692 8.22396e-10 Final line search alpha, max atom move = 1 8.22396e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.576 | 11.576 | 11.576 | 0.0 | 78.75 Neigh | 1.7498 | 1.7498 | 1.7498 | 0.0 | 11.90 Comm | 0.50988 | 0.50988 | 0.50988 | 0.0 | 3.47 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0020859 | 0.0020859 | 0.0020859 | 0.0 | 0.01 Other | | 0.8613 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 388 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620186 -185.25076 -185.25076 13.793023 -58.915003 -5.9955348 106.28961 -185.25076 0 1620200 -185.25225 -185.25225 7.4372009 39.638149 -8.5678053 -8.7587411 -185.25225 0 1620300 -185.2527 -185.2527 -2.879663 0.5047542 -10.977209 1.833466 -185.2527 0 1620400 -185.25277 -185.25277 -2.2468664 -3.0571627 -2.8328578 -0.85057881 -185.25277 0 1620500 -185.25278 -185.25278 0.062402267 0.2351798 -0.18749974 0.13952675 -185.25278 0 1620600 -185.25278 -185.25278 -0.057064034 -0.1410609 -0.012458967 -0.017672236 -185.25278 0 1620700 -185.25278 -185.25278 0.096334845 0.048899129 0.11880573 0.12129968 -185.25278 0 1620800 -185.25278 -185.25278 0.0060192071 -0.033083108 0.023648069 0.02749266 -185.25278 0 1620900 -185.25278 -185.25278 0.0012623767 4.1170562e-05 0.00080201765 0.002943942 -185.25278 0 1621000 -185.25278 -185.25278 -0.0013883337 -0.0010371737 -0.0021909787 -0.00093684884 -185.25278 0 1621100 -185.25278 -185.25278 -0.00019954338 -7.3260821e-05 -0.00013211516 -0.00039325416 -185.25278 0 1621180 -185.25278 -185.25278 -1.1348238e-05 -1.362722e-05 -1.0044406e-05 -1.0373088e-05 -185.25278 0 Loop time of 13.764 on 1 procs for 994 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.250760376 -185.252780015 -185.252780015 Force two-norm initial, final = 0.515439 1.18046e-07 Force max component initial, final = 0.443578 5.69029e-08 Final line search alpha, max atom move = 1 5.69029e-08 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 80.04 Neigh | 1.3464 | 1.3464 | 1.3464 | 0.0 | 9.78 Comm | 0.39439 | 0.39439 | 0.39439 | 0.0 | 2.87 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0020802 | 0.0020802 | 0.0020802 | 0.0 | 0.02 Other | | 1.003 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 270 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621180 -185.19359 -185.19359 18.403058 -48.8405 -1.4093241 105.459 -185.19359 0 1621200 -185.1951 -185.1951 1.7927019 4.3705828 1.4274815 -0.41995855 -185.1951 0 1621300 -185.19531 -185.19531 -2.5007333 -3.9859599 -4.025341 0.50910109 -185.19531 0 1621400 -185.19537 -185.19537 -1.6483591 -3.1690609 -3.0736726 1.2976561 -185.19537 0 1621500 -185.19538 -185.19538 -0.56285418 -1.0426666 -1.1199885 0.47409253 -185.19538 0 1621600 -185.19538 -185.19538 0.24823285 0.40623711 -0.50704866 0.84551009 -185.19538 0 1621700 -185.19538 -185.19538 0.0017621215 0.0032838085 0.0016141463 0.00038840975 -185.19538 0 1621800 -185.19538 -185.19538 -0.00078771905 -0.0020592255 -0.0028225942 0.0025186626 -185.19538 0 1621900 -185.19538 -185.19538 0.0046411988 0.0046569607 0.0063519739 0.0029146618 -185.19538 0 1621924 -185.19538 -185.19538 3.7458462e-05 7.5114413e-06 4.3244431e-05 6.1619512e-05 -185.19538 0 Loop time of 11.3916 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.193588124 -185.195382286 -185.195382286 Force two-norm initial, final = 0.492512 2.24238e-06 Force max component initial, final = 0.440223 4.49545e-07 Final line search alpha, max atom move = 0.5 2.24773e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3551 | 8.3551 | 8.3551 | 0.0 | 73.34 Neigh | 2.0039 | 2.0039 | 2.0039 | 0.0 | 17.59 Comm | 0.41286 | 0.41286 | 0.41286 | 0.0 | 3.62 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.01 Other | | 0.6178 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 420 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621924 -185.14288 -185.14288 24.223607 -39.51649 -0.42938651 112.6167 -185.14288 0 1622000 -185.14438 -185.14438 -0.057230138 1.3636443 1.2190049 -2.7543396 -185.14438 0 1622100 -185.14443 -185.14443 1.1336437 2.3665625 2.4007237 -1.366355 -185.14443 0 1622200 -185.14446 -185.14446 0.61458775 1.31937 1.2212057 -0.69681241 -185.14446 0 1622300 -185.14446 -185.14446 0.045094875 0.07216875 -0.062383573 0.12549945 -185.14446 0 1622400 -185.14446 -185.14446 0.52299841 0.543614 0.40154264 0.62383857 -185.14446 0 1622500 -185.14446 -185.14446 -0.00065062919 0.005748588 -0.0032611457 -0.0044393299 -185.14446 0 1622600 -185.14446 -185.14446 -0.0027006277 -0.00014312429 -0.025116128 0.017157369 -185.14446 0 1622700 -185.14446 -185.14446 0.0048640989 0.0032942649 0.0016141578 0.0096838741 -185.14446 0 1622800 -185.14446 -185.14446 1.1954e-06 -7.8334403e-07 4.4225937e-06 -5.3049715e-08 -185.14446 0 1622900 -185.14446 -185.14446 9.3011477e-09 -5.7147569e-09 1.2112051e-08 2.1506149e-08 -185.14446 0 1623000 -185.14446 -185.14446 -6.7088033e-10 -1.8601128e-09 1.7100122e-09 -1.8625404e-09 -185.14446 0 1623001 -185.14446 -185.14446 1.6760959e-11 3.1435624e-10 -5.6731591e-10 3.0324255e-10 -185.14446 0 Loop time of 15.4058 on 1 procs for 1077 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.142876439 -185.14446178 -185.14446178 Force two-norm initial, final = 0.504327 6.88916e-12 Force max component initial, final = 0.470209 2.36917e-12 Final line search alpha, max atom move = 1 2.36917e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.365 | 12.365 | 12.365 | 0.0 | 80.26 Neigh | 1.6593 | 1.6593 | 1.6593 | 0.0 | 10.77 Comm | 0.48458 | 0.48458 | 0.48458 | 0.0 | 3.15 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0021648 | 0.0021648 | 0.0021648 | 0.0 | 0.01 Other | | 0.8944 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 392 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623001 -185.10075 -185.10075 15.063095 -44.088356 5.2949279 83.982714 -185.10075 0 1623100 -185.10183 -185.10183 -0.1503253 1.6325222 0.85304159 -2.9365397 -185.10183 0 1623200 -185.10185 -185.10185 0.012118194 0.058107249 -0.42635279 0.40460012 -185.10185 0 1623300 -185.10185 -185.10185 0.037241483 0.10306085 0.051295253 -0.042631656 -185.10185 0 1623400 -185.10185 -185.10185 0.026026471 0.026915721 0.038942561 0.012221131 -185.10185 0 1623500 -185.10185 -185.10185 0.0027825453 0.0045838713 0.0095017556 -0.0057379909 -185.10185 0 1623600 -185.10185 -185.10185 -0.00046504313 0.0011153668 -0.0008488211 -0.0016616751 -185.10185 0 1623683 -185.10185 -185.10185 -4.7327273e-05 -7.4472318e-05 -0.00022357915 0.00015606965 -185.10185 0 Loop time of 9.06862 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.100754468 -185.101852899 -185.101852899 Force two-norm initial, final = 0.401901 1.20702e-06 Force max component initial, final = 0.350744 9.33852e-07 Final line search alpha, max atom move = 1 9.33852e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8467 | 7.8467 | 7.8467 | 0.0 | 86.53 Neigh | 0.47076 | 0.47076 | 0.47076 | 0.0 | 5.19 Comm | 0.23296 | 0.23296 | 0.23296 | 0.0 | 2.57 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.02 Other | | 0.5165 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 98 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 : 1623683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623683 -185.06776 -185.06776 7.7439815 -38.398104 1.0194639 60.610584 -185.06776 0 1623700 -185.06826 -185.06826 -0.86311965 0.25528116 -0.35504587 -2.4895942 -185.06826 0 1623800 -185.06833 -185.06833 -0.27268746 0.6170169 -0.54998411 -0.88509518 -185.06833 0 1623900 -185.06833 -185.06833 0.21575472 0.59751525 0.30773785 -0.25798894 -185.06833 0 1624000 -185.06833 -185.06833 -0.123837 0.030236265 -0.023610105 -0.37813715 -185.06833 0 1624100 -185.06833 -185.06833 -0.341839 -0.53054373 -0.31920585 -0.17576741 -185.06833 0 1624200 -185.06833 -185.06833 0.027189967 0.03457239 0.025005963 0.02199155 -185.06833 0 1624300 -185.06833 -185.06833 -0.050612441 -0.033689744 -0.046450231 -0.071697348 -185.06833 0 1624400 -185.06833 -185.06833 -0.032558588 -0.019260886 -0.025006399 -0.053408479 -185.06833 0 1624486 -185.06833 -185.06833 5.3839632e-07 4.0971622e-05 -0.00027391808 0.00023456165 -185.06833 0 Loop time of 10.376 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.067761886 -185.068330827 -185.068330827 Force two-norm initial, final = 0.303819 1.67163e-06 Force max component initial, final = 0.253183 1.14425e-06 Final line search alpha, max atom move = 1 1.14425e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3028 | 9.3028 | 9.3028 | 0.0 | 89.66 Neigh | 0.25185 | 0.25185 | 0.25185 | 0.0 | 2.43 Comm | 0.31836 | 0.31836 | 0.31836 | 0.0 | 3.07 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.02 Other | | 0.501 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624486 -185.04466 -185.04466 8.1937451 -25.674085 1.4055066 48.849814 -185.04466 0 1624500 -185.04491 -185.04491 -3.5046023 -7.2498987 -0.58459633 -2.679312 -185.04491 0 1624600 -185.04498 -185.04498 1.0288487 1.6669951 2.1463497 -0.72679879 -185.04498 0 1624700 -185.04498 -185.04498 -0.15902238 -0.28657793 -0.035529636 -0.15495957 -185.04498 0 1624800 -185.04498 -185.04498 0.010395997 0.046136609 -0.10791735 0.092968735 -185.04498 0 1624900 -185.04498 -185.04498 0.054964186 0.057303896 0.12707935 -0.019490689 -185.04498 0 1625000 -185.04498 -185.04498 -0.0094448232 -0.066025552 -0.011349642 0.049040725 -185.04498 0 1625100 -185.04498 -185.04498 0.0017110667 0.0040754691 0.0072757878 -0.006218057 -185.04498 0 1625200 -185.04498 -185.04498 -0.00095960075 -0.0051339576 0.0046290024 -0.0023738471 -185.04498 0 1625300 -185.04498 -185.04498 -0.00038857522 -0.00032859415 -0.00052349115 -0.00031364036 -185.04498 0 1625400 -185.04498 -185.04498 -4.5460415e-07 -4.6250194e-07 -5.2835315e-07 -3.7295737e-07 -185.04498 0 1625500 -185.04498 -185.04498 -3.6720018e-08 -3.7048706e-08 -4.3110143e-08 -3.0001204e-08 -185.04498 0 1625600 -185.04498 -185.04498 -1.8799359e-09 -8.9175416e-10 -2.2789405e-09 -2.469113e-09 -185.04498 0 1625660 -185.04498 -185.04498 1.9820967e-10 -2.0602077e-10 3.224878e-10 4.7816198e-10 -185.04498 0 Loop time of 15.1208 on 1 procs for 1174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.044663491 -185.044981463 -185.044981463 Force two-norm initial, final = 0.233313 3.46986e-12 Force max component initial, final = 0.204075 1.99743e-12 Final line search alpha, max atom move = 1 1.99743e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.204 | 13.204 | 13.204 | 0.0 | 87.32 Neigh | 0.43959 | 0.43959 | 0.43959 | 0.0 | 2.91 Comm | 0.38307 | 0.38307 | 0.38307 | 0.0 | 2.53 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.022761 | 0.022761 | 0.022761 | 0.0 | 0.15 Other | | 1.071 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625660 -185.0324 -185.0324 12.411273 -4.6791297 8.2608819 33.652067 -185.0324 0 1625700 -185.03252 -185.03252 -1.7124822 -0.64235298 3.8112452 -8.306339 -185.03252 0 1625800 -185.03253 -185.03253 0.057734811 -0.15511131 -0.047010732 0.37532647 -185.03253 0 1625900 -185.03253 -185.03253 0.077199406 0.14244114 0.13604068 -0.0468836 -185.03253 0 1626000 -185.03253 -185.03253 0.09476715 0.1095463 0.11333943 0.061415718 -185.03253 0 1626100 -185.03253 -185.03253 -0.0093331177 0.0025038806 -0.0096757764 -0.020827457 -185.03253 0 1626200 -185.03253 -185.03253 -0.0045147374 -0.0041033718 0.0030261979 -0.012467038 -185.03253 0 1626300 -185.03253 -185.03253 -0.0024898899 -0.00022971765 0.0011179751 -0.0083579271 -185.03253 0 1626400 -185.03253 -185.03253 0.0058175457 0.0054550347 0.0066221204 0.0053754819 -185.03253 0 1626500 -185.03253 -185.03253 2.1867436e-05 4.0426053e-05 9.2671693e-06 1.5909085e-05 -185.03253 0 1626578 -185.03253 -185.03253 2.6691257e-06 5.8987309e-06 4.9465028e-06 -2.8378564e-06 -185.03253 0 Loop time of 11.7579 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 = -185.032397713 -185.03253006 -185.03253006 Force two-norm initial, final = 0.147647 9.03325e-08 Force max component initial, final = 0.140598 2.47116e-08 Final line search alpha, max atom move = 1 2.47116e-08 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.369 | 10.369 | 10.369 | 0.0 | 88.19 Neigh | 0.24628 | 0.24628 | 0.24628 | 0.0 | 2.09 Comm | 0.34867 | 0.34867 | 0.34867 | 0.0 | 2.97 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.02 Other | | 0.7913 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626578 -185.0311 -185.0311 2.4271435 -7.2052576 7.166524 7.3201641 -185.0311 0 1626600 -185.03111 -185.03111 0.13899649 0.17874087 0.097440879 0.14080771 -185.03111 0 1626700 -185.03111 -185.03111 -0.055692767 -0.059946912 -0.011587619 -0.09554377 -185.03111 0 1626800 -185.03111 -185.03111 -0.032772007 0.10652351 -0.03674759 -0.16809194 -185.03111 0 1626900 -185.03111 -185.03111 -0.010181939 -0.036194892 0.021055816 -0.015406743 -185.03111 0 1627000 -185.03111 -185.03111 0.021355636 0.01479609 0.013125053 0.036145766 -185.03111 0 1627100 -185.03111 -185.03111 0.00236425 0.0013744269 0.0028892405 0.0028290826 -185.03111 0 1627183 -185.03111 -185.03111 -3.7640042e-06 5.129703e-06 -3.8761926e-06 -1.2545523e-05 -185.03111 0 Loop time of 7.61405 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.031097779 -185.031112657 -185.031112657 Force two-norm initial, final = 0.0526793 9.89481e-08 Force max component initial, final = 0.0305872 5.24213e-08 Final line search alpha, max atom move = 1 5.24213e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8174 | 6.8174 | 6.8174 | 0.0 | 89.54 Neigh | 0.10848 | 0.10848 | 0.10848 | 0.0 | 1.42 Comm | 0.14971 | 0.14971 | 0.14971 | 0.0 | 1.97 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.02 Other | | 0.5371 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 1627183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627183 -185.04092 -185.04092 4.4987893 16.926946 4.2076214 -7.6381996 -185.04092 0 1627200 -185.04095 -185.04095 -0.10155641 -0.12182024 -0.040723962 -0.14212504 -185.04095 0 1627300 -185.04095 -185.04095 0.0013450658 -0.014832013 0.022445683 -0.0035784734 -185.04095 0 1627400 -185.04095 -185.04095 -0.035303187 -0.0008583046 -0.071712478 -0.033338779 -185.04095 0 1627500 -185.04095 -185.04095 -0.0094937376 -0.015564948 -0.0088874558 -0.0040288092 -185.04095 0 1627600 -185.04095 -185.04095 0.0064685943 0.0083798717 0.0047118588 0.0063140525 -185.04095 0 1627646 -185.04095 -185.04095 2.9166948e-05 4.4071954e-05 -1.9221107e-05 6.2649998e-05 -185.04095 0 Loop time of 5.82292 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 = -185.040919844 -185.040950839 -185.040950839 Force two-norm initial, final = 0.0806736 1.17844e-06 Force max component initial, final = 0.0707307 2.61805e-07 Final line search alpha, max atom move = 1 2.61805e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3084 | 5.3084 | 5.3084 | 0.0 | 91.16 Neigh | 0.025665 | 0.025665 | 0.025665 | 0.0 | 0.44 Comm | 0.16281 | 0.16281 | 0.16281 | 0.0 | 2.80 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.02 Other | | 0.3249 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 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 : 1627646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627646 -185.06138 -185.06138 2.7878058 28.539418 3.3295716 -23.505572 -185.06138 0 1627700 -185.06154 -185.06154 -0.072074335 0.16979703 0.15976993 -0.54578997 -185.06154 0 1627800 -185.06154 -185.06154 0.17678183 -0.11320444 0.1231657 0.52038422 -185.06154 0 1627900 -185.06154 -185.06154 -0.13358519 -0.18577396 -0.23243423 0.017452633 -185.06154 0 1628000 -185.06154 -185.06154 0.081697747 0.049673715 0.057140532 0.13827899 -185.06154 0 1628100 -185.06154 -185.06154 0.036128606 0.078865365 0.049077217 -0.019556763 -185.06154 0 1628200 -185.06154 -185.06154 0.0014822661 0.018700692 0.033833885 -0.048087779 -185.06154 0 1628300 -185.06154 -185.06154 -0.032868952 -0.054922542 -0.0030921105 -0.040592202 -185.06154 0 1628400 -185.06154 -185.06154 0.00015638578 0.0020099452 0.0010010524 -0.0025418403 -185.06154 0 1628455 -185.06154 -185.06154 -0.00041544121 -0.00030326039 -0.00050460684 -0.00043845641 -185.06154 0 Loop time of 10.2039 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.061384405 -185.061539846 -185.061539846 Force two-norm initial, final = 0.157443 3.11674e-06 Force max component initial, final = 0.119258 2.10869e-06 Final line search alpha, max atom move = 1 2.10869e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0748 | 9.0748 | 9.0748 | 0.0 | 88.93 Neigh | 0.15923 | 0.15923 | 0.15923 | 0.0 | 1.56 Comm | 0.23426 | 0.23426 | 0.23426 | 0.0 | 2.30 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.021988 | 0.021988 | 0.021988 | 0.0 | 0.22 Other | | 0.7133 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628455 -185.09183 -185.09183 -6.7315082 32.803558 -1.3902994 -51.607784 -185.09183 0 1628500 -185.09229 -185.09229 0.69520944 -4.4454761 3.2249567 3.3061477 -185.09229 0 1628600 -185.09234 -185.09234 1.0441111 1.337705 2.2181865 -0.42355828 -185.09234 0 1628700 -185.09235 -185.09235 1.4484451 2.1736542 1.83958 0.332101 -185.09235 0 1628800 -185.09236 -185.09236 0.75785108 1.1048651 1.2536376 -0.084949441 -185.09236 0 1628900 -185.09236 -185.09236 -0.70024868 -1.0965212 -0.58283551 -0.42138932 -185.09236 0 1629000 -185.09236 -185.09236 0.069839838 0.079232464 0.091049211 0.039237838 -185.09236 0 1629100 -185.09236 -185.09236 -0.0066931836 0.016474798 -0.009510756 -0.027043593 -185.09236 0 1629200 -185.09236 -185.09236 0.0084746931 0.0032771103 0.0068540512 0.015292918 -185.09236 0 1629300 -185.09236 -185.09236 -0.0051859168 -0.0080596274 -0.005075607 -0.0024225159 -185.09236 0 1629400 -185.09236 -185.09236 0.0016112542 0.0044279165 0.0052585785 -0.0048527324 -185.09236 0 1629500 -185.09236 -185.09236 0.00088427437 0.00143635 -0.0023000567 0.0035165298 -185.09236 0 1629600 -185.09236 -185.09236 -0.00013639096 -5.0823487e-05 -0.00028217215 -7.6177236e-05 -185.09236 0 1629700 -185.09236 -185.09236 3.6978369e-06 -1.9126552e-05 2.3760706e-05 6.4593562e-06 -185.09236 0 1629800 -185.09236 -185.09236 1.6787966e-06 2.7008152e-06 4.4315869e-07 1.892416e-06 -185.09236 0 1629900 -185.09236 -185.09236 -2.6582055e-06 -2.5900731e-06 -2.7376678e-06 -2.6468756e-06 -185.09236 0 1629938 -185.09236 -185.09236 -3.5125466e-08 -2.3368591e-08 -2.81411e-08 -5.3866707e-08 -185.09236 0 Loop time of 20.2682 on 1 procs for 1483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.091831018 -185.092363676 -185.092363676 Force two-norm initial, final = 0.259285 3.10402e-10 Force max component initial, final = 0.215656 2.25116e-10 Final line search alpha, max atom move = 1 2.25116e-10 Iterations, force evaluations = 1483 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.58 | 16.58 | 16.58 | 0.0 | 81.80 Neigh | 1.8643 | 1.8643 | 1.8643 | 0.0 | 9.20 Comm | 0.70771 | 0.70771 | 0.70771 | 0.0 | 3.49 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.00 Modify | 0.023441 | 0.023441 | 0.023441 | 0.0 | 0.12 Other | | 1.092 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 370 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629938 -185.13138 -185.13138 -13.702537 35.074432 -6.143264 -70.038781 -185.13138 0 1630000 -185.13223 -185.13223 -1.3215585 -1.873767 -1.1669413 -0.9239671 -185.13223 0 1630100 -185.13226 -185.13226 0.0095917178 0.15152773 0.19160031 -0.31435289 -185.13226 0 1630200 -185.13226 -185.13226 0.061102825 -0.0050724171 -0.033145162 0.22152605 -185.13226 0 1630300 -185.13226 -185.13226 0.0034481404 0.092734597 -0.0012443351 -0.08114584 -185.13226 0 1630400 -185.13226 -185.13226 0.0010341155 -0.010297099 0.003178361 0.010221085 -185.13226 0 1630500 -185.13226 -185.13226 0.00024914445 0.0001626396 -0.00029194273 0.00087673647 -185.13226 0 1630511 -185.13226 -185.13226 -1.519244e-05 -4.7493052e-05 -8.2466882e-05 8.4382614e-05 -185.13226 0 Loop time of 7.9488 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.131380289 -185.132263148 -185.132263148 Force two-norm initial, final = 0.333096 9.55505e-07 Force max component initial, final = 0.292638 3.526e-07 Final line search alpha, max atom move = 1 3.526e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2646 | 6.2646 | 6.2646 | 0.0 | 78.81 Neigh | 1.0432 | 1.0432 | 1.0432 | 0.0 | 13.12 Comm | 0.3301 | 0.3301 | 0.3301 | 0.0 | 4.15 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.02 Other | | 0.3095 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 164 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 : 1630511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630511 -185.17928 -185.17928 -30.668386 30.626053 -9.2625682 -113.36864 -185.17928 0 1630600 -185.18076 -185.18076 -3.7184871 -4.8266438 -4.5515168 -1.7773006 -185.18076 0 1630700 -185.18081 -185.18081 -1.5778717 -3.2201923 -3.4366941 1.9232713 -185.18081 0 1630800 -185.18082 -185.18082 -0.5346433 -0.91708183 -0.80209344 0.11524536 -185.18082 0 1630900 -185.18082 -185.18082 -0.17841311 -0.034139565 -0.66677351 0.16567376 -185.18082 0 1631000 -185.18083 -185.18083 -0.028829704 0.11498084 -0.094288037 -0.10718192 -185.18083 0 1631100 -185.18083 -185.18083 -0.0078010653 -1.3214279e-05 -0.027989404 0.0045994224 -185.18083 0 1631200 -185.18083 -185.18083 0.0089154194 0.022666544 0.0013886458 0.0026910686 -185.18083 0 1631300 -185.18083 -185.18083 0.00032924948 -0.00032094081 -0.00016062318 0.0014693124 -185.18083 0 1631400 -185.18083 -185.18083 7.9167068e-05 9.8155983e-05 0.00012171911 1.7626111e-05 -185.18083 0 1631500 -185.18083 -185.18083 1.3276696e-06 1.1138963e-06 1.1560677e-06 1.7130448e-06 -185.18083 0 1631600 -185.18083 -185.18083 -2.169647e-09 4.0439947e-08 3.1467736e-09 -5.0095662e-08 -185.18083 0 1631686 -185.18083 -185.18083 -6.1955284e-09 -8.3491414e-09 -6.2320647e-09 -4.0053791e-09 -185.18083 0 Loop time of 16.3122 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.17928043 -185.180825236 -185.180825236 Force two-norm initial, final = 0.497218 5.07633e-11 Force max component initial, final = 0.473592 3.48613e-11 Final line search alpha, max atom move = 1 3.48613e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.139 | 13.139 | 13.139 | 0.0 | 80.55 Neigh | 1.69 | 1.69 | 1.69 | 0.0 | 10.36 Comm | 0.58107 | 0.58107 | 0.58107 | 0.0 | 3.56 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0024333 | 0.0024333 | 0.0024333 | 0.0 | 0.01 Other | | 0.8989 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 348 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631686 -185.23423 -185.23423 -26.694236 38.296403 -4.0431182 -114.33599 -185.23423 0 1631700 -185.23557 -185.23557 -4.0404981 12.327346 -6.705273 -17.743567 -185.23557 0 1631800 -185.23597 -185.23597 1.3186602 1.0023125 0.10200461 2.8516635 -185.23597 0 1631900 -185.23602 -185.23602 -3.5632104 -1.4584217 -1.4032614 -7.8279481 -185.23602 0 1632000 -185.23603 -185.23603 0.0089611854 0.01870551 -0.04527465 0.053452697 -185.23603 0 1632100 -185.23603 -185.23603 0.069122593 0.098623576 0.045897517 0.062846686 -185.23603 0 1632200 -185.23603 -185.23603 0.0033999608 -0.028544064 0.048144326 -0.0094003795 -185.23603 0 1632300 -185.23603 -185.23603 0.00035129781 0.0031595033 -0.0036727157 0.0015671059 -185.23603 0 1632400 -185.23603 -185.23603 -5.0630385e-07 3.0674959e-05 -2.5483396e-05 -6.7104751e-06 -185.23603 0 Loop time of 10.3648 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.234226257 -185.236027712 -185.236027712 Force two-norm initial, final = 0.510088 5.92646e-07 Force max component initial, final = 0.477486 1.55913e-07 Final line search alpha, max atom move = 1 1.55913e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2906 | 8.2906 | 8.2906 | 0.0 | 79.99 Neigh | 1.2614 | 1.2614 | 1.2614 | 0.0 | 12.17 Comm | 0.31742 | 0.31742 | 0.31742 | 0.0 | 3.06 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.021889 | 0.021889 | 0.021889 | 0.0 | 0.21 Other | | 0.4732 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 298 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632400 -185.29371 -185.29371 -21.988967 42.142761 -0.2830889 -107.82657 -185.29371 0 1632500 -185.29552 -185.29552 -11.493377 -8.1865487 -20.03258 -6.2610021 -185.29552 0 1632600 -185.29555 -185.29555 0.46669192 0.46234008 0.64041999 0.29731569 -185.29555 0 1632700 -185.29555 -185.29555 0.15597903 -0.47440147 0.58006349 0.36227506 -185.29555 0 1632800 -185.29555 -185.29555 0.013652551 0.066063993 -0.03926882 0.014162479 -185.29555 0 1632841 -185.29555 -185.29555 -0.0010940512 -0.00096416909 -0.0010470249 -0.0012709596 -185.29555 0 Loop time of 6.08166 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.293706773 -185.2955469 -185.2955469 Force two-norm initial, final = 0.490508 1.09661e-05 Force max component initial, final = 0.450171 5.30709e-06 Final line search alpha, max atom move = 1 5.30709e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2421 | 5.2421 | 5.2421 | 0.0 | 86.19 Neigh | 0.39994 | 0.39994 | 0.39994 | 0.0 | 6.58 Comm | 0.12424 | 0.12424 | 0.12424 | 0.0 | 2.04 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.017235 | 0.017235 | 0.017235 | 0.0 | 0.28 Other | | 0.298 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 119 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 : 1632841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632841 -185.35465 -185.35465 -24.436552 45.810733 2.7817779 -121.90217 -185.35465 0 1632900 -185.35658 -185.35658 1.4149496 3.0812335 -1.2404713 2.4040867 -185.35658 0 1633000 -185.3567 -185.3567 7.3797812 6.6470088 7.5352825 7.9570523 -185.3567 0 1633100 -185.35676 -185.35676 0.19029489 1.5917561 -0.23536057 -0.78551083 -185.35676 0 1633200 -185.35676 -185.35676 0.66433967 0.45449972 0.67598529 0.86253401 -185.35676 0 1633300 -185.35676 -185.35676 0.04687011 0.073651966 0.026001174 0.040957191 -185.35676 0 1633400 -185.35676 -185.35676 0.0017895147 -0.0026703236 0.0037656452 0.0042732226 -185.35676 0 1633500 -185.35676 -185.35676 0.0015327537 0.00082815484 7.3882169e-05 0.0036962241 -185.35676 0 1633543 -185.35676 -185.35676 -0.0034588663 -0.0070982638 -0.00068992532 -0.0025884099 -185.35676 0 Loop time of 10.1453 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 = -185.354654133 -185.356763001 -185.356763001 Force two-norm initial, final = 0.550368 3.34803e-05 Force max component initial, final = 0.508819 2.96124e-05 Final line search alpha, max atom move = 1 2.96124e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7441 | 7.7441 | 7.7441 | 0.0 | 76.33 Neigh | 1.4821 | 1.4821 | 1.4821 | 0.0 | 14.61 Comm | 0.36052 | 0.36052 | 0.36052 | 0.0 | 3.55 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.01 Other | | 0.5569 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22457 ave 22457 max 22457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22457 Ave neighs/atom = 193.595 Neighbor list builds = 289 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633543 -185.41373 -185.41373 -23.488444 39.147383 3.2615544 -112.87427 -185.41373 0 1633600 -185.41556 -185.41556 1.7101895 2.8045563 -1.0184141 3.3444263 -185.41556 0 1633700 -185.4157 -185.4157 0.26090215 1.6154866 1.547135 -2.3799152 -185.4157 0 1633800 -185.41572 -185.41572 -0.17424593 -0.35029359 -0.34819532 0.17575112 -185.41572 0 1633900 -185.41572 -185.41572 0.011310781 -0.0122617 -0.019099635 0.065293677 -185.41572 0 1634000 -185.41572 -185.41572 0.0024178829 -0.0017135212 0.0090414913 -7.4321401e-05 -185.41572 0 1634100 -185.41572 -185.41572 -0.0021151257 -0.0026087831 -0.0040586355 0.00032204137 -185.41572 0 1634142 -185.41572 -185.41572 -9.8167585e-05 -0.00015197162 -0.00012340734 -1.9123799e-05 -185.41572 0 Loop time of 8.92145 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 = -185.413731499 -185.415721251 -185.415721251 Force two-norm initial, final = 0.505565 1.17365e-06 Force max component initial, final = 0.471021 6.33848e-07 Final line search alpha, max atom move = 1 6.33848e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0309 | 7.0309 | 7.0309 | 0.0 | 78.81 Neigh | 1.263 | 1.263 | 1.263 | 0.0 | 14.16 Comm | 0.31961 | 0.31961 | 0.31961 | 0.0 | 3.58 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.01 Other | | 0.3065 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 290 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634142 -185.46707 -185.46707 -17.351107 33.108263 7.3870362 -92.548622 -185.46707 0 1634200 -185.46844 -185.46844 1.2536083 2.737177 -0.25072047 1.2743685 -185.46844 0 1634300 -185.46851 -185.46851 -0.8232047 -0.1372373 0.33021888 -2.6625957 -185.46851 0 1634400 -185.46852 -185.46852 0.76169621 0.75532312 0.7825209 0.74724462 -185.46852 0 1634500 -185.46852 -185.46852 0.0012643509 0.0080061053 0.014628581 -0.018841634 -185.46852 0 1634600 -185.46852 -185.46852 -0.0023348867 -0.017682063 0.010927937 -0.00025053422 -185.46852 0 1634700 -185.46852 -185.46852 -8.0496463e-06 7.6285199e-06 2.1265725e-05 -5.3043184e-05 -185.46852 0 1634800 -185.46852 -185.46852 -2.4524755e-06 1.8517992e-05 -2.0642829e-05 -5.2325901e-06 -185.46852 0 1634888 -185.46852 -185.46852 1.7229214e-09 -3.7747038e-08 3.1531675e-08 1.1384126e-08 -185.46852 0 Loop time of 10.1518 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.467065174 -185.468520267 -185.468520267 Force two-norm initial, final = 0.417716 9.98562e-10 Force max component initial, final = 0.386106 2.42467e-10 Final line search alpha, max atom move = 0.5 1.21234e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4639 | 8.4639 | 8.4639 | 0.0 | 83.37 Neigh | 0.74254 | 0.74254 | 0.74254 | 0.0 | 7.31 Comm | 0.18816 | 0.18816 | 0.18816 | 0.0 | 1.85 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.02 Other | | 0.7554 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 173 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 : 1634888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634888 -185.51011 -185.51011 -13.85377 21.643314 11.459217 -74.663841 -185.51011 0 1634900 -185.51086 -185.51086 -8.2374818 -13.880874 -7.057737 -3.7738343 -185.51086 0 1635000 -185.51107 -185.51107 0.39620212 0.5553378 0.45205825 0.18121032 -185.51107 0 1635100 -185.51108 -185.51108 -0.0071368234 -0.23835996 0.38626032 -0.16931083 -185.51108 0 1635200 -185.51108 -185.51108 0.053159466 0.027191049 0.072394693 0.059892655 -185.51108 0 1635295 -185.51108 -185.51108 0.005482158 0.00060898242 0.0026823225 0.013155169 -185.51108 0 Loop time of 5.63559 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.510111576 -185.511078706 -185.511078706 Force two-norm initial, final = 0.333177 6.04518e-05 Force max component initial, final = 0.31144 5.48829e-05 Final line search alpha, max atom move = 1 5.48829e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4969 | 4.4969 | 4.4969 | 0.0 | 79.79 Neigh | 0.6125 | 0.6125 | 0.6125 | 0.0 | 10.87 Comm | 0.17929 | 0.17929 | 0.17929 | 0.0 | 3.18 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.01 Other | | 0.346 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1635295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635295 -185.54006 -185.54006 -13.622443 8.4390014 6.7380726 -56.044402 -185.54006 0 1635300 -185.54038 -185.54038 -0.77687771 3.3588952 2.1896487 -7.879177 -185.54038 0 1635400 -185.54056 -185.54056 -0.71410576 -0.60246583 -0.71309495 -0.82675651 -185.54056 0 1635500 -185.54057 -185.54057 -0.21138643 -0.37998145 -0.16142349 -0.092754343 -185.54057 0 1635600 -185.54057 -185.54057 -0.24339654 -0.34895495 -0.11899719 -0.26223748 -185.54057 0 1635700 -185.54058 -185.54058 5.4358791e-05 1.5713144e-05 0.00018444229 -3.7079064e-05 -185.54058 0 1635739 -185.54058 -185.54058 -5.8764808e-05 -5.999566e-05 -9.7160403e-06 -0.00010658272 -185.54058 0 Loop time of 6.18343 on 1 procs for 444 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 = -185.540061837 -185.540575019 -185.540575019 Force two-norm initial, final = 0.241852 6.99511e-07 Force max component initial, final = 0.233743 4.44569e-07 Final line search alpha, max atom move = 1 4.44569e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1037 | 5.1037 | 5.1037 | 0.0 | 82.54 Neigh | 0.64262 | 0.64262 | 0.64262 | 0.0 | 10.39 Comm | 0.17835 | 0.17835 | 0.17835 | 0.0 | 2.88 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.01 Other | | 0.2577 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 134 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 : 1635739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635739 -185.55536 -185.55536 -7.005999 -6.8267256 12.635896 -26.827168 -185.55536 0 1635800 -185.55548 -185.55548 0.29576396 0.35746084 0.26829739 0.26153365 -185.55548 0 1635900 -185.55549 -185.55549 -0.35680131 -0.24758622 -0.52039788 -0.30241983 -185.55549 0 1636000 -185.5555 -185.5555 -0.0062004327 -0.032576108 0.069956383 -0.055981572 -185.5555 0 1636100 -185.5555 -185.5555 -0.061227433 -0.045530423 -0.037679052 -0.10047283 -185.5555 0 1636200 -185.5555 -185.5555 0.051011686 0.031073583 0.067552901 0.054408574 -185.5555 0 1636300 -185.5555 -185.5555 0.023471771 0.037748718 0.032093816 0.00057277884 -185.5555 0 1636400 -185.5555 -185.5555 -0.030783724 -0.027019314 -0.036452488 -0.028879369 -185.5555 0 1636500 -185.5555 -185.5555 0.067649224 0.082255734 0.058721063 0.061970874 -185.5555 0 1636542 -185.5555 -185.5555 0.0011965095 0.0007340155 0.00010122718 0.0027542858 -185.5555 0 Loop time of 10.4208 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.555356098 -185.555495725 -185.555495725 Force two-norm initial, final = 0.128782 1.25343e-05 Force max component initial, final = 0.111874 1.14861e-05 Final line search alpha, max atom move = 1 1.14861e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.968 | 8.968 | 8.968 | 0.0 | 86.06 Neigh | 0.40116 | 0.40116 | 0.40116 | 0.0 | 3.85 Comm | 0.38075 | 0.38075 | 0.38075 | 0.0 | 3.65 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 0.02 Other | | 0.669 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636542 -185.5556 -185.5556 -4.3779832 -27.172748 14.900875 -0.8620771 -185.5556 0 1636600 -185.55562 -185.55562 0.25645466 0.36241402 -0.74074232 1.1476923 -185.55562 0 1636700 -185.55562 -185.55562 0.3452779 0.21693195 0.2332123 0.58568945 -185.55562 0 1636800 -185.55562 -185.55562 -0.068321164 -0.082762716 0.030784936 -0.15298571 -185.55562 0 1636900 -185.55562 -185.55562 0.010207245 0.015824808 0.01596077 -0.0011638439 -185.55562 0 1637000 -185.55562 -185.55562 7.7930256e-05 0.00011575268 -2.8282776e-06 0.00012086637 -185.55562 0 1637100 -185.55562 -185.55562 8.9868397e-05 -0.00012744325 0.0002509461 0.00014610235 -185.55562 0 1637200 -185.55562 -185.55562 1.7314419e-06 2.6801648e-06 1.298781e-06 1.2153798e-06 -185.55562 0 1637297 -185.55562 -185.55562 -8.0399733e-08 -2.0230749e-07 -2.2752196e-08 -1.6139512e-08 -185.55562 0 Loop time of 9.47956 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 = -185.555600895 -185.555623274 -185.555623274 Force two-norm initial, final = 0.129417 1.21394e-09 Force max component initial, final = 0.113304 8.43676e-10 Final line search alpha, max atom move = 1 8.43676e-10 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4676 | 8.4676 | 8.4676 | 0.0 | 89.32 Neigh | 0.032283 | 0.032283 | 0.032283 | 0.0 | 0.34 Comm | 0.23487 | 0.23487 | 0.23487 | 0.0 | 2.48 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.02 Other | | 0.743 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 1637297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637297 -185.54127 -185.54127 4.5232156 -35.602079 23.810662 25.361063 -185.54127 0 1637300 -185.5413 -185.5413 -1.1173705 -3.42063 -5.3028167 5.3713353 -185.5413 0 1637400 -185.54142 -185.54142 0.31100355 0.6710269 0.29080304 -0.028819284 -185.54142 0 1637500 -185.54142 -185.54142 -0.2433194 -0.34567814 -0.23856089 -0.14571918 -185.54142 0 1637600 -185.54142 -185.54142 0.008862373 -0.004261541 0.0086768586 0.022171802 -185.54142 0 1637700 -185.54142 -185.54142 0.012915031 0.011386092 0.010388712 0.016970291 -185.54142 0 1637800 -185.54142 -185.54142 0.0010733594 0.0014943739 0.0019451367 -0.00021943234 -185.54142 0 1637900 -185.54142 -185.54142 1.8671998e-05 0.00012234468 7.9449692e-05 -0.00014577838 -185.54142 0 1637982 -185.54142 -185.54142 1.8939478e-06 9.7935023e-06 1.3598555e-06 -5.4715145e-06 -185.54142 0 Loop time of 8.7537 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 = -185.541271387 -185.541422065 -185.541422065 Force two-norm initial, final = 0.208712 4.81014e-08 Force max component initial, final = 0.148447 4.08462e-08 Final line search alpha, max atom move = 1 4.08462e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6441 | 7.6441 | 7.6441 | 0.0 | 87.32 Neigh | 0.26447 | 0.26447 | 0.26447 | 0.0 | 3.02 Comm | 0.15966 | 0.15966 | 0.15966 | 0.0 | 1.82 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.02 Other | | 0.6838 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637982 -185.51518 -185.51518 6.5181754 -53.601771 30.619636 42.536661 -185.51518 0 1638000 -185.5155 -185.5155 1.9313576 -0.82859406 2.2537689 4.368898 -185.5155 0 1638100 -185.51557 -185.51557 -3.2587921 -2.1014808 -3.0341438 -4.6407516 -185.51557 0 1638200 -185.51557 -185.51557 -0.18762912 -0.29216404 -0.19180047 -0.078922869 -185.51557 0 1638300 -185.51557 -185.51557 -0.0030351942 -0.05453879 0.031566853 0.013866354 -185.51557 0 1638400 -185.51557 -185.51557 0.0088167663 0.0087229132 0.010263957 0.0074634284 -185.51557 0 1638438 -185.51557 -185.51557 -3.92646e-06 1.8667727e-05 -2.1835497e-05 -8.6116098e-06 -185.51557 0 Loop time of 6.24224 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.515177973 -185.515568562 -185.515568562 Force two-norm initial, final = 0.31483 1.88633e-06 Force max component initial, final = 0.223508 4.06544e-07 Final line search alpha, max atom move = 0.5 2.03272e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1327 | 5.1327 | 5.1327 | 0.0 | 82.23 Neigh | 0.42369 | 0.42369 | 0.42369 | 0.0 | 6.79 Comm | 0.21 | 0.21 | 0.21 | 0.0 | 3.36 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.017294 | 0.017294 | 0.017294 | 0.0 | 0.28 Other | | 0.4583 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638438 -185.4811 -185.4811 11.357282 -53.67425 27.000967 60.745129 -185.4811 0 1638500 -185.48172 -185.48172 6.7225285 11.285126 5.8812537 3.001206 -185.48172 0 1638600 -185.48176 -185.48176 -0.9734559 -0.39308805 -1.0011297 -1.5261499 -185.48176 0 1638700 -185.48176 -185.48176 -0.052786881 -0.1094682 -0.058080122 0.0091876758 -185.48176 0 1638800 -185.48176 -185.48176 0.011428535 -0.010549322 0.095585268 -0.05075034 -185.48176 0 1638900 -185.48176 -185.48176 -0.00063593279 -0.00031540287 0.00079211221 -0.0023845077 -185.48176 0 1639000 -185.48176 -185.48176 2.5959699e-06 4.1551722e-05 -4.3397578e-05 9.6337659e-06 -185.48176 0 1639100 -185.48176 -185.48176 7.222104e-06 7.7303557e-06 1.0088054e-05 3.8479018e-06 -185.48176 0 1639156 -185.48176 -185.48176 2.8760782e-07 3.186211e-07 2.1081802e-07 3.3338433e-07 -185.48176 0 Loop time of 9.68707 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.481095334 -185.481759194 -185.481759194 Force two-norm initial, final = 0.359694 1.68681e-08 Force max component initial, final = 0.253309 3.6857e-09 Final line search alpha, max atom move = 0.5 1.84285e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.053 | 8.053 | 8.053 | 0.0 | 83.13 Neigh | 0.60591 | 0.60591 | 0.60591 | 0.0 | 6.25 Comm | 0.32799 | 0.32799 | 0.32799 | 0.0 | 3.39 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.02 Other | | 0.6984 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639156 -185.51286 -185.51286 -10.730793 1.3659564 20.378267 -53.936603 -185.51286 0 1639200 -185.51333 -185.51333 -0.42125023 0.17049731 -1.5178942 0.083646199 -185.51333 0 1639300 -185.51337 -185.51337 0.07255432 0.058501329 0.074456563 0.084705069 -185.51337 0 1639400 -185.51337 -185.51337 -0.060388532 -0.036283946 -0.078048864 -0.066832786 -185.51337 0 1639500 -185.51337 -185.51337 0.024970898 -0.0016713054 0.030372537 0.046211463 -185.51337 0 1639600 -185.51337 -185.51337 0.012486274 0.004922749 0.0011962715 0.0313398 -185.51337 0 1639700 -185.51337 -185.51337 5.3802624e-06 -0.00027843171 0.00051050966 -0.00021593716 -185.51337 0 1639796 -185.51337 -185.51337 3.1483719e-08 -1.7135085e-07 8.063184e-08 1.8517017e-07 -185.51337 0 Loop time of 8.37124 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 = -185.512856178 -185.513369401 -185.513369401 Force two-norm initial, final = 0.244341 7.98775e-09 Force max component initial, final = 0.224941 1.57791e-09 Final line search alpha, max atom move = 1 1.57791e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4245 | 7.4245 | 7.4245 | 0.0 | 88.69 Neigh | 0.18882 | 0.18882 | 0.18882 | 0.0 | 2.26 Comm | 0.2413 | 0.2413 | 0.2413 | 0.0 | 2.88 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.021695 | 0.021695 | 0.021695 | 0.0 | 0.26 Other | | 0.4947 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639796 -185.47848 -185.47848 11.582724 -57.144688 30.602029 61.290832 -185.47848 0 1639800 -185.47872 -185.47872 -49.588605 -96.659432 -15.839027 -36.267356 -185.47872 0 1639900 -185.47914 -185.47914 -4.6525019 -6.5309999 -3.4807184 -3.9457876 -185.47914 0 1640000 -185.47916 -185.47916 0.029463511 -0.10327817 0.19112133 0.00054738332 -185.47916 0 1640100 -185.47916 -185.47916 0.1377842 0.104988 0.21151741 0.096847178 -185.47916 0 1640200 -185.47916 -185.47916 0.032314979 0.039202831 0.024507808 0.033234297 -185.47916 0 1640300 -185.47916 -185.47916 0.043671576 -0.0018915574 0.057022381 0.075883906 -185.47916 0 1640400 -185.47916 -185.47916 -0.021393461 -0.022445586 -0.022677397 -0.019057399 -185.47916 0 1640500 -185.47916 -185.47916 -0.01385385 0.10354534 0.051764607 -0.19687149 -185.47916 0 1640600 -185.47916 -185.47916 -0.00065800462 -0.00035871496 -0.00098593906 -0.00062935984 -185.47916 0 1640684 -185.47916 -185.47916 -0.0012977869 -0.00079751414 -0.001380908 -0.0017149385 -185.47916 0 Loop time of 11.7212 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 = -185.478482273 -185.479155969 -185.479155969 Force two-norm initial, final = 0.375298 9.79905e-06 Force max component initial, final = 0.255577 7.15016e-06 Final line search alpha, max atom move = 1 7.15016e-06 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9118 | 9.9118 | 9.9118 | 0.0 | 84.56 Neigh | 0.74633 | 0.74633 | 0.74633 | 0.0 | 6.37 Comm | 0.35137 | 0.35137 | 0.35137 | 0.0 | 3.00 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.00179 | 0.00179 | 0.00179 | 0.0 | 0.02 Other | | 0.7095 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 1640684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640684 -185.44231 -185.44231 12.504882 -55.043031 27.988395 64.569283 -185.44231 0 1640700 -185.44289 -185.44289 -2.390292 -3.6262397 -5.2596403 1.715004 -185.44289 0 1640800 -185.44301 -185.44301 -1.3618633 0.6787085 -1.449855 -3.3144433 -185.44301 0 1640900 -185.44302 -185.44302 -0.20043766 -0.17938918 -0.14004596 -0.28187784 -185.44302 0 1641000 -185.44302 -185.44302 -0.0077652656 0.11704568 0.024461081 -0.16480256 -185.44302 0 1641100 -185.44302 -185.44302 -0.0050820728 -0.020253751 0.0095641222 -0.0045565893 -185.44302 0 1641200 -185.44302 -185.44302 0.0022845331 0.00076434536 0.0038293718 0.002259882 -185.44302 0 1641300 -185.44302 -185.44302 -4.3300626e-06 3.7005261e-05 -1.5814636e-05 -3.4180813e-05 -185.44302 0 1641400 -185.44302 -185.44302 3.0119676e-06 3.3052613e-06 3.340899e-06 2.3897426e-06 -185.44302 0 1641500 -185.44302 -185.44302 -1.2996793e-09 -7.314202e-09 -1.5167559e-10 3.5668396e-09 -185.44302 0 1641600 -185.44302 -185.44302 8.6475477e-11 6.3618848e-12 -1.6376779e-12 2.5470222e-10 -185.44302 0 1641632 -185.44302 -185.44302 2.0118533e-10 2.785994e-10 3.0325199e-10 2.1704587e-11 -185.44302 0 Loop time of 12.5661 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 = -185.442306833 -185.44302223 -185.44302223 Force two-norm initial, final = 0.376161 2.5696e-12 Force max component initial, final = 0.269276 1.26459e-12 Final line search alpha, max atom move = 1 1.26459e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.695 | 10.695 | 10.695 | 0.0 | 85.11 Neigh | 0.90371 | 0.90371 | 0.90371 | 0.0 | 7.19 Comm | 0.15169 | 0.15169 | 0.15169 | 0.0 | 1.21 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.18 Other | | 0.7931 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641632 -185.40765 -185.40765 14.276024 -45.010096 25.305416 62.532753 -185.40765 0 1641700 -185.40824 -185.40824 1.2112709 0.14036409 -1.5576054 5.0510542 -185.40824 0 1641800 -185.40827 -185.40827 2.4998757 1.4876696 1.9299755 4.081982 -185.40827 0 1641900 -185.40829 -185.40829 1.4124588 0.94678437 0.79667623 2.4939158 -185.40829 0 1642000 -185.40829 -185.40829 0.014022151 -0.040356153 -0.038194036 0.12061664 -185.40829 0 1642100 -185.40829 -185.40829 0.066661985 0.0054418309 0.16104632 0.033497798 -185.40829 0 1642200 -185.40829 -185.40829 -0.042361617 -0.059428696 -0.047999472 -0.019656681 -185.40829 0 1642300 -185.40829 -185.40829 0.0014225287 0.018851329 0.049495716 -0.064079459 -185.40829 0 1642400 -185.40829 -185.40829 -0.028164286 -0.022628813 -0.031520245 -0.030343799 -185.40829 0 1642500 -185.40829 -185.40829 -0.0011354742 -0.0010597279 -0.0030585879 0.00071189309 -185.40829 0 1642551 -185.40829 -185.40829 0.00020874158 0.00023217035 0.000174117 0.0002199374 -185.40829 0 Loop time of 13.388 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.407651805 -185.408294383 -185.408294383 Force two-norm initial, final = 0.341833 4.13266e-06 Force max component initial, final = 0.260813 9.68712e-07 Final line search alpha, max atom move = 0.5 4.84356e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.53 | 10.53 | 10.53 | 0.0 | 78.65 Neigh | 1.6911 | 1.6911 | 1.6911 | 0.0 | 12.63 Comm | 0.4239 | 0.4239 | 0.4239 | 0.0 | 3.17 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.042665 | 0.042665 | 0.042665 | 0.0 | 0.32 Other | | 0.6999 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 400 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642551 -185.37791 -185.37791 10.541426 -42.573372 20.21267 53.984979 -185.37791 0 1642600 -185.37836 -185.37836 3.552446 5.1745644 4.928721 0.55405276 -185.37836 0 1642700 -185.37839 -185.37839 -0.20039627 0.2881787 -0.1362257 -0.75314181 -185.37839 0 1642800 -185.37839 -185.37839 0.43335047 0.56398932 0.41312807 0.32293402 -185.37839 0 1642900 -185.37839 -185.37839 0.034764974 0.042355925 -0.1949982 0.2569372 -185.37839 0 1643000 -185.37839 -185.37839 -0.026450174 -0.022798447 -0.033813554 -0.022738521 -185.37839 0 1643100 -185.37839 -185.37839 0.014489604 0.025279615 0.024620349 -0.0064311509 -185.37839 0 1643118 -185.37839 -185.37839 -0.0032418119 0.0023818216 0.0013484422 -0.0134557 -185.37839 0 Loop time of 7.55106 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.377912202 -185.378389586 -185.378389586 Force two-norm initial, final = 0.301924 6.53001e-05 Force max component initial, final = 0.225192 5.61242e-05 Final line search alpha, max atom move = 1 5.61242e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3072 | 6.3072 | 6.3072 | 0.0 | 83.53 Neigh | 0.4954 | 0.4954 | 0.4954 | 0.0 | 6.56 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 2.30 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.01 Other | | 0.5733 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 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 : 1643118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643118 -185.35546 -185.35546 7.8330598 -40.494464 18.971402 45.022241 -185.35546 0 1643200 -185.35576 -185.35576 0.63539453 0.70840524 1.1467263 0.051052041 -185.35576 0 1643300 -185.35577 -185.35577 0.053977955 -0.028779452 0.091336759 0.09937656 -185.35577 0 1643400 -185.35577 -185.35577 -0.0026753488 -0.0034581873 -0.0057423144 0.0011744552 -185.35577 0 1643500 -185.35577 -185.35577 -0.00079191694 -0.0020161996 -0.0030809809 0.0027214296 -185.35577 0 1643600 -185.35577 -185.35577 1.0492241e-06 2.7156598e-06 3.5538492e-06 -3.1218365e-06 -185.35577 0 1643700 -185.35577 -185.35577 -1.3739947e-07 7.3559236e-08 -5.2813654e-07 4.237891e-08 -185.35577 0 1643800 -185.35577 -185.35577 1.3771922e-09 2.604649e-09 2.3156664e-09 -7.8873891e-10 -185.35577 0 1643900 -185.35577 -185.35577 6.5659705e-10 -4.3497351e-10 -1.7808684e-09 4.185633e-09 -185.35577 0 1643991 -185.35577 -185.35577 4.1067287e-11 1.8942254e-10 3.8014611e-10 -4.4636679e-10 -185.35577 0 Loop time of 11.42 on 1 procs for 873 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 = -185.355463888 -185.355769787 -185.355769787 Force two-norm initial, final = 0.266745 2.92765e-12 Force max component initial, final = 0.187827 1.86201e-12 Final line search alpha, max atom move = 1 1.86201e-12 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.072 | 10.072 | 10.072 | 0.0 | 88.20 Neigh | 0.39552 | 0.39552 | 0.39552 | 0.0 | 3.46 Comm | 0.29578 | 0.29578 | 0.29578 | 0.0 | 2.59 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0017526 | 0.0017526 | 0.0017526 | 0.0 | 0.02 Other | | 0.6545 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 106 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 : 1643991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643991 -185.34143 -185.34143 12.907787 -10.999287 13.979945 35.742703 -185.34143 0 1644000 -185.34153 -185.34153 -1.9645937 -2.6542647 -0.30917244 -2.9303441 -185.34153 0 1644100 -185.34159 -185.34159 0.19965053 0.056236362 0.058774465 0.48394078 -185.34159 0 1644200 -185.34159 -185.34159 -0.068829515 -0.14448593 -0.12942819 0.067425575 -185.34159 0 1644300 -185.34159 -185.34159 0.010670689 0.053914999 0.048216338 -0.070119269 -185.34159 0 1644400 -185.34159 -185.34159 0.0023846284 -0.0034831612 -0.0059247266 0.016561773 -185.34159 0 1644454 -185.34159 -185.34159 0.001701158 -0.0034309473 0.0034688271 0.0050655941 -185.34159 0 Loop time of 6.13266 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 = -185.341432243 -185.341594134 -185.341594134 Force two-norm initial, final = 0.168165 2.94185e-05 Force max component initial, final = 0.149125 2.11345e-05 Final line search alpha, max atom move = 1 2.11345e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.304 | 5.304 | 5.304 | 0.0 | 86.49 Neigh | 0.21284 | 0.21284 | 0.21284 | 0.0 | 3.47 Comm | 0.13826 | 0.13826 | 0.13826 | 0.0 | 2.25 Output | 0.020604 | 0.020604 | 0.020604 | 0.0 | 0.34 Modify | 0.021274 | 0.021274 | 0.021274 | 0.0 | 0.35 Other | | 0.4357 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 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 : 1644454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644454 -185.33636 -185.33636 15.823857 11.390403 5.3481955 30.732973 -185.33636 0 1644500 -185.33642 -185.33642 -1.4105592 -2.2655073 -0.74490582 -1.2212646 -185.33642 0 1644600 -185.33643 -185.33643 0.041505504 -0.033609177 -0.18527724 0.34340293 -185.33643 0 1644700 -185.33643 -185.33643 0.13198031 -0.020229138 0.20942707 0.206743 -185.33643 0 1644800 -185.33643 -185.33643 0.0011313271 0.0056189943 0.00064418905 -0.002869202 -185.33643 0 1644900 -185.33643 -185.33643 2.3676349e-05 -0.00023665834 0.0011907631 -0.00088307575 -185.33643 0 1644987 -185.33643 -185.33643 -9.6505541e-08 -1.4572902e-06 8.8481627e-07 2.8295733e-07 -185.33643 0 Loop time of 6.96022 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.336359007 -185.336432455 -185.336432455 Force two-norm initial, final = 0.139107 1.26272e-08 Force max component initial, final = 0.128239 6.08133e-09 Final line search alpha, max atom move = 0.5 3.04067e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1329 | 6.1329 | 6.1329 | 0.0 | 88.11 Neigh | 0.3823 | 0.3823 | 0.3823 | 0.0 | 5.49 Comm | 0.12481 | 0.12481 | 0.12481 | 0.0 | 1.79 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.02 Other | | 0.3189 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 1644987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644987 -185.33994 -185.33994 -1.2930472 -0.64512674 -2.5377617 -0.69625306 -185.33994 0 1645000 -185.33995 -185.33995 0.23573326 0.20801018 0.13852674 0.36066287 -185.33995 0 1645100 -185.33995 -185.33995 -0.0044000737 0.050541771 -0.088337281 0.024595288 -185.33995 0 1645200 -185.33995 -185.33995 -0.14143856 -0.042145661 -0.16443005 -0.21773995 -185.33995 0 1645300 -185.33995 -185.33995 0.018509718 0.0027588127 -0.12755439 0.18032473 -185.33995 0 1645400 -185.33995 -185.33995 0.011849959 0.0041100494 0.008046692 0.023393137 -185.33995 0 1645500 -185.33995 -185.33995 0.021606075 0.017737199 0.016718639 0.030362388 -185.33995 0 1645600 -185.33995 -185.33995 0.021471601 0.027039082 0.022618488 0.014757232 -185.33995 0 1645700 -185.33995 -185.33995 0.016934531 0.11152924 -0.053996817 -0.0067288304 -185.33995 0 1645800 -185.33995 -185.33995 -0.021588526 -0.03790625 -0.029767394 0.0029080643 -185.33995 0 1645900 -185.33995 -185.33995 -0.010771376 -0.015918863 -0.012071203 -0.0043240632 -185.33995 0 1646000 -185.33995 -185.33995 -0.016860705 -0.023172871 -0.008636745 -0.018772498 -185.33995 0 1646100 -185.33995 -185.33995 -0.0013027718 0.0030950409 0.0045424855 -0.011545842 -185.33995 0 1646200 -185.33995 -185.33995 0.0040424302 0.0060742291 -0.001357614 0.0074106757 -185.33995 0 1646242 -185.33995 -185.33995 -1.5571369e-06 -0.00015268195 0.0002320048 -8.3994262e-05 -185.33995 0 Loop time of 15.7424 on 1 procs for 1255 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.339939031 -185.339951926 -185.339951926 Force two-norm initial, final = 0.0131181 1.71773e-06 Force max component initial, final = 0.0105907 9.68213e-07 Final line search alpha, max atom move = 1 9.68213e-07 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.122 | 14.122 | 14.122 | 0.0 | 89.71 Neigh | 0.064568 | 0.064568 | 0.064568 | 0.0 | 0.41 Comm | 0.25158 | 0.25158 | 0.25158 | 0.0 | 1.60 Output | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.00 Modify | 0.043325 | 0.043325 | 0.043325 | 0.0 | 0.28 Other | | 1.261 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 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 : 1646242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646242 -185.35244 -185.35244 -6.4708633 6.6889496 -9.7923725 -16.309167 -185.35244 0 1646300 -185.35253 -185.35253 0.036904395 1.2842699 -2.2347672 1.0612105 -185.35253 0 1646400 -185.35253 -185.35253 0.39772835 0.13945149 0.39241673 0.66131683 -185.35253 0 1646500 -185.35253 -185.35253 0.044603064 0.25501103 0.13043512 -0.25163696 -185.35253 0 1646600 -185.35253 -185.35253 -0.12969827 -0.31056229 -0.031439026 -0.047093502 -185.35253 0 1646700 -185.35253 -185.35253 -0.017545312 -0.012695356 -0.012271554 -0.027669027 -185.35253 0 1646800 -185.35253 -185.35253 -0.0036603037 -0.0033512862 -0.0046307784 -0.0029988464 -185.35253 0 1646900 -185.35253 -185.35253 -6.1574901e-06 1.5375899e-05 -3.2898083e-05 -9.502867e-07 -185.35253 0 1647000 -185.35253 -185.35253 5.7748607e-06 3.294954e-06 4.5088e-06 9.5208281e-06 -185.35253 0 1647100 -185.35253 -185.35253 6.4834054e-08 7.5934272e-08 2.9571921e-08 8.8995971e-08 -185.35253 0 1647200 -185.35253 -185.35253 9.1548592e-09 4.1787004e-09 1.1032562e-08 1.2253315e-08 -185.35253 0 1647267 -185.35253 -185.35253 -1.9713404e-08 -6.5088378e-08 1.4106711e-08 -8.1585456e-09 -185.35253 0 Loop time of 12.9677 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.352441003 -185.352530636 -185.352530636 Force two-norm initial, final = 0.0860474 2.87504e-10 Force max component initial, final = 0.0680614 2.71601e-10 Final line search alpha, max atom move = 1 2.71601e-10 Iterations, force evaluations = 1025 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.798 | 11.798 | 11.798 | 0.0 | 90.98 Neigh | 0.069847 | 0.069847 | 0.069847 | 0.0 | 0.54 Comm | 0.20936 | 0.20936 | 0.20936 | 0.0 | 1.61 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.01837 | 0.01837 | 0.01837 | 0.0 | 0.14 Other | | 0.8715 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647267 -185.37303 -185.37303 -15.290557 22.711832 -15.21515 -53.368353 -185.37303 0 1647300 -185.3733 -185.3733 1.2353194 3.8810798 2.057197 -2.2323188 -185.3733 0 1647400 -185.37335 -185.37335 -0.13895048 0.20944046 0.4152619 -1.0415538 -185.37335 0 1647500 -185.37335 -185.37335 -0.017703954 -0.028165509 -0.056871235 0.03192488 -185.37335 0 1647600 -185.37335 -185.37335 -0.0046951334 0.0081762664 -0.00042395835 -0.021837708 -185.37335 0 1647700 -185.37335 -185.37335 -0.001967485 -0.027372525 0.017675872 0.0037941986 -185.37335 0 1647729 -185.37335 -185.37335 0.00021045925 0.00077766957 0.00041066663 -0.00055695846 -185.37335 0 Loop time of 6.32963 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.373026347 -185.373351445 -185.373351445 Force two-norm initial, final = 0.25207 7.46723e-06 Force max component initial, final = 0.222703 3.24431e-06 Final line search alpha, max atom move = 1 3.24431e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4248 | 5.4248 | 5.4248 | 0.0 | 85.70 Neigh | 0.3111 | 0.3111 | 0.3111 | 0.0 | 4.91 Comm | 0.12848 | 0.12848 | 0.12848 | 0.0 | 2.03 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.02 Other | | 0.4641 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 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 : 1647729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647729 -185.40091 -185.40091 -1.4952634 46.515366 -17.724132 -33.277024 -185.40091 0 1647800 -185.40126 -185.40126 2.3832401 1.2596343 1.8225414 4.0675445 -185.40126 0 1647900 -185.40128 -185.40128 0.62828161 0.28751661 0.39399904 1.2033292 -185.40128 0 1648000 -185.40129 -185.40129 -0.27988723 0.80850667 -0.5589755 -1.0891929 -185.40129 0 1648100 -185.40129 -185.40129 -0.92838346 -0.41751559 -1.3868176 -0.98081721 -185.40129 0 1648200 -185.40129 -185.40129 -0.038797492 -0.06549236 -0.037824062 -0.013076053 -185.40129 0 1648300 -185.40129 -185.40129 -5.5917618e-05 -0.00045051757 0.00063280587 -0.00035004115 -185.40129 0 1648368 -185.40129 -185.40129 -0.00069012328 0.0080492389 -0.0031541458 -0.0069654629 -185.40129 0 Loop time of 9.01486 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.40091159 -185.401293139 -185.401293139 Force two-norm initial, final = 0.252502 4.63733e-05 Force max component initial, final = 0.194079 3.35741e-05 Final line search alpha, max atom move = 1 3.35741e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2801 | 7.2801 | 7.2801 | 0.0 | 80.76 Neigh | 0.85716 | 0.85716 | 0.85716 | 0.0 | 9.51 Comm | 0.16895 | 0.16895 | 0.16895 | 0.0 | 1.87 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.02 Other | | 0.7071 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 210 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648368 -185.43403 -185.43403 -15.455184 36.518135 -24.455027 -58.428661 -185.43403 0 1648400 -185.43455 -185.43455 -2.5510971 -2.4633562 -2.3398051 -2.85013 -185.43455 0 1648500 -185.43461 -185.43461 0.65108045 1.2595457 0.88295993 -0.18926426 -185.43461 0 1648600 -185.43461 -185.43461 0.15382774 0.16294197 0.055717012 0.24282424 -185.43461 0 1648700 -185.43461 -185.43461 0.030239476 -0.016740281 0.0024896253 0.10496908 -185.43461 0 1648800 -185.43461 -185.43461 0.0077529885 0.0040814564 0.016042119 0.0031353899 -185.43461 0 1648900 -185.43461 -185.43461 1.4254529e-05 -1.2137047e-05 8.0930528e-05 -2.6029895e-05 -185.43461 0 1648902 -185.43461 -185.43461 0.0011775784 0.0011742619 0.00072887414 0.0016295991 -185.43461 0 Loop time of 7.31409 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.434031548 -185.434612457 -185.434612457 Force two-norm initial, final = 0.308521 8.92535e-06 Force max component initial, final = 0.243767 6.79925e-06 Final line search alpha, max atom move = 1 6.79925e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8668 | 5.8668 | 5.8668 | 0.0 | 80.21 Neigh | 0.6084 | 0.6084 | 0.6084 | 0.0 | 8.32 Comm | 0.2482 | 0.2482 | 0.2482 | 0.0 | 3.39 Output | 0.016593 | 0.016593 | 0.016593 | 0.0 | 0.23 Modify | 0.021547 | 0.021547 | 0.021547 | 0.0 | 0.29 Other | | 0.5526 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 128 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 : 1648902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648902 -185.46986 -185.46986 -6.0507659 55.378862 -25.966285 -47.564874 -185.46986 0 1649000 -185.47043 -185.47043 2.5423649 3.4407146 -0.84530143 5.0316815 -185.47043 0 1649100 -185.47044 -185.47044 0.46563152 0.72591234 0.94963841 -0.27865619 -185.47044 0 1649200 -185.47045 -185.47045 -0.023702161 -0.034708975 -0.04262416 0.0062266528 -185.47045 0 1649300 -185.47045 -185.47045 0.0018288388 -0.0092992872 0.0094037121 0.0053820915 -185.47045 0 1649400 -185.47045 -185.47045 4.4639414e-05 0.00012290405 0.00012911421 -0.00011810002 -185.47045 0 1649500 -185.47045 -185.47045 2.0178022e-06 -2.2754291e-05 -1.043403e-06 2.9851101e-05 -185.47045 0 1649600 -185.47045 -185.47045 1.2247579e-07 1.2081739e-07 8.6955585e-08 1.596544e-07 -185.47045 0 1649631 -185.47045 -185.47045 4.3888841e-08 6.4350915e-07 -1.6555524e-06 1.1437098e-06 -185.47045 0 Loop time of 9.97566 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 = -185.469862414 -185.470447353 -185.470447353 Force two-norm initial, final = 0.326742 8.8275e-09 Force max component initial, final = 0.231009 6.90687e-09 Final line search alpha, max atom move = 1 6.90687e-09 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8758 | 7.8758 | 7.8758 | 0.0 | 78.95 Neigh | 1.1025 | 1.1025 | 1.1025 | 0.0 | 11.05 Comm | 0.30152 | 0.30152 | 0.30152 | 0.0 | 3.02 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.01 Other | | 0.6941 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 178 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649631 -185.50491 -185.50491 -11.696948 54.423597 -28.982069 -60.532372 -185.50491 0 1649700 -185.5056 -185.5056 0.86291786 3.3809426 3.3345264 -4.1267154 -185.5056 0 1649800 -185.50564 -185.50564 -1.3730506 -0.39550564 -0.46762369 -3.2560224 -185.50564 0 1649900 -185.50566 -185.50566 -1.1087516 -0.11774608 -0.1583349 -3.0501738 -185.50566 0 1650000 -185.50566 -185.50566 0.13313795 -0.017572817 0.24905661 0.16793008 -185.50566 0 1650100 -185.50566 -185.50566 0.15614928 0.24910102 -0.020502526 0.23984934 -185.50566 0 1650200 -185.50566 -185.50566 0.04772554 0.00433902 0.1052447 0.0335929 -185.50566 0 1650300 -185.50566 -185.50566 0.038689285 0.078589106 0.004237507 0.033241241 -185.50566 0 1650400 -185.50566 -185.50566 -0.0048069716 0.059791717 -0.070472639 -0.003739993 -185.50566 0 1650500 -185.50566 -185.50566 -0.0019244871 0.0009957674 -0.0011264523 -0.0056427765 -185.50566 0 1650600 -185.50566 -185.50566 1.1636377e-06 8.7423277e-06 2.1568301e-06 -7.4082447e-06 -185.50566 0 1650700 -185.50566 -185.50566 -2.6193975e-08 5.1367701e-06 -1.7060773e-05 1.1845421e-05 -185.50566 0 1650800 -185.50566 -185.50566 -5.0181503e-08 6.3627328e-08 -1.1400204e-07 -1.001698e-07 -185.50566 0 1650874 -185.50566 -185.50566 -8.8355671e-08 -1.0345936e-07 -7.9075787e-08 -8.2531871e-08 -185.50566 0 Loop time of 18.2098 on 1 procs for 1243 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.504911634 -185.50566397 -185.50566397 Force two-norm initial, final = 0.363658 6.44372e-10 Force max component initial, final = 0.252491 4.31329e-10 Final line search alpha, max atom move = 1 4.31329e-10 Iterations, force evaluations = 1243 2485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.268 | 14.268 | 14.268 | 0.0 | 78.36 Neigh | 2.383 | 2.383 | 2.383 | 0.0 | 13.09 Comm | 0.59273 | 0.59273 | 0.59273 | 0.0 | 3.25 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.022964 | 0.022964 | 0.022964 | 0.0 | 0.13 Other | | 0.9423 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 541 Dangerous builds = 492 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650874 -185.53607 -185.53607 -10.121502 54.129799 -30.903549 -53.590757 -185.53607 0 1650900 -185.53657 -185.53657 12.155119 20.419195 9.0666663 6.9794949 -185.53657 0 1651000 -185.53667 -185.53667 1.2243234 0.90107132 1.5651768 1.2067221 -185.53667 0 1651100 -185.53668 -185.53668 0.016326642 0.21829181 0.15572182 -0.32503371 -185.53668 0 1651200 -185.53668 -185.53668 -0.052863964 0.024779338 0.0096805155 -0.19305175 -185.53668 0 1651300 -185.53668 -185.53668 -0.13348279 -0.14283593 -0.23206423 -0.02554822 -185.53668 0 1651400 -185.53668 -185.53668 -0.05824815 -0.044301906 -0.067969513 -0.062473032 -185.53668 0 1651500 -185.53668 -185.53668 -0.002989078 0.0035735907 0.0053929385 -0.017933763 -185.53668 0 1651600 -185.53668 -185.53668 -0.0078850835 -0.008274784 -0.0096563149 -0.0057241517 -185.53668 0 1651700 -185.53668 -185.53668 -0.00036018819 0.00046144417 0.00021683603 -0.0017588448 -185.53668 0 1651718 -185.53668 -185.53668 -1.2574337e-06 3.3860204e-05 -4.2562549e-05 4.9300432e-06 -185.53668 0 Loop time of 11.2678 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.536065172 -185.53668392 -185.53668392 Force two-norm initial, final = 0.345544 2.75891e-07 Force max component initial, final = 0.225748 1.77521e-07 Final line search alpha, max atom move = 1 1.77521e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7619 | 9.7619 | 9.7619 | 0.0 | 86.63 Neigh | 0.49457 | 0.49457 | 0.49457 | 0.0 | 4.39 Comm | 0.32116 | 0.32116 | 0.32116 | 0.0 | 2.85 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.02 Other | | 0.6881 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22529 ave 22529 max 22529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22529 Ave neighs/atom = 194.216 Neighbor list builds = 134 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 : 1651718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651718 -185.55945 -185.55945 -13.50688 47.046096 -33.180847 -54.38589 -185.55945 0 1651800 -185.55986 -185.55986 0.22699624 -0.17382859 -0.10934839 0.96416571 -185.55986 0 1651900 -185.55987 -185.55987 0.49299163 0.13623626 0.32768316 1.0150555 -185.55987 0 1652000 -185.55987 -185.55987 -0.036131652 0.25106893 -0.37069909 0.011235206 -185.55987 0 1652100 -185.55987 -185.55987 -0.075888933 -0.11542299 -0.055398026 -0.056845779 -185.55987 0 1652200 -185.55987 -185.55987 0.0022671331 0.0024433999 0.0025492364 0.0018087629 -185.55987 0 1652300 -185.55987 -185.55987 -4.0049184e-07 -2.4789386e-06 3.976308e-07 8.7983225e-07 -185.55987 0 1652325 -185.55987 -185.55987 -5.8526007e-05 -4.9383557e-05 -5.3722804e-05 -7.2471661e-05 -185.55987 0 Loop time of 8.2087 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 = -185.559445839 -185.559872667 -185.559872667 Force two-norm initial, final = 0.332021 4.29301e-07 Force max component initial, final = 0.226783 3.0223e-07 Final line search alpha, max atom move = 1 3.0223e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9403 | 6.9403 | 6.9403 | 0.0 | 84.55 Neigh | 0.4807 | 0.4807 | 0.4807 | 0.0 | 5.86 Comm | 0.22233 | 0.22233 | 0.22233 | 0.0 | 2.71 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.02 Other | | 0.5639 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 116 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 : 1652325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652325 -185.57152 -185.57152 -3.644308 41.434042 -30.854657 -21.512309 -185.57152 0 1652400 -185.57164 -185.57164 1.4252836 -0.53695776 1.1694416 3.6433671 -185.57164 0 1652500 -185.57164 -185.57164 0.47843873 0.37980123 0.54167158 0.5138434 -185.57164 0 1652600 -185.57164 -185.57164 -0.15386169 -0.095518464 -0.098867456 -0.26719916 -185.57164 0 1652700 -185.57164 -185.57164 -0.089102087 -0.069193701 -0.043664934 -0.15444763 -185.57164 0 1652800 -185.57164 -185.57164 -0.17165813 -0.18528032 -0.23057061 -0.099123466 -185.57164 0 1652900 -185.57164 -185.57164 -0.0052889393 -0.0085036337 -0.029320604 0.021957419 -185.57164 0 1653000 -185.57164 -185.57164 0.006894357 0.00051828052 0.0075953015 0.012569489 -185.57164 0 1653100 -185.57164 -185.57164 -0.0012605729 -0.003910591 -0.00056715002 0.00069602245 -185.57164 0 1653200 -185.57164 -185.57164 -1.7520558e-06 1.5156758e-05 1.0251261e-05 -3.0664186e-05 -185.57164 0 1653222 -185.57164 -185.57164 1.332912e-08 -1.6154907e-08 6.0240507e-08 -4.0982401e-09 -185.57164 0 Loop time of 11.5764 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.571517471 -185.571642265 -185.571642265 Force two-norm initial, final = 0.23402 1.52134e-09 Force max component initial, final = 0.172755 3.69307e-10 Final line search alpha, max atom move = 0.5 1.84653e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.216 | 10.216 | 10.216 | 0.0 | 88.25 Neigh | 0.2628 | 0.2628 | 0.2628 | 0.0 | 2.27 Comm | 0.3673 | 0.3673 | 0.3673 | 0.0 | 3.17 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.022264 | 0.022264 | 0.022264 | 0.0 | 0.19 Other | | 0.7079 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 56 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 : 1653222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653222 -185.56938 -185.56938 -9.2056155 23.617406 -38.794625 -12.439627 -185.56938 0 1653300 -185.56944 -185.56944 2.3733569 2.583346 1.4334013 3.1033234 -185.56944 0 1653400 -185.56945 -185.56945 0.042916011 0.15424001 0.25640628 -0.28189825 -185.56945 0 1653500 -185.56945 -185.56945 -0.11725249 -0.23804901 -0.22827239 0.11456394 -185.56945 0 1653600 -185.56945 -185.56945 -0.0054364317 0.031356854 -0.045963975 -0.001702174 -185.56945 0 1653700 -185.56945 -185.56945 0.010783002 0.057601388 -0.007447447 -0.017804935 -185.56945 0 1653800 -185.56945 -185.56945 0.0064299154 -0.038476566 -0.02649482 0.084261132 -185.56945 0 1653900 -185.56945 -185.56945 0.0083674581 -0.090368002 0.04173226 0.073738116 -185.56945 0 1654000 -185.56945 -185.56945 0.030330501 0.014358426 0.016638458 0.05999462 -185.56945 0 1654100 -185.56945 -185.56945 0.0040951478 0.0013697833 -0.006671349 0.017587009 -185.56945 0 1654146 -185.56945 -185.56945 0.0013304862 0.0011690678 0.0016905736 0.0011318172 -185.56945 0 Loop time of 11.9557 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 = -185.569382042 -185.569450272 -185.569450272 Force two-norm initial, final = 0.196489 1.96481e-05 Force max component initial, final = 0.161745 7.04944e-06 Final line search alpha, max atom move = 1 7.04944e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.595 | 10.595 | 10.595 | 0.0 | 88.62 Neigh | 0.26159 | 0.26159 | 0.26159 | 0.0 | 2.19 Comm | 0.32843 | 0.32843 | 0.32843 | 0.0 | 2.75 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.02 Other | | 0.7683 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 1654146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654146 -185.55161 -185.55161 10.127192 21.410385 -21.732798 30.703989 -185.55161 0 1654200 -185.55178 -185.55178 2.1511958 4.8961856 -1.4135758 2.9709777 -185.55178 0 1654300 -185.5518 -185.5518 0.23238846 0.23499375 0.28276341 0.17940824 -185.5518 0 1654400 -185.5518 -185.5518 0.18040767 -0.14086961 0.020375552 0.66171708 -185.5518 0 1654500 -185.5518 -185.5518 -0.0035862045 -0.003630763 -0.0032362938 -0.0038915567 -185.5518 0 1654600 -185.5518 -185.5518 6.7513624e-05 -0.00059759294 0.00088855547 -8.8421665e-05 -185.5518 0 1654700 -185.5518 -185.5518 -1.3109189e-05 -0.00034978147 -0.00035791633 0.00066837023 -185.5518 0 1654730 -185.5518 -185.5518 6.2380392e-06 -2.3194598e-05 1.8642121e-06 4.0044504e-05 -185.5518 0 Loop time of 7.81694 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.551614017 -185.551799862 -185.551799862 Force two-norm initial, final = 0.18233 2.18355e-07 Force max component initial, final = 0.128003 1.66938e-07 Final line search alpha, max atom move = 1 1.66938e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6763 | 6.6763 | 6.6763 | 0.0 | 85.41 Neigh | 0.30331 | 0.30331 | 0.30331 | 0.0 | 3.88 Comm | 0.19514 | 0.19514 | 0.19514 | 0.0 | 2.50 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.02 Other | | 0.6407 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 1654730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654730 -185.51831 -185.51831 17.337432 -0.26619497 -18.726222 71.004714 -185.51831 0 1654800 -185.51898 -185.51898 -3.7666706 -5.7150826 -5.0260006 -0.55892845 -185.51898 0 1654900 -185.51901 -185.51901 -0.42806545 -0.30862145 -0.55156874 -0.42400615 -185.51901 0 1655000 -185.51902 -185.51902 -0.18665501 0.51840634 0.48648993 -1.5648613 -185.51902 0 1655100 -185.51902 -185.51902 -0.14893451 -0.01369046 -0.29103412 -0.14207896 -185.51902 0 1655200 -185.51902 -185.51902 -0.0010940602 -0.0019577144 0.0003828995 -0.0017073657 -185.51902 0 1655300 -185.51902 -185.51902 -0.0022026909 -0.0036271176 -0.0024855056 -0.00049544949 -185.51902 0 1655400 -185.51902 -185.51902 -2.9548753e-05 -0.00019424807 -0.00018551183 0.00029111364 -185.51902 0 1655453 -185.51902 -185.51902 -3.9684917e-07 -5.7537921e-07 -8.0342436e-07 1.8825607e-07 -185.51902 0 Loop time of 9.59422 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.518311318 -185.519017626 -185.519017626 Force two-norm initial, final = 0.310003 7.3084e-08 Force max component initial, final = 0.296039 1.71942e-08 Final line search alpha, max atom move = 0.5 8.59708e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0739 | 8.0739 | 8.0739 | 0.0 | 84.15 Neigh | 0.58924 | 0.58924 | 0.58924 | 0.0 | 6.14 Comm | 0.35862 | 0.35862 | 0.35862 | 0.0 | 3.74 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.02 Other | | 0.5708 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 1655453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655453 -185.47159 -185.47159 18.001465 -16.552319 -11.737347 82.294062 -185.47159 0 1655500 -185.47272 -185.47272 -8.3523303 1.5454278 -6.2651539 -20.337265 -185.47272 0 1655600 -185.47283 -185.47283 2.4168559 1.4564719 -0.86919799 6.6632938 -185.47283 0 1655700 -185.47284 -185.47284 0.25237955 1.1327812 -0.054584054 -0.32105849 -185.47284 0 1655800 -185.47284 -185.47284 0.24305266 0.17299629 0.60626644 -0.050104746 -185.47284 0 1655900 -185.47284 -185.47284 -0.012208546 -0.068933344 0.0066774965 0.025630208 -185.47284 0 1656000 -185.47284 -185.47284 0.0069612336 0.037598263 0.0064968616 -0.023211424 -185.47284 0 1656100 -185.47284 -185.47284 0.0012898574 0.0095504918 0.020677418 -0.026358338 -185.47284 0 1656200 -185.47284 -185.47284 -0.00014924145 -0.003119745 -0.0027609343 0.0054329549 -185.47284 0 1656266 -185.47284 -185.47284 -6.7779309e-05 -6.3868928e-05 -6.0509708e-05 -7.8959291e-05 -185.47284 0 Loop time of 10.9823 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.471593791 -185.472837916 -185.472837916 Force two-norm initial, final = 0.359747 5.05755e-07 Force max component initial, final = 0.34316 3.29207e-07 Final line search alpha, max atom move = 1 3.29207e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0602 | 9.0602 | 9.0602 | 0.0 | 82.50 Neigh | 0.79725 | 0.79725 | 0.79725 | 0.0 | 7.26 Comm | 0.22349 | 0.22349 | 0.22349 | 0.0 | 2.03 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.02 Other | | 0.8994 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 162 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 : 1656266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656266 -185.41502 -185.41502 23.561119 -23.814185 -10.709131 105.20667 -185.41502 0 1656300 -185.41661 -185.41661 1.4672018 2.8511827 -5.7492192 7.299642 -185.41661 0 1656400 -185.41672 -185.41672 0.39061502 1.2399493 1.1500229 -1.2181271 -185.41672 0 1656500 -185.41676 -185.41676 -0.60942022 0.72936852 0.85509681 -3.412726 -185.41676 0 1656600 -185.41676 -185.41676 0.045571151 0.091263138 0.11069869 -0.065248378 -185.41676 0 1656700 -185.41676 -185.41676 -0.063839495 -0.0064708339 0.036539007 -0.22158666 -185.41676 0 1656800 -185.41676 -185.41676 -0.022118128 -0.031967058 0.015112219 -0.049499544 -185.41676 0 1656900 -185.41676 -185.41676 -0.012221901 -0.0085364263 -0.017793893 -0.010335385 -185.41676 0 1657000 -185.41676 -185.41676 0.030701127 0.016000118 0.044215131 0.03188813 -185.41676 0 1657100 -185.41676 -185.41676 0.00022017107 0.00073068787 -0.00051111843 0.00044094378 -185.41676 0 1657200 -185.41676 -185.41676 -9.4592401e-06 6.6410694e-06 -2.1895003e-05 -1.3123787e-05 -185.41676 0 1657269 -185.41676 -185.41676 9.1440272e-07 1.6094109e-06 2.8724378e-06 -1.7386406e-06 -185.41676 0 Loop time of 13.8614 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.415017074 -185.416759296 -185.416759296 Force two-norm initial, final = 0.459607 1.55668e-08 Force max component initial, final = 0.438804 1.19832e-08 Final line search alpha, max atom move = 1 1.19832e-08 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.429 | 11.429 | 11.429 | 0.0 | 82.46 Neigh | 1.221 | 1.221 | 1.221 | 0.0 | 8.81 Comm | 0.42783 | 0.42783 | 0.42783 | 0.0 | 3.09 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.02241 | 0.02241 | 0.02241 | 0.0 | 0.16 Other | | 0.7603 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 264 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657269 -185.35219 -185.35219 25.984543 -33.896557 -6.6578024 118.50799 -185.35219 0 1657300 -185.35417 -185.35417 13.232566 30.998129 11.263172 -2.5636022 -185.35417 0 1657400 -185.35432 -185.35432 0.91658939 -4.6891402 1.5484543 5.8904541 -185.35432 0 1657500 -185.35436 -185.35436 0.15952207 0.68055033 0.13769221 -0.33967634 -185.35436 0 1657600 -185.35438 -185.35438 0.24649928 -0.38417519 -0.88194473 2.0056178 -185.35438 0 1657700 -185.35438 -185.35438 0.088607734 -0.00091219272 0.054439448 0.21229595 -185.35438 0 1657800 -185.35438 -185.35438 0.12017633 0.18085913 0.26573005 -0.08606018 -185.35438 0 1657900 -185.35438 -185.35438 0.02776677 0.035629294 0.042851868 0.0048191474 -185.35438 0 1657965 -185.35438 -185.35438 0.00031189353 6.8016215e-05 2.7659588e-05 0.0008400048 -185.35438 0 Loop time of 10.2787 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 = -185.352194958 -185.354383958 -185.354383958 Force two-norm initial, final = 0.523187 3.70316e-06 Force max component initial, final = 0.494388 3.50363e-06 Final line search alpha, max atom move = 1 3.50363e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9752 | 7.9752 | 7.9752 | 0.0 | 77.59 Neigh | 1.3702 | 1.3702 | 1.3702 | 0.0 | 13.33 Comm | 0.35036 | 0.35036 | 0.35036 | 0.0 | 3.41 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.01 Other | | 0.5813 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 320 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657965 -185.28718 -185.28718 23.083846 -45.873742 -5.2618101 120.38709 -185.28718 0 1658000 -185.28924 -185.28924 2.126684 -7.3678675 15.769036 -2.0211167 -185.28924 0 1658100 -185.28946 -185.28946 -5.9396357 -3.9172792 -8.4822222 -5.4194059 -185.28946 0 1658200 -185.28951 -185.28951 3.2938677 5.1274859 5.29965 -0.54553292 -185.28951 0 1658300 -185.28952 -185.28952 0.079995669 0.06956615 0.11770423 0.052716629 -185.28952 0 1658400 -185.28952 -185.28952 -0.0016055444 -0.0036230339 -0.0044842451 0.0032906458 -185.28952 0 1658500 -185.28952 -185.28952 -0.0010812574 -0.0012540527 -0.00047955125 -0.0015101681 -185.28952 0 1658600 -185.28952 -185.28952 -6.3863644e-06 3.3918417e-05 6.4177365e-05 -0.00011725488 -185.28952 0 1658700 -185.28952 -185.28952 -2.3767683e-08 4.8595648e-07 -4.8619878e-07 -7.1060743e-08 -185.28952 0 1658703 -185.28952 -185.28952 6.2272899e-08 1.7521117e-07 1.8651392e-07 -1.7490639e-07 -185.28952 0 Loop time of 10.6585 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.287180464 -185.289521129 -185.289521129 Force two-norm initial, final = 0.546439 7.77115e-09 Force max component initial, final = 0.502376 1.73646e-09 Final line search alpha, max atom move = 1 1.73646e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2675 | 8.2675 | 8.2675 | 0.0 | 77.57 Neigh | 1.0991 | 1.0991 | 1.0991 | 0.0 | 10.31 Comm | 0.45687 | 0.45687 | 0.45687 | 0.0 | 4.29 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 0.01 Other | | 0.8332 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 282 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658703 -185.2236 -185.2236 20.818849 -50.900964 -2.7513021 116.10881 -185.2236 0 1658800 -185.22561 -185.22561 -2.3634019 -0.84055447 -0.50865328 -5.7409978 -185.22561 0 1658900 -185.22566 -185.22566 -3.7442824 -2.6432951 -2.921249 -5.668303 -185.22566 0 1659000 -185.22567 -185.22567 -0.31209101 -0.1078726 -0.1616035 -0.66679692 -185.22567 0 1659100 -185.22568 -185.22568 -0.026486222 0.051676414 -0.070270161 -0.060864919 -185.22568 0 1659200 -185.22568 -185.22568 -0.0058396508 0.014213329 0.019173293 -0.050905575 -185.22568 0 1659300 -185.22568 -185.22568 0.032890621 0.038478252 0.028736399 0.031457212 -185.22568 0 1659400 -185.22568 -185.22568 -0.024007505 -0.0077056939 -0.081059986 0.016743166 -185.22568 0 1659500 -185.22568 -185.22568 0.016492418 -0.076140319 0.10890111 0.016716461 -185.22568 0 1659600 -185.22568 -185.22568 -0.00064249318 -0.00027942258 0.00051502729 -0.0021630843 -185.22568 0 1659697 -185.22568 -185.22568 -7.8887614e-05 0.0019184498 -0.0019977468 -0.00015736578 -185.22568 0 Loop time of 14.2913 on 1 procs for 994 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.223599652 -185.225676764 -185.225676764 Force two-norm initial, final = 0.537487 1.17104e-05 Force max component initial, final = 0.484657 8.34004e-06 Final line search alpha, max atom move = 1 8.34004e-06 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.3 | 11.3 | 11.3 | 0.0 | 79.07 Neigh | 1.4869 | 1.4869 | 1.4869 | 0.0 | 10.40 Comm | 0.53696 | 0.53696 | 0.53696 | 0.0 | 3.76 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0021107 | 0.0021107 | 0.0021107 | 0.0 | 0.01 Other | | 0.9651 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 370 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659697 -185.16451 -185.16451 19.199631 -52.366844 -2.8249386 112.79068 -185.16451 0 1659700 -185.16477 -185.16477 -1.8822179 65.046495 -61.357115 -9.3360336 -185.16477 0 1659800 -185.16641 -185.16641 -5.2857566 -8.5748183 -4.6927317 -2.5897197 -185.16641 0 1659900 -185.16648 -185.16648 0.95776288 1.7457029 2.0281861 -0.90060035 -185.16648 0 1660000 -185.16649 -185.16649 0.65909007 0.97819398 0.88236162 0.11671461 -185.16649 0 1660100 -185.16649 -185.16649 -0.22529257 -0.19961801 0.31321108 -0.78947079 -185.16649 0 1660200 -185.16649 -185.16649 -0.41550577 -0.27583608 -0.38231734 -0.58836388 -185.16649 0 1660300 -185.16649 -185.16649 -0.058490566 -0.28491192 -0.15833012 0.26777034 -185.16649 0 1660400 -185.16649 -185.16649 -0.035003799 -0.032246864 -0.010765739 -0.061998795 -185.16649 0 1660500 -185.16649 -185.16649 -0.020255588 -0.013057252 -0.028088758 -0.019620755 -185.16649 0 1660600 -185.16649 -185.16649 -0.00039923855 -0.00025537674 -0.00051570832 -0.00042663059 -185.16649 0 1660700 -185.16649 -185.16649 -0.00033212441 -0.0010654056 -6.487792e-05 0.00013391029 -185.16649 0 1660759 -185.16649 -185.16649 -6.4003388e-09 2.3395891e-07 -2.7342885e-07 2.0268926e-08 -185.16649 0 Loop time of 15.2336 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.164506049 -185.166494821 -185.166494821 Force two-norm initial, final = 0.526639 2.07225e-08 Force max component initial, final = 0.470907 4.66788e-09 Final line search alpha, max atom move = 0.5 2.33394e-09 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.078 | 12.078 | 12.078 | 0.0 | 79.29 Neigh | 1.596 | 1.596 | 1.596 | 0.0 | 10.48 Comm | 0.56089 | 0.56089 | 0.56089 | 0.0 | 3.68 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.038941 | 0.038941 | 0.038941 | 0.0 | 0.26 Other | | 0.9593 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 380 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660759 -185.11286 -185.11286 18.600671 -40.772323 -4.1373914 100.71173 -185.11286 0 1660800 -185.11424 -185.11424 -0.56436981 -3.2621158 -2.2366971 3.8057035 -185.11424 0 1660900 -185.11431 -185.11431 -2.3179251 -1.3917248 -1.4957788 -4.0662718 -185.11431 0 1661000 -185.11434 -185.11434 -1.6623029 -1.0950062 -1.0473158 -2.8445866 -185.11434 0 1661100 -185.11434 -185.11434 0.17914205 0.10784442 0.10059672 0.32898501 -185.11434 0 1661200 -185.11434 -185.11434 -0.0018380314 -0.0023972623 0.024091105 -0.027207937 -185.11434 0 1661300 -185.11434 -185.11434 0.013331298 0.015944699 0.049951835 -0.025902641 -185.11434 0 1661400 -185.11434 -185.11434 -0.00037090691 -0.0029322034 0.0014767277 0.00034275497 -185.11434 0 1661470 -185.11434 -185.11434 2.9762209e-08 -1.5949517e-06 5.3249955e-06 -3.6407572e-06 -185.11434 0 Loop time of 10.5849 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.112857489 -185.114343645 -185.114343645 Force two-norm initial, final = 0.460763 6.92898e-07 Force max component initial, final = 0.420584 1.56863e-07 Final line search alpha, max atom move = 0.5 7.84317e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9858 | 7.9858 | 7.9858 | 0.0 | 75.44 Neigh | 1.3749 | 1.3749 | 1.3749 | 0.0 | 12.99 Comm | 0.53301 | 0.53301 | 0.53301 | 0.0 | 5.04 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.01 Other | | 0.6894 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 350 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661470 -185.06977 -185.06977 13.422047 -45.013896 -0.79937638 86.079413 -185.06977 0 1661500 -185.07068 -185.07068 3.6332244 3.1873056 10.071283 -2.3589151 -185.07068 0 1661600 -185.07079 -185.07079 4.1720187 5.3405903 5.1942353 1.9812306 -185.07079 0 1661700 -185.0708 -185.0708 -0.46628343 -0.79850277 0.087506199 -0.68785372 -185.0708 0 1661800 -185.0708 -185.0708 0.20993888 0.60499988 -0.1365481 0.16136486 -185.0708 0 1661900 -185.0708 -185.0708 0.0010382298 -0.011901668 -0.0066311052 0.021647463 -185.0708 0 1662000 -185.0708 -185.0708 0.00041292107 0.00059965094 0.00039586423 0.00024324803 -185.0708 0 1662100 -185.0708 -185.0708 2.0478738e-07 -5.2344281e-08 -3.0001858e-07 9.66725e-07 -185.0708 0 1662200 -185.0708 -185.0708 2.4538977e-09 2.8451266e-08 2.3418958e-08 -4.450853e-08 -185.0708 0 1662300 -185.0708 -185.0708 3.0914768e-09 2.3222542e-08 -1.6579216e-08 2.631105e-09 -185.0708 0 1662355 -185.0708 -185.0708 7.0031543e-09 -5.1721058e-10 5.3592299e-09 1.6167444e-08 -185.0708 0 Loop time of 11.8128 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 = -185.069771308 -185.07079787 -185.07079787 Force two-norm initial, final = 0.411058 7.15476e-11 Force max component initial, final = 0.359555 6.75222e-11 Final line search alpha, max atom move = 1 6.75222e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.088 | 10.088 | 10.088 | 0.0 | 85.40 Neigh | 0.66339 | 0.66339 | 0.66339 | 0.0 | 5.62 Comm | 0.35631 | 0.35631 | 0.35631 | 0.0 | 3.02 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0018184 | 0.0018184 | 0.0018184 | 0.0 | 0.02 Other | | 0.7025 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 143 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 : 1662355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662355 -185.0362 -185.0362 9.9880109 -35.781536 3.2073853 62.538184 -185.0362 0 1662400 -185.03676 -185.03676 -2.9118845 -1.657039 -2.1386957 -4.9399188 -185.03676 0 1662500 -185.0368 -185.0368 3.1952063 2.1590019 4.0574196 3.3691975 -185.0368 0 1662600 -185.0368 -185.0368 -0.14444601 -0.23390936 -0.34167145 0.14224277 -185.0368 0 1662700 -185.0368 -185.0368 0.19594983 0.025359183 0.19481177 0.36767853 -185.0368 0 1662800 -185.0368 -185.0368 0.023908571 0.056623719 0.19312805 -0.17802605 -185.0368 0 1662900 -185.0368 -185.0368 -0.10263409 -0.075013714 -0.07026328 -0.16262528 -185.0368 0 1663000 -185.0368 -185.0368 -0.026109742 -0.044166626 -0.051999327 0.017836726 -185.0368 0 1663100 -185.0368 -185.0368 0.00051048109 0.02330481 -0.040054621 0.018281254 -185.0368 0 1663141 -185.0368 -185.0368 -0.0017501978 -0.0022010908 -0.0012237212 -0.0018257814 -185.0368 0 Loop time of 10.4245 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 = -185.036203826 -185.036799895 -185.036799895 Force two-norm initial, final = 0.305573 1.49171e-05 Force max component initial, final = 0.261262 9.19793e-06 Final line search alpha, max atom move = 1 9.19793e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8166 | 8.8166 | 8.8166 | 0.0 | 84.58 Neigh | 0.59316 | 0.59316 | 0.59316 | 0.0 | 5.69 Comm | 0.27618 | 0.27618 | 0.27618 | 0.0 | 2.65 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.042377 | 0.042377 | 0.042377 | 0.0 | 0.41 Other | | 0.6959 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663141 -185.01289 -185.01289 8.3194742 -24.96892 0.39598875 49.531354 -185.01289 0 1663200 -185.0132 -185.0132 0.41195074 -1.2751531 1.1113103 1.399695 -185.0132 0 1663300 -185.01321 -185.01321 -0.31269745 0.24413272 -0.075998047 -1.106227 -185.01321 0 1663400 -185.01321 -185.01321 -0.013427202 0.046224672 -0.0015097185 -0.084996559 -185.01321 0 1663500 -185.01321 -185.01321 0.024246872 0.033034091 0.021020112 0.018686413 -185.01321 0 1663600 -185.01321 -185.01321 0.0039714839 0.0067338342 0.0018419225 0.003338695 -185.01321 0 1663700 -185.01321 -185.01321 0.0001607481 -0.00051423687 0.00015122307 0.00084525812 -185.01321 0 1663790 -185.01321 -185.01321 2.4654969e-05 0.00022639964 -0.00026484379 0.00011240905 -185.01321 0 Loop time of 8.39367 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.012889695 -185.013212621 -185.013212621 Force two-norm initial, final = 0.234499 1.56957e-06 Force max component initial, final = 0.206948 1.10661e-06 Final line search alpha, max atom move = 1 1.10661e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3901 | 7.3901 | 7.3901 | 0.0 | 88.04 Neigh | 0.27947 | 0.27947 | 0.27947 | 0.0 | 3.33 Comm | 0.13815 | 0.13815 | 0.13815 | 0.0 | 1.65 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.02 Other | | 0.5845 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 1663790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663790 -185.00056 -185.00056 8.4265272 -4.7239476 0.63761647 29.365913 -185.00056 0 1663800 -185.00064 -185.00064 5.5585995 8.7005703 0.23204368 7.7431846 -185.00064 0 1663900 -185.00067 -185.00067 0.017442414 0.055649258 0.014733295 -0.01805531 -185.00067 0 1664000 -185.00068 -185.00068 -0.039560929 -0.28519331 -0.081350183 0.24786071 -185.00068 0 1664100 -185.00068 -185.00068 -0.19166338 -0.30931595 -0.40562205 0.13994786 -185.00068 0 1664200 -185.00068 -185.00068 -0.05617965 0.046826618 -0.093633543 -0.12173203 -185.00068 0 1664300 -185.00068 -185.00068 -0.0096474878 -0.0050664815 -0.012474171 -0.011401811 -185.00068 0 1664400 -185.00068 -185.00068 8.5742152e-05 0.00010671926 0.00026031787 -0.00010981067 -185.00068 0 1664500 -185.00068 -185.00068 -1.7839634e-05 -1.7560076e-05 -1.7361442e-05 -1.8597384e-05 -185.00068 0 1664600 -185.00068 -185.00068 -1.4147962e-08 -2.5228268e-08 -2.080209e-08 3.5864707e-09 -185.00068 0 1664700 -185.00068 -185.00068 -2.7513281e-09 -6.3269943e-09 3.2652049e-09 -5.192195e-09 -185.00068 0 1664800 -185.00068 -185.00068 -1.3770954e-10 -1.1157325e-09 4.7100068e-10 2.3160322e-10 -185.00068 0 1664861 -185.00068 -185.00068 -6.2246101e-11 -8.9978441e-11 -1.8667828e-11 -7.8092035e-11 -185.00068 0 Loop time of 13.6592 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.000561341 -185.000676932 -185.000676932 Force two-norm initial, final = 0.126031 1.87244e-12 Force max component initial, final = 0.122706 4.23869e-13 Final line search alpha, max atom move = 1 4.23869e-13 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.143 | 12.143 | 12.143 | 0.0 | 88.90 Neigh | 0.27028 | 0.27028 | 0.27028 | 0.0 | 1.98 Comm | 0.29844 | 0.29844 | 0.29844 | 0.0 | 2.18 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 0.02 Other | | 0.9454 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664861 -184.99929 -184.99929 2.4651672 -6.9706691 7.2715378 7.0946327 -184.99929 0 1664900 -184.9993 -184.9993 0.092218675 0.016649937 0.17096922 0.08903687 -184.9993 0 1665000 -184.9993 -184.9993 0.0017634684 0.0019340483 0.0013448256 0.0020115313 -184.9993 0 1665100 -184.9993 -184.9993 -5.564428e-07 -1.7659481e-05 -1.4353344e-05 3.0343497e-05 -184.9993 0 1665200 -184.9993 -184.9993 -7.9950588e-07 -6.5154982e-07 -7.1365393e-07 -1.0333139e-06 -184.9993 0 1665270 -184.9993 -184.9993 2.3547912e-07 2.3720248e-07 2.292419e-07 2.3999298e-07 -184.9993 0 Loop time of 5.13452 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.999294964 -184.999301891 -184.999301891 Force two-norm initial, final = 0.0516845 1.91308e-09 Force max component initial, final = 0.0303868 1.0029e-09 Final line search alpha, max atom move = 1 1.0029e-09 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6971 | 4.6971 | 4.6971 | 0.0 | 91.48 Neigh | 0.0045457 | 0.0045457 | 0.0045457 | 0.0 | 0.09 Comm | 0.13931 | 0.13931 | 0.13931 | 0.0 | 2.71 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.02 Other | | 0.2925 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665270 -185.00923 -185.00923 4.534112 17.13677 4.7775377 -8.3119714 -185.00923 0 1665300 -185.00927 -185.00927 -0.1051461 -0.087486391 -0.071138445 -0.15681346 -185.00927 0 1665400 -185.00927 -185.00927 -0.27870187 -0.39917384 -0.066862021 -0.37006973 -185.00927 0 1665500 -185.00927 -185.00927 0.1456221 0.16354025 0.22603716 0.04728889 -185.00927 0 1665600 -185.00927 -185.00927 -0.019046082 -0.018097377 0.0018051829 -0.040846052 -185.00927 0 1665700 -185.00927 -185.00927 -0.0013164504 0.0044729482 -0.0083863676 -3.5931696e-05 -185.00927 0 1665775 -185.00927 -185.00927 2.9817216e-05 5.4729497e-05 -8.8976071e-05 0.00012369822 -185.00927 0 Loop time of 6.38313 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.00922841 -185.009268415 -185.009268415 Force two-norm initial, final = 0.0832312 7.20903e-07 Force max component initial, final = 0.0716141 5.16952e-07 Final line search alpha, max atom move = 1 5.16952e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.856 | 5.856 | 5.856 | 0.0 | 91.74 Neigh | 0.07407 | 0.07407 | 0.07407 | 0.0 | 1.16 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 1.57 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.02 Other | | 0.3516 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 17 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 : 1665775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665775 -185.03033 -185.03033 8.6369676 34.392983 11.342763 -19.824844 -185.03033 0 1665800 -185.03046 -185.03046 -0.21634323 0.25557701 -0.46866579 -0.43594091 -185.03046 0 1665900 -185.03047 -185.03047 0.13754122 -0.21835132 0.23054029 0.40043468 -185.03047 0 1666000 -185.03047 -185.03047 -0.0095372141 0.42700713 -0.42625596 -0.029362813 -185.03047 0 1666100 -185.03047 -185.03047 0.072053738 0.18464872 -0.11603727 0.14754977 -185.03047 0 1666200 -185.03047 -185.03047 0.0051771774 0.00057949615 -0.0052111036 0.02016314 -185.03047 0 1666300 -185.03047 -185.03047 -0.00021142656 0.016331176 -0.016729269 -0.00023618693 -185.03047 0 1666379 -185.03047 -185.03047 -6.8587023e-05 -0.00021631787 9.1287223e-05 -8.0730418e-05 -185.03047 0 Loop time of 7.65055 on 1 procs for 604 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 = -185.030325436 -185.03046896 -185.03046896 Force two-norm initial, final = 0.174571 2.27571e-06 Force max component initial, final = 0.143727 9.03908e-07 Final line search alpha, max atom move = 1 9.03908e-07 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.938 | 6.938 | 6.938 | 0.0 | 90.69 Neigh | 0.17063 | 0.17063 | 0.17063 | 0.0 | 2.23 Comm | 0.15449 | 0.15449 | 0.15449 | 0.0 | 2.02 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.02 Other | | 0.386 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 26 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 : 1666379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666379 -185.06168 -185.06168 -5.0813325 32.662781 1.9802443 -49.887023 -185.06168 0 1666400 -185.06212 -185.06212 0.96225811 -1.0177646 2.2011395 1.7033995 -185.06212 0 1666500 -185.06222 -185.06222 -1.1165644 -2.3600464 -1.0197425 0.030095744 -185.06222 0 1666600 -185.06223 -185.06223 -0.61245382 0.011176483 -0.96423549 -0.88430246 -185.06223 0 1666700 -185.06223 -185.06223 -0.20647745 -0.27189091 0.0012221734 -0.34876363 -185.06223 0 1666800 -185.06223 -185.06223 -0.0066010682 -0.0028822104 -0.0073197756 -0.0096012185 -185.06223 0 1666900 -185.06223 -185.06223 -0.0034781243 -0.01541196 0.016217029 -0.011239442 -185.06223 0 1667000 -185.06223 -185.06223 -0.0080641923 0.0041434988 -0.011409459 -0.016926617 -185.06223 0 1667100 -185.06223 -185.06223 0.034635446 0.00094087068 0.080468347 0.02249712 -185.06223 0 1667200 -185.06223 -185.06223 4.5516669e-05 8.7004274e-05 6.589946e-05 -1.6353726e-05 -185.06223 0 1667214 -185.06223 -185.06223 4.5086119e-06 1.7480967e-05 -5.2272867e-05 4.8317736e-05 -185.06223 0 Loop time of 10.926 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.061676434 -185.062233958 -185.062233958 Force two-norm initial, final = 0.253373 5.21153e-07 Force max component initial, final = 0.208487 2.18439e-07 Final line search alpha, max atom move = 1 2.18439e-07 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6003 | 9.6003 | 9.6003 | 0.0 | 87.87 Neigh | 0.24119 | 0.24119 | 0.24119 | 0.0 | 2.21 Comm | 0.31462 | 0.31462 | 0.31462 | 0.0 | 2.88 Output | 0.016632 | 0.016632 | 0.016632 | 0.0 | 0.15 Modify | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.02 Other | | 0.7515 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667214 -185.10269 -185.10269 -18.392481 32.430391 -9.2272756 -78.380558 -185.10269 0 1667300 -185.1036 -185.1036 -4.4665675 -4.1727793 -3.7672038 -5.4597194 -185.1036 0 1667400 -185.10363 -185.10363 -0.19816626 -0.10059616 -0.28936148 -0.20454115 -185.10363 0 1667500 -185.10363 -185.10363 -0.023763656 0.063283577 -0.027812956 -0.10676159 -185.10363 0 1667600 -185.10363 -185.10363 -0.073458834 -0.14500565 -0.020582561 -0.05478829 -185.10363 0 1667700 -185.10363 -185.10363 -0.098366721 -0.11039324 -0.061899055 -0.12280786 -185.10363 0 1667800 -185.10363 -185.10363 -0.026903344 -0.080477781 -0.0012529307 0.0010206806 -185.10363 0 1667900 -185.10363 -185.10363 -0.024837642 -0.021523749 -0.022609067 -0.030380109 -185.10363 0 1668000 -185.10363 -185.10363 -0.00027308051 -1.7251345e-05 -0.00016281309 -0.00063917709 -185.10363 0 1668100 -185.10363 -185.10363 -1.223489e-06 -9.654204e-07 -1.4773045e-06 -1.227742e-06 -185.10363 0 1668200 -185.10363 -185.10363 -4.2835965e-08 -5.5941219e-08 8.7012537e-09 -8.1267931e-08 -185.10363 0 1668255 -185.10363 -185.10363 5.6536258e-09 7.1508927e-09 -4.5507145e-09 1.4360699e-08 -185.10363 0 Loop time of 13.6662 on 1 procs for 1041 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 = -185.102689615 -185.1036309 -185.1036309 Force two-norm initial, final = 0.361526 8.89269e-11 Force max component initial, final = 0.327525 6.00123e-11 Final line search alpha, max atom move = 1 6.00123e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.778 | 11.778 | 11.778 | 0.0 | 86.19 Neigh | 0.74849 | 0.74849 | 0.74849 | 0.0 | 5.48 Comm | 0.28649 | 0.28649 | 0.28649 | 0.0 | 2.10 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0021379 | 0.0021379 | 0.0021379 | 0.0 | 0.02 Other | | 0.8502 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 146 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 : 1668255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668255 -185.15191 -185.15191 -25.012896 33.504737 -2.5109284 -106.0325 -185.15191 0 1668300 -185.15332 -185.15332 3.7838718 7.5187052 11.165656 -7.3327459 -185.15332 0 1668400 -185.15342 -185.15342 -1.3448902 0.4538539 0.48730384 -4.9758284 -185.15342 0 1668500 -185.15344 -185.15344 -0.14606788 0.27177322 -0.35380109 -0.35617577 -185.15344 0 1668600 -185.15344 -185.15344 0.026103756 -0.04416946 -0.051263242 0.17374397 -185.15344 0 1668700 -185.15344 -185.15344 0.085595315 0.092388046 0.081233619 0.083164281 -185.15344 0 1668800 -185.15344 -185.15344 0.00028998321 -0.022936993 0.016147558 0.0076593842 -185.15344 0 1668900 -185.15344 -185.15344 -0.0064441719 -0.00077658057 -0.016785865 -0.0017700704 -185.15344 0 1668909 -185.15344 -185.15344 -0.00048901019 0.00074229761 -0.0027870459 0.00057771775 -185.15344 0 Loop time of 9.32928 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.151909677 -185.153442317 -185.153442317 Force two-norm initial, final = 0.470377 1.49191e-05 Force max component initial, final = 0.442978 1.16411e-05 Final line search alpha, max atom move = 1 1.16411e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3269 | 7.3269 | 7.3269 | 0.0 | 78.54 Neigh | 1.2469 | 1.2469 | 1.2469 | 0.0 | 13.37 Comm | 0.14282 | 0.14282 | 0.14282 | 0.0 | 1.53 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.23 Other | | 0.5906 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 240 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668909 -185.20845 -185.20845 -23.187258 40.203793 -1.3081362 -108.45743 -185.20845 0 1669000 -185.21016 -185.21016 1.5982803 -6.0498274 2.0149635 8.8297048 -185.21016 0 1669100 -185.21022 -185.21022 -1.4020224 -1.0565519 -0.59075794 -2.5587572 -185.21022 0 1669200 -185.21024 -185.21024 -0.58242818 -0.011056388 -0.57879947 -1.1574287 -185.21024 0 1669300 -185.21024 -185.21024 -0.0044793161 0.046914317 -0.042802907 -0.017549358 -185.21024 0 1669400 -185.21024 -185.21024 0.11075724 0.15176507 0.074404294 0.10610236 -185.21024 0 1669500 -185.21024 -185.21024 -0.0092124018 4.4212658e-05 0.010529469 -0.038210887 -185.21024 0 1669600 -185.21024 -185.21024 -0.044997827 -0.051551803 -0.043130046 -0.040311633 -185.21024 0 1669700 -185.21024 -185.21024 -0.00020834745 -0.0011686996 -0.00056902804 0.0011126853 -185.21024 0 1669800 -185.21024 -185.21024 -0.00019950502 -0.00028504018 -0.00012910184 -0.00018437305 -185.21024 0 1669900 -185.21024 -185.21024 3.7688886e-06 7.4351888e-06 6.1219719e-06 -2.250495e-06 -185.21024 0 1669995 -185.21024 -185.21024 -2.2215455e-06 -6.2645286e-06 -3.4210902e-06 3.0209823e-06 -185.21024 0 Loop time of 14.9317 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 = -185.208446464 -185.210242646 -185.210242646 Force two-norm initial, final = 0.489885 3.26217e-08 Force max component initial, final = 0.452983 2.61515e-08 Final line search alpha, max atom move = 1 2.61515e-08 Iterations, force evaluations = 1086 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.706 | 12.706 | 12.706 | 0.0 | 85.10 Neigh | 1.0621 | 1.0621 | 1.0621 | 0.0 | 7.11 Comm | 0.45293 | 0.45293 | 0.45293 | 0.0 | 3.03 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.022631 | 0.022631 | 0.022631 | 0.0 | 0.15 Other | | 0.6873 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 282 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669995 -185.27024 -185.27024 -20.83202 47.351561 6.3818569 -116.22948 -185.27024 0 1670000 -185.27133 -185.27133 18.28629 83.502302 -55.163226 26.519794 -185.27133 0 1670100 -185.27224 -185.27224 0.73009435 1.4011136 3.5750503 -2.7858809 -185.27224 0 1670200 -185.27226 -185.27226 -0.20237696 -0.18757452 -0.10155685 -0.31799952 -185.27226 0 1670300 -185.27226 -185.27226 -0.10494995 -0.027636704 -0.20829765 -0.078915508 -185.27226 0 1670400 -185.27226 -185.27226 0.019530776 0.042759789 0.0078174184 0.0080151222 -185.27226 0 1670500 -185.27226 -185.27226 0.0081594341 0.0074979622 0.010034628 0.0069457123 -185.27226 0 1670548 -185.27226 -185.27226 -4.851653e-05 -4.0952708e-05 0.00010915531 -0.00021375219 -185.27226 0 Loop time of 7.35667 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.270236043 -185.272262461 -185.272262461 Force two-norm initial, final = 0.531744 1.58864e-06 Force max component initial, final = 0.485307 8.92692e-07 Final line search alpha, max atom move = 1 8.92692e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1718 | 6.1718 | 6.1718 | 0.0 | 83.89 Neigh | 0.39757 | 0.39757 | 0.39757 | 0.0 | 5.40 Comm | 0.18944 | 0.18944 | 0.18944 | 0.0 | 2.58 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.02 Other | | 0.5964 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670548 -185.33433 -185.33433 -29.574584 37.953929 2.3574263 -129.03511 -185.33433 0 1670600 -185.33641 -185.33641 7.5338737 -2.5979757 12.535157 12.66444 -185.33641 0 1670700 -185.33659 -185.33659 1.2140342 0.10855964 0.28604961 3.2474934 -185.33659 0 1670800 -185.33667 -185.33667 -0.10953956 -0.25799149 -0.54300585 0.47237866 -185.33667 0 1670900 -185.33668 -185.33668 -0.090058415 -0.092470317 -0.084941081 -0.092763847 -185.33668 0 1671000 -185.33668 -185.33668 -0.011612117 -0.019635101 -0.013824604 -0.0013766454 -185.33668 0 1671100 -185.33668 -185.33668 -0.02996703 -0.05383641 -0.0045592844 -0.031505396 -185.33668 0 1671200 -185.33668 -185.33668 -0.004103647 -0.0061898031 -0.0020820166 -0.0040391213 -185.33668 0 1671300 -185.33668 -185.33668 -0.00013548558 -0.00067451196 -0.001471816 0.0017398712 -185.33668 0 1671400 -185.33668 -185.33668 3.9057579e-06 1.6601114e-05 -2.8229331e-06 -2.0609075e-06 -185.33668 0 1671500 -185.33668 -185.33668 4.0336929e-06 3.6023915e-06 3.0833614e-06 5.4153257e-06 -185.33668 0 1671518 -185.33668 -185.33668 -2.4475745e-08 -8.1187328e-09 -1.9757276e-08 -4.5551226e-08 -185.33668 0 Loop time of 13.5562 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.334333107 -185.336683396 -185.336683396 Force two-norm initial, final = 0.568847 4.66516e-09 Force max component initial, final = 0.538655 1.13725e-09 Final line search alpha, max atom move = 0.5 5.68625e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.07 | 11.07 | 11.07 | 0.0 | 81.66 Neigh | 1.0753 | 1.0753 | 1.0753 | 0.0 | 7.93 Comm | 0.53084 | 0.53084 | 0.53084 | 0.0 | 3.92 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 0.01 Other | | 0.8779 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22449 ave 22449 max 22449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22449 Ave neighs/atom = 193.526 Neighbor list builds = 308 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671518 -185.39735 -185.39735 -26.816157 37.587562 6.8002015 -124.83623 -185.39735 0 1671600 -185.39947 -185.39947 -6.1699105 -8.0874441 -6.3397773 -4.0825101 -185.39947 0 1671700 -185.39954 -185.39954 -3.3891315 -1.8645918 -2.3059346 -5.996868 -185.39954 0 1671800 -185.39959 -185.39959 -2.7531723 -1.6615682 -1.9993421 -4.5986067 -185.39959 0 1671900 -185.3996 -185.3996 -0.069722545 -0.14595079 -0.31251529 0.24929844 -185.3996 0 1672000 -185.3996 -185.3996 0.11503553 0.25750196 0.33467873 -0.24707409 -185.3996 0 1672100 -185.3996 -185.3996 -0.15101654 -0.27074309 -0.089284815 -0.093021715 -185.3996 0 1672200 -185.3996 -185.3996 0.10837978 -0.10137805 0.15002656 0.27649084 -185.3996 0 1672300 -185.3996 -185.3996 0.0015332046 0.0012601877 -0.01269185 0.016031276 -185.3996 0 1672400 -185.3996 -185.3996 -0.016077009 -0.017335894 -0.013839136 -0.017055995 -185.3996 0 1672477 -185.3996 -185.3996 -0.0016796457 0.0021600447 -0.0070866819 -0.00011229972 -185.3996 0 Loop time of 14.2704 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 = -185.39734892 -185.399600892 -185.399600892 Force two-norm initial, final = 0.551925 3.41465e-05 Force max component initial, final = 0.520973 2.95678e-05 Final line search alpha, max atom move = 1 2.95678e-05 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.051 | 11.051 | 11.051 | 0.0 | 77.44 Neigh | 2.0311 | 2.0311 | 2.0311 | 0.0 | 14.23 Comm | 0.40237 | 0.40237 | 0.40237 | 0.0 | 2.82 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.01 Other | | 0.7833 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 476 Dangerous builds = 401 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672477 -185.45537 -185.45537 -18.859336 32.670401 11.597423 -100.84583 -185.45537 0 1672500 -185.45682 -185.45682 -3.9765038 -5.644381 -5.2132651 -1.0718652 -185.45682 0 1672600 -185.45704 -185.45704 2.5714139 0.52715356 1.727906 5.4591821 -185.45704 0 1672700 -185.45707 -185.45707 2.635084 1.9276031 1.2832222 4.6944266 -185.45707 0 1672800 -185.45709 -185.45709 1.0249668 0.71050952 0.66874995 1.695641 -185.45709 0 1672900 -185.45709 -185.45709 0.022673688 0.047566889 0.023821118 -0.0033669434 -185.45709 0 1673000 -185.45709 -185.45709 -0.098676518 -0.063138197 -0.26048969 0.02759833 -185.45709 0 1673100 -185.45709 -185.45709 -0.016939812 -0.042638342 -0.027492965 0.01931187 -185.45709 0 1673200 -185.45709 -185.45709 7.1221993e-05 0.00012431652 3.322456e-05 5.6124901e-05 -185.45709 0 1673210 -185.45709 -185.45709 0.00043455599 2.390257e-06 0.00079525782 0.00050601989 -185.45709 0 Loop time of 11.3023 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.455374592 -185.457094053 -185.457094053 Force two-norm initial, final = 0.45202 4.45599e-06 Force max component initial, final = 0.420744 3.31734e-06 Final line search alpha, max atom move = 1 3.31734e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.544 | 8.544 | 8.544 | 0.0 | 75.60 Neigh | 1.8199 | 1.8199 | 1.8199 | 0.0 | 16.10 Comm | 0.38933 | 0.38933 | 0.38933 | 0.0 | 3.44 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.01 Other | | 0.5472 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 440 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673210 -185.50409 -185.50409 -17.756123 25.590874 5.933842 -84.793083 -185.50409 0 1673300 -185.50533 -185.50533 -1.1929109 -1.0755634 -0.89495649 -1.608213 -185.50533 0 1673400 -185.50536 -185.50536 -1.4206103 -1.8458567 -1.8737854 -0.54218901 -185.50536 0 1673500 -185.50537 -185.50537 -0.03801257 -0.10237461 -0.13234966 0.12068656 -185.50537 0 1673600 -185.50537 -185.50537 -0.010321863 0.035213384 -0.013352678 -0.052826294 -185.50537 0 1673700 -185.50537 -185.50537 -0.11339621 -0.070194095 -0.11839922 -0.15159531 -185.50537 0 1673800 -185.50537 -185.50537 0.035889868 0.071806873 0.049792764 -0.013930033 -185.50537 0 1673900 -185.50537 -185.50537 0.030377483 0.059726548 0.063966245 -0.032560343 -185.50537 0 1674000 -185.50537 -185.50537 0.056974787 0.068526433 0.051476953 0.050920976 -185.50537 0 1674100 -185.50537 -185.50537 0.0014553027 0.0065611234 0.0033962413 -0.0055914564 -185.50537 0 1674116 -185.50537 -185.50537 0.0018793523 -0.00044081124 -0.0028378866 0.0089167548 -185.50537 0 Loop time of 13.0927 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.504093029 -185.505373928 -185.505373928 Force two-norm initial, final = 0.376441 4.39446e-05 Force max component initial, final = 0.353704 3.72003e-05 Final line search alpha, max atom move = 1 3.72003e-05 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.214 | 10.214 | 10.214 | 0.0 | 78.01 Neigh | 1.6517 | 1.6517 | 1.6517 | 0.0 | 12.62 Comm | 0.3516 | 0.3516 | 0.3516 | 0.0 | 2.69 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0018985 | 0.0018985 | 0.0018985 | 0.0 | 0.01 Other | | 0.8736 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 356 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674116 -185.54099 -185.54099 -16.037028 7.868268 11.07858 -67.057932 -185.54099 0 1674200 -185.54168 -185.54168 -6.9020467 -8.3773066 -9.8951511 -2.4336825 -185.54168 0 1674300 -185.54172 -185.54172 -3.1095196 -4.125294 -3.9623459 -1.240919 -185.54172 0 1674400 -185.54173 -185.54173 -1.3551891 -1.8147038 -1.7540743 -0.49678936 -185.54173 0 1674500 -185.54173 -185.54173 -0.66638646 -0.42515767 -0.99051648 -0.58348522 -185.54173 0 1674600 -185.54173 -185.54173 -0.18284245 -0.32323305 -0.2144127 -0.010881597 -185.54173 0 1674700 -185.54173 -185.54173 -0.011012749 -0.099286064 0.066018114 0.00022970328 -185.54173 0 1674800 -185.54173 -185.54173 -0.13370161 -0.25543113 -0.11713777 -0.028535915 -185.54173 0 1674900 -185.54173 -185.54173 0.0017415149 0.0076722006 -0.0087534098 0.0063057538 -185.54173 0 1675000 -185.54173 -185.54173 -0.00090511107 -0.013608289 0.0045079091 0.006385047 -185.54173 0 1675100 -185.54173 -185.54173 4.6888764e-06 -7.8882806e-06 -1.2142857e-05 3.4097767e-05 -185.54173 0 1675178 -185.54173 -185.54173 -9.7115778e-08 -1.7615745e-05 1.1493501e-05 5.8308971e-06 -185.54173 0 Loop time of 15.5738 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.540985337 -185.541734271 -185.541734271 Force two-norm initial, final = 0.289956 1.47873e-07 Force max component initial, final = 0.279663 7.34488e-08 Final line search alpha, max atom move = 0.5 3.67244e-08 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.003 | 12.003 | 12.003 | 0.0 | 77.07 Neigh | 2.0869 | 2.0869 | 2.0869 | 0.0 | 13.40 Comm | 0.55537 | 0.55537 | 0.55537 | 0.0 | 3.57 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0022082 | 0.0022082 | 0.0022082 | 0.0 | 0.01 Other | | 0.9263 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 484 Dangerous builds = 427 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675178 -185.56345 -185.56345 -9.4779189 -10.4288 20.220787 -38.225744 -185.56345 0 1675200 -185.56368 -185.56368 5.0032133 8.4065668 -4.2809642 10.884037 -185.56368 0 1675300 -185.56371 -185.56371 0.22385038 0.31686775 -0.0028053967 0.35748878 -185.56371 0 1675400 -185.56372 -185.56372 -0.013416499 -0.05313332 0.0025446416 0.010339181 -185.56372 0 1675500 -185.56372 -185.56372 -0.083269903 -0.076340018 -0.038464728 -0.13500496 -185.56372 0 1675600 -185.56372 -185.56372 -0.047979839 -0.058510474 -0.039959517 -0.045469525 -185.56372 0 1675700 -185.56372 -185.56372 -6.763925e-06 -2.600947e-05 2.0804887e-05 -1.5087192e-05 -185.56372 0 1675800 -185.56372 -185.56372 -3.2258806e-05 -6.7166642e-05 -3.5876443e-06 -2.6022133e-05 -185.56372 0 1675900 -185.56372 -185.56372 2.8805781e-08 5.777306e-08 2.6088769e-08 2.5555146e-09 -185.56372 0 1676000 -185.56372 -185.56372 1.7840455e-09 2.7047722e-08 -2.3917578e-08 2.2219934e-09 -185.56372 0 1676006 -185.56372 -185.56372 -2.7853344e-09 1.4451875e-09 2.0317508e-08 -3.0118698e-08 -185.56372 0 Loop time of 10.7811 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.56345311 -185.563715718 -185.563715718 Force two-norm initial, final = 0.188043 1.53506e-10 Force max component initial, final = 0.159396 1.256e-10 Final line search alpha, max atom move = 1 1.256e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2681 | 9.2681 | 9.2681 | 0.0 | 85.97 Neigh | 0.45211 | 0.45211 | 0.45211 | 0.0 | 4.19 Comm | 0.28805 | 0.28805 | 0.28805 | 0.0 | 2.67 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.001689 | 0.001689 | 0.001689 | 0.0 | 0.02 Other | | 0.7709 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676006 -185.57039 -185.57039 -2.5411725 -26.12332 29.378582 -10.87878 -185.57039 0 1676100 -185.57044 -185.57044 0.34569276 -0.25496823 0.57933598 0.71271054 -185.57044 0 1676200 -185.57044 -185.57044 -0.0086618737 -0.10945311 0.017826322 0.065641169 -185.57044 0 1676300 -185.57044 -185.57044 0.033024497 0.075414224 0.025326386 -0.0016671186 -185.57044 0 1676400 -185.57044 -185.57044 0.00039415622 1.2143155e-05 0.00091687414 0.00025345135 -185.57044 0 1676500 -185.57044 -185.57044 5.6979735e-07 -1.7947682e-07 1.3758452e-06 5.1302366e-07 -185.57044 0 1676534 -185.57044 -185.57044 2.1554988e-08 3.2965901e-07 -7.2324175e-07 4.582477e-07 -185.57044 0 Loop time of 6.68881 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.570392831 -185.570444767 -185.570444767 Force two-norm initial, final = 0.170421 4.14871e-09 Force max component initial, final = 0.122495 3.01495e-09 Final line search alpha, max atom move = 1 3.01495e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0334 | 6.0334 | 6.0334 | 0.0 | 90.20 Neigh | 0.033899 | 0.033899 | 0.033899 | 0.0 | 0.51 Comm | 0.10157 | 0.10157 | 0.10157 | 0.0 | 1.52 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.02 Other | | 0.5187 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676534 -185.56233 -185.56233 4.4508163 -36.097527 34.178029 15.271947 -185.56233 0 1676600 -185.56241 -185.56241 -0.1715068 0.028390784 -0.25995645 -0.28295475 -185.56241 0 1676700 -185.56241 -185.56241 0.1418446 0.28382525 0.11141517 0.030293367 -185.56241 0 1676800 -185.56241 -185.56241 0.1006913 -0.11880676 0.13614055 0.28474012 -185.56241 0 1676900 -185.56241 -185.56241 -0.045968495 -0.066682196 0.0064156355 -0.077638926 -185.56241 0 1677000 -185.56241 -185.56241 -0.0038803356 0.0034808454 -0.019145038 0.0040231859 -185.56241 0 1677084 -185.56241 -185.56241 -0.001164851 -0.0034365629 -0.001151002 0.0010930118 -185.56241 0 Loop time of 7.05772 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.562326566 -185.562410238 -185.562410238 Force two-norm initial, final = 0.217268 1.72358e-05 Force max component initial, final = 0.150506 1.43325e-05 Final line search alpha, max atom move = 1 1.43325e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0763 | 6.0763 | 6.0763 | 0.0 | 86.09 Neigh | 0.27759 | 0.27759 | 0.27759 | 0.0 | 3.93 Comm | 0.14813 | 0.14813 | 0.14813 | 0.0 | 2.10 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.02 Other | | 0.5544 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677084 -185.54164 -185.54164 2.6719718 -55.903935 31.635342 32.284508 -185.54164 0 1677100 -185.54186 -185.54186 -8.8451067 -4.9435131 -12.01885 -9.5729567 -185.54186 0 1677200 -185.5419 -185.5419 -0.43860507 -0.57717227 -0.42031223 -0.31833069 -185.5419 0 1677300 -185.5419 -185.5419 0.13198359 0.18734832 0.18410336 0.024499094 -185.5419 0 1677400 -185.5419 -185.5419 0.010132427 0.022939375 -0.057809961 0.065267867 -185.5419 0 1677500 -185.5419 -185.5419 0.036128886 0.037919721 0.070008988 0.00045795071 -185.5419 0 1677600 -185.5419 -185.5419 0.0031239929 0.0053192904 -0.00086849331 0.0049211816 -185.5419 0 1677700 -185.5419 -185.5419 0.0010206535 0.0015096241 0.00086879378 0.00068354264 -185.5419 0 1677800 -185.5419 -185.5419 -0.0006683714 -0.00066164221 -0.0006427097 -0.0007007623 -185.5419 0 1677880 -185.5419 -185.5419 -8.0251303e-09 -1.7022753e-06 1.8191771e-06 -1.4097718e-07 -185.5419 0 Loop time of 10.2573 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.541642089 -185.541902107 -185.541902107 Force two-norm initial, final = 0.301178 1.61858e-08 Force max component initial, final = 0.233096 7.58367e-09 Final line search alpha, max atom move = 0.5 3.79184e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.065 | 9.065 | 9.065 | 0.0 | 88.38 Neigh | 0.30176 | 0.30176 | 0.30176 | 0.0 | 2.94 Comm | 0.21189 | 0.21189 | 0.21189 | 0.0 | 2.07 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.02 Other | | 0.6766 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 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 : 1677880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677880 -185.51211 -185.51211 5.7336497 -62.665677 31.819506 48.047121 -185.51211 0 1677900 -185.51253 -185.51253 -3.9770466 -3.2030085 8.5104338 -17.238565 -185.51253 0 1678000 -185.5126 -185.5126 -0.066674842 0.0093357397 -0.1653661 -0.043994167 -185.5126 0 1678100 -185.5126 -185.5126 0.052001044 0.24464614 0.022493827 -0.11113683 -185.5126 0 1678200 -185.5126 -185.5126 0.071639707 0.049053196 0.11783972 0.048026203 -185.5126 0 1678300 -185.5126 -185.5126 -0.0082121853 -0.11212836 0.029847552 0.05764425 -185.5126 0 1678400 -185.5126 -185.5126 0.0017861848 0.0072362445 -0.017234256 0.015356566 -185.5126 0 1678459 -185.5126 -185.5126 0.0041079101 0.002956184 0.0037924226 0.0055751238 -185.5126 0 Loop time of 7.58029 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.51211125 -185.512602191 -185.512602191 Force two-norm initial, final = 0.357443 3.88676e-05 Force max component initial, final = 0.261297 2.32432e-05 Final line search alpha, max atom move = 1 2.32432e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3665 | 6.3665 | 6.3665 | 0.0 | 83.99 Neigh | 0.53053 | 0.53053 | 0.53053 | 0.0 | 7.00 Comm | 0.23422 | 0.23422 | 0.23422 | 0.0 | 3.09 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.02 Other | | 0.4476 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 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 : 1678459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678459 -185.54222 -185.54222 -10.147223 1.3519268 19.306022 -51.099618 -185.54222 0 1678500 -185.54263 -185.54263 -3.414566 -2.8500688 -4.9526083 -2.4410208 -185.54263 0 1678600 -185.54267 -185.54267 0.025138364 -0.10727656 0.091592661 0.091098987 -185.54267 0 1678700 -185.54267 -185.54267 0.07279056 0.14009389 -0.10320998 0.18148777 -185.54267 0 1678800 -185.54267 -185.54267 0.081291081 0.010534705 0.17760869 0.055729848 -185.54267 0 1678900 -185.54267 -185.54267 0.0019389049 -0.0050883322 0.0077221135 0.0031829335 -185.54267 0 1679000 -185.54267 -185.54267 0.00017526386 0.00010233811 0.00059654246 -0.00017308899 -185.54267 0 1679100 -185.54267 -185.54267 -1.0199357e-05 -1.1534403e-05 1.2185284e-07 -1.9185522e-05 -185.54267 0 1679200 -185.54267 -185.54267 -4.869875e-07 5.6287932e-07 -2.6427853e-07 -1.7595633e-06 -185.54267 0 1679300 -185.54267 -185.54267 -9.0433433e-07 -9.0971196e-07 -9.5417154e-07 -8.4911949e-07 -185.54267 0 1679400 -185.54267 -185.54267 -4.8343364e-08 -7.8821306e-08 -2.4359623e-07 1.7738744e-07 -185.54267 0 1679500 -185.54267 -185.54267 -2.9995581e-08 6.2667035e-08 1.0211387e-07 -2.5476765e-07 -185.54267 0 1679600 -185.54267 -185.54267 -6.0144738e-09 -3.5321697e-09 -8.7300828e-09 -5.781169e-09 -185.54267 0 1679700 -185.54267 -185.54267 -4.5251103e-09 -2.8821009e-10 -6.0412539e-09 -7.245867e-09 -185.54267 0 1679761 -185.54267 -185.54267 5.4542454e-10 9.4596672e-10 4.783781e-10 2.1192881e-10 -185.54267 0 Loop time of 16.7335 on 1 procs for 1302 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.542215209 -185.542669135 -185.542669135 Force two-norm initial, final = 0.231507 5.13753e-12 Force max component initial, final = 0.213081 3.94425e-12 Final line search alpha, max atom move = 1 3.94425e-12 Iterations, force evaluations = 1302 2603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.573 | 14.573 | 14.573 | 0.0 | 87.09 Neigh | 0.65814 | 0.65814 | 0.65814 | 0.0 | 3.93 Comm | 0.34221 | 0.34221 | 0.34221 | 0.0 | 2.05 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0026135 | 0.0026135 | 0.0026135 | 0.0 | 0.02 Other | | 1.157 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 115 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679761 -185.51152 -185.51152 10.346163 -58.181764 34.942722 54.27753 -185.51152 0 1679800 -185.51203 -185.51203 -5.5817545 -7.4567148 -5.0204812 -4.2680673 -185.51203 0 1679900 -185.51207 -185.51207 0.79934594 0.26899418 1.3166612 0.81238241 -185.51207 0 1680000 -185.51207 -185.51207 0.14575201 -0.12817821 0.17087617 0.39455807 -185.51207 0 1680100 -185.51207 -185.51207 0.094133299 0.18516096 0.023556284 0.073682647 -185.51207 0 1680200 -185.51207 -185.51207 -0.014469389 -0.020004985 -0.023866693 0.00046351 -185.51207 0 1680300 -185.51207 -185.51207 7.6933492e-05 -0.00046245297 0.00030153133 0.00039172211 -185.51207 0 1680400 -185.51207 -185.51207 3.941364e-05 3.0376326e-05 4.3282415e-05 4.458218e-05 -185.51207 0 1680491 -185.51207 -185.51207 0.0001088351 0.00013756987 0.0001395771 4.9358341e-05 -185.51207 0 Loop time of 9.57086 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.51151873 -185.512071139 -185.512071139 Force two-norm initial, final = 0.365019 8.43839e-07 Force max component initial, final = 0.242591 5.81894e-07 Final line search alpha, max atom move = 1 5.81894e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2473 | 8.2473 | 8.2473 | 0.0 | 86.17 Neigh | 0.44491 | 0.44491 | 0.44491 | 0.0 | 4.65 Comm | 0.27596 | 0.27596 | 0.27596 | 0.0 | 2.88 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 0.02 Other | | 0.6009 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680491 -185.4782 -185.4782 11.509977 -56.090415 31.848653 58.771693 -185.4782 0 1680500 -185.47862 -185.47862 -2.5494596 -4.6167108 0.1181169 -3.1497848 -185.47862 0 1680600 -185.47881 -185.47881 0.59840095 0.3917611 0.32161934 1.0818224 -185.47881 0 1680700 -185.47882 -185.47882 0.03193257 0.040057362 0.081024912 -0.025284563 -185.47882 0 1680800 -185.47882 -185.47882 -0.0015152358 0.041506517 0.015204761 -0.061256985 -185.47882 0 1680900 -185.47882 -185.47882 -0.0034241231 -0.0014106598 -0.0033095771 -0.0055521323 -185.47882 0 1681000 -185.47882 -185.47882 -1.2673539e-05 0.00068938885 -0.0005444943 -0.00018291516 -185.47882 0 1681100 -185.47882 -185.47882 -5.150577e-07 -1.5158034e-06 -1.5523588e-06 1.5229891e-06 -185.47882 0 1681146 -185.47882 -185.47882 -1.4601217e-06 -9.2009592e-07 -2.5216365e-06 -9.3863277e-07 -185.47882 0 Loop time of 8.68872 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.478203182 -185.47881627 -185.47881627 Force two-norm initial, final = 0.366918 1.36411e-08 Force max component initial, final = 0.245073 1.0514e-08 Final line search alpha, max atom move = 1 1.0514e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5644 | 7.5644 | 7.5644 | 0.0 | 87.06 Neigh | 0.31678 | 0.31678 | 0.31678 | 0.0 | 3.65 Comm | 0.26879 | 0.26879 | 0.26879 | 0.0 | 3.09 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.02 Other | | 0.5372 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 106 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681146 -185.44567 -185.44567 13.550644 -45.822867 28.569259 57.905539 -185.44567 0 1681200 -185.44619 -185.44619 -1.0371969 0.15082912 -0.45816387 -2.8042558 -185.44619 0 1681300 -185.44622 -185.44622 -2.3597167 -1.68405 -1.5373549 -3.8577453 -185.44622 0 1681400 -185.44623 -185.44623 -1.1553595 -0.71131396 -0.94486396 -1.8099006 -185.44623 0 1681500 -185.44623 -185.44623 -1.1167318 -1.7056392 -0.38678942 -1.2577669 -185.44623 0 1681600 -185.44623 -185.44623 -0.058903202 -0.16859619 -0.062145867 0.054032448 -185.44623 0 1681700 -185.44623 -185.44623 -0.073134911 -0.13108461 -0.20685434 0.11853422 -185.44623 0 1681800 -185.44623 -185.44623 -0.0069623481 -0.0085043604 -0.0070359974 -0.0053466864 -185.44623 0 1681857 -185.44623 -185.44623 -0.00095629721 0.0025536919 -0.005886748 0.00046416446 -185.44623 0 Loop time of 10.3658 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.445667129 -185.446233077 -185.446233077 Force two-norm initial, final = 0.33337 3.26346e-05 Force max component initial, final = 0.241486 2.45488e-05 Final line search alpha, max atom move = 1 2.45488e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0511 | 8.0511 | 8.0511 | 0.0 | 77.67 Neigh | 1.2599 | 1.2599 | 1.2599 | 0.0 | 12.15 Comm | 0.31002 | 0.31002 | 0.31002 | 0.0 | 2.99 Output | 0.020646 | 0.020646 | 0.020646 | 0.0 | 0.20 Modify | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 0.01 Other | | 0.7226 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 303 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681857 -185.41747 -185.41747 14.079868 -40.311006 27.87234 54.678271 -185.41747 0 1681900 -185.41787 -185.41787 3.2465923 7.511288 -0.20457861 2.4330675 -185.41787 0 1682000 -185.41792 -185.41792 -0.21070359 -0.49718285 -0.77910592 0.644178 -185.41792 0 1682100 -185.41793 -185.41793 0.22196511 0.20163337 0.18280917 0.28145278 -185.41793 0 1682200 -185.41793 -185.41793 -0.19424626 -0.13025036 -0.25026795 -0.20222046 -185.41793 0 1682300 -185.41793 -185.41793 -0.13368871 -0.043678281 -0.21359195 -0.14379591 -185.41793 0 1682400 -185.41793 -185.41793 -0.051792516 -0.012811879 -0.13355275 -0.0090129226 -185.41793 0 1682500 -185.41793 -185.41793 -0.0039906064 -0.026900479 0.005392203 0.0095364568 -185.41793 0 1682600 -185.41793 -185.41793 -2.0197249e-05 -6.7088833e-05 -3.4342531e-05 4.0839617e-05 -185.41793 0 1682700 -185.41793 -185.41793 -7.1589174e-06 -1.1347142e-05 -4.1531001e-06 -5.9765104e-06 -185.41793 0 1682720 -185.41793 -185.41793 3.6896226e-08 -1.4906754e-07 1.5395606e-07 1.0580015e-07 -185.41793 0 Loop time of 11.7856 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.417469597 -185.417932533 -185.417932533 Force two-norm initial, final = 0.308928 5.42682e-09 Force max component initial, final = 0.228056 1.12266e-09 Final line search alpha, max atom move = 0.5 5.61332e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6864 | 9.6864 | 9.6864 | 0.0 | 82.19 Neigh | 0.91555 | 0.91555 | 0.91555 | 0.0 | 7.77 Comm | 0.36733 | 0.36733 | 0.36733 | 0.0 | 3.12 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0017955 | 0.0017955 | 0.0017955 | 0.0 | 0.02 Other | | 0.8142 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 196 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 : 1682720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682720 -185.39625 -185.39625 9.4426084 -35.396699 20.76802 42.956504 -185.39625 0 1682800 -185.39652 -185.39652 -0.10017227 -0.58921844 -0.66532254 0.95402417 -185.39652 0 1682900 -185.39653 -185.39653 -0.076764301 -0.29187907 0.085048045 -0.023461881 -185.39653 0 1683000 -185.39654 -185.39654 -0.067447274 -0.021728678 -0.026200518 -0.15441262 -185.39654 0 1683100 -185.39654 -185.39654 0.13700197 0.22878921 0.058630225 0.12358648 -185.39654 0 1683200 -185.39654 -185.39654 0.00056676734 0.00048012737 0.00043494631 0.00078522835 -185.39654 0 1683300 -185.39654 -185.39654 6.670178e-05 0.00045814373 -0.00043442068 0.00017638229 -185.39654 0 1683400 -185.39654 -185.39654 -7.7748393e-07 8.9202377e-08 -2.7822701e-06 3.6061589e-07 -185.39654 0 1683500 -185.39654 -185.39654 7.9545226e-09 3.0381556e-08 -2.3766759e-08 1.724877e-08 -185.39654 0 1683529 -185.39654 -185.39654 6.4354718e-09 5.5280015e-09 1.1684747e-08 2.0936672e-09 -185.39654 0 Loop time of 10.8261 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.396251661 -185.396536141 -185.396536141 Force two-norm initial, final = 0.249788 5.53316e-11 Force max component initial, final = 0.179189 4.87402e-11 Final line search alpha, max atom move = 1 4.87402e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3382 | 9.3382 | 9.3382 | 0.0 | 86.26 Neigh | 0.59397 | 0.59397 | 0.59397 | 0.0 | 5.49 Comm | 0.40078 | 0.40078 | 0.40078 | 0.0 | 3.70 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.02 Other | | 0.4912 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683529 -185.3831 -185.3831 10.546925 -9.0444311 10.449306 30.235899 -185.3831 0 1683600 -185.38323 -185.38323 2.670578 3.7771524 3.8640815 0.37049998 -185.38323 0 1683700 -185.38323 -185.38323 -0.023366652 0.055414001 -0.1028916 -0.022622356 -185.38323 0 1683800 -185.38323 -185.38323 0.0028807943 0.002116044 -0.015616995 0.022143334 -185.38323 0 1683900 -185.38323 -185.38323 -0.0065266816 -0.011315396 -0.0014937748 -0.0067708737 -185.38323 0 1683951 -185.38323 -185.38323 -1.4266256e-05 1.1062009e-07 -2.8775226e-05 -1.4134161e-05 -185.38323 0 Loop time of 5.57597 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.383103813 -185.38322932 -185.38322932 Force two-norm initial, final = 0.140289 5.07649e-07 Force max component initial, final = 0.126137 1.2005e-07 Final line search alpha, max atom move = 0.5 6.00252e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7955 | 4.7955 | 4.7955 | 0.0 | 86.00 Neigh | 0.31661 | 0.31661 | 0.31661 | 0.0 | 5.68 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 1.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.021275 | 0.021275 | 0.021275 | 0.0 | 0.38 Other | | 0.3359 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683951 -185.37824 -185.37824 9.7088405 4.3674985 4.5332436 20.22578 -185.37824 0 1684000 -185.37828 -185.37828 -2.2704306 -2.8350176 0.21803908 -4.1943132 -185.37828 0 1684100 -185.37828 -185.37828 -0.064804425 0.011166534 -0.087393582 -0.11818623 -185.37828 0 1684200 -185.37828 -185.37828 0.047810116 0.072343394 0.031883908 0.039203047 -185.37828 0 1684300 -185.37828 -185.37828 -0.02508617 -0.031154673 -0.023152617 -0.020951222 -185.37828 0 1684400 -185.37828 -185.37828 -0.0026015769 0.0053906768 0.0021104531 -0.015305861 -185.37828 0 1684500 -185.37828 -185.37828 0.0041096764 0.0021775687 0.0063937529 0.0037577074 -185.37828 0 1684600 -185.37828 -185.37828 -1.327233e-05 -5.771882e-05 -5.1687001e-05 6.958883e-05 -185.37828 0 1684700 -185.37828 -185.37828 1.9225314e-06 2.5342298e-06 1.5337052e-07 3.0799939e-06 -185.37828 0 1684800 -185.37828 -185.37828 3.8796598e-09 -5.7127192e-10 1.1371355e-08 8.3889665e-10 -185.37828 0 1684804 -185.37828 -185.37828 1.1215727e-08 9.4444204e-09 1.3801946e-08 1.0400815e-08 -185.37828 0 Loop time of 10.9347 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 = -185.378238206 -185.378280736 -185.378280736 Force two-norm initial, final = 0.0889907 8.22371e-11 Force max component initial, final = 0.0843852 5.75889e-11 Final line search alpha, max atom move = 1 5.75889e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.657 | 9.657 | 9.657 | 0.0 | 88.32 Neigh | 0.22239 | 0.22239 | 0.22239 | 0.0 | 2.03 Comm | 0.30313 | 0.30313 | 0.30313 | 0.0 | 2.77 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.02 Other | | 0.75 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684804 -185.38192 -185.38192 -3.3744742 -5.0389728 -4.7274832 -0.35696642 -185.38192 0 1684900 -185.38193 -185.38193 0.069506787 0.10790823 0.040393233 0.060218897 -185.38193 0 1685000 -185.38193 -185.38193 0.00049019555 -0.00045786142 -0.0019844731 0.0039129212 -185.38193 0 1685100 -185.38193 -185.38193 -0.012329157 -0.012135075 -0.014779391 -0.010073006 -185.38193 0 1685200 -185.38193 -185.38193 0.00139902 4.7574267e-05 0.0029805482 0.0011689374 -185.38193 0 1685300 -185.38193 -185.38193 1.3773276e-07 2.4003555e-07 1.4853873e-07 2.4623978e-08 -185.38193 0 1685325 -185.38193 -185.38193 8.6352833e-08 8.2164429e-08 8.0975702e-08 9.5918367e-08 -185.38193 0 Loop time of 6.55367 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.381917281 -185.381926286 -185.381926286 Force two-norm initial, final = 0.029536 9.56649e-10 Force max component initial, final = 0.0210252 4.00206e-10 Final line search alpha, max atom move = 0.5 2.00103e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9582 | 5.9582 | 5.9582 | 0.0 | 90.91 Neigh | 0.022351 | 0.022351 | 0.022351 | 0.0 | 0.34 Comm | 0.16122 | 0.16122 | 0.16122 | 0.0 | 2.46 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.041912 | 0.041912 | 0.041912 | 0.0 | 0.64 Other | | 0.3698 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685325 -185.39398 -185.39398 -4.2328114 8.4573061 -10.689409 -10.466331 -185.39398 0 1685400 -185.39404 -185.39404 0.59711729 -0.23024181 0.55723688 1.4643568 -185.39404 0 1685500 -185.39405 -185.39405 -0.12631971 -0.0085700465 -0.0010726962 -0.3693164 -185.39405 0 1685600 -185.39405 -185.39405 0.10381828 0.077942544 0.095137107 0.13837519 -185.39405 0 1685700 -185.39405 -185.39405 -0.0044897815 -0.10616977 -0.044898396 0.13759883 -185.39405 0 1685800 -185.39405 -185.39405 0.081508692 0.10199726 0.067156887 0.075371933 -185.39405 0 1685900 -185.39405 -185.39405 5.1200451e-05 -0.00091964017 0.00061909876 0.00045414277 -185.39405 0 1685986 -185.39405 -185.39405 -5.635752e-05 0.00093221797 -0.00011562212 -0.00098566841 -185.39405 0 Loop time of 8.52621 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.393980708 -185.394048141 -185.394048141 Force two-norm initial, final = 0.0736894 6.04367e-06 Force max component initial, final = 0.0446004 4.11256e-06 Final line search alpha, max atom move = 1 4.11256e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6536 | 7.6536 | 7.6536 | 0.0 | 89.77 Neigh | 0.13767 | 0.13767 | 0.13767 | 0.0 | 1.61 Comm | 0.16329 | 0.16329 | 0.16329 | 0.0 | 1.92 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.021716 | 0.021716 | 0.021716 | 0.0 | 0.25 Other | | 0.5498 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685986 -185.4141 -185.4141 -11.142546 29.474441 -15.107647 -47.79443 -185.4141 0 1686000 -185.4143 -185.4143 -1.2648897 6.6148937 -0.99997669 -9.4095862 -185.4143 0 1686100 -185.41438 -185.41438 0.87414458 1.3028847 1.1852403 0.13430876 -185.41438 0 1686200 -185.41439 -185.41439 0.088274069 0.06020675 0.10184256 0.10277289 -185.41439 0 1686300 -185.41439 -185.41439 -0.035596352 -0.052518434 -0.013543022 -0.0407276 -185.41439 0 1686400 -185.41439 -185.41439 -0.0029844326 0.0056821913 -0.0065993918 -0.0080360972 -185.41439 0 1686500 -185.41439 -185.41439 -0.0094150181 -0.011463109 -0.0065380548 -0.01024389 -185.41439 0 1686600 -185.41439 -185.41439 -0.00033711692 -0.00030540741 -0.00040849658 -0.00029744676 -185.41439 0 1686682 -185.41439 -185.41439 -0.00053304734 -0.00011620676 -0.00097831397 -0.00050462131 -185.41439 0 Loop time of 9.28785 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 = -185.414102016 -185.414388566 -185.414388566 Force two-norm initial, final = 0.244285 4.63864e-06 Force max component initial, final = 0.199409 4.08164e-06 Final line search alpha, max atom move = 1 4.08164e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.885 | 7.885 | 7.885 | 0.0 | 84.90 Neigh | 0.48861 | 0.48861 | 0.48861 | 0.0 | 5.26 Comm | 0.24273 | 0.24273 | 0.24273 | 0.0 | 2.61 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.02 Other | | 0.6698 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686682 -185.44077 -185.44077 -9.2091728 39.143076 -21.338382 -45.432212 -185.44077 0 1686700 -185.44108 -185.44108 11.314922 18.279974 4.5166222 11.148169 -185.44108 0 1686800 -185.44115 -185.44115 0.18393088 1.6480266 0.23617568 -1.3324096 -185.44115 0 1686900 -185.44116 -185.44116 0.24362632 0.55086601 0.40640095 -0.226388 -185.44116 0 1687000 -185.44116 -185.44116 0.39328509 0.31413631 0.14723761 0.71848136 -185.44116 0 1687100 -185.44116 -185.44116 -0.099046001 -0.082127371 -0.15005877 -0.064951863 -185.44116 0 1687200 -185.44116 -185.44116 -0.021904565 0.0029381198 -0.021089003 -0.047562812 -185.44116 0 1687300 -185.44116 -185.44116 0.0081303951 0.033144158 0.0098454798 -0.018598453 -185.44116 0 1687400 -185.44116 -185.44116 -1.1458996e-05 -8.898681e-05 0.00037745674 -0.00032284692 -185.44116 0 1687500 -185.44116 -185.44116 5.543919e-06 -1.8870333e-06 1.2234407e-05 6.2843832e-06 -185.44116 0 1687600 -185.44116 -185.44116 2.2335542e-05 1.8893843e-05 3.1580597e-05 1.6532187e-05 -185.44116 0 1687700 -185.44116 -185.44116 -8.831507e-06 -5.9970021e-06 -8.5465407e-06 -1.1950978e-05 -185.44116 0 1687762 -185.44116 -185.44116 1.2463086e-06 5.070663e-06 -3.7063154e-07 -9.611057e-07 -185.44116 0 Loop time of 14.0073 on 1 procs for 1080 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.440770987 -185.441161315 -185.441161315 Force two-norm initial, final = 0.268041 2.17599e-08 Force max component initial, final = 0.189534 2.11473e-08 Final line search alpha, max atom move = 1 2.11473e-08 Iterations, force evaluations = 1080 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.324 | 12.324 | 12.324 | 0.0 | 87.98 Neigh | 0.56383 | 0.56383 | 0.56383 | 0.0 | 4.03 Comm | 0.36666 | 0.36666 | 0.36666 | 0.0 | 2.62 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0022085 | 0.0022085 | 0.0022085 | 0.0 | 0.02 Other | | 0.7503 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 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 : 1687762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687762 -185.47225 -185.47225 -12.897195 42.099164 -26.710923 -54.079826 -185.47225 0 1687800 -185.47272 -185.47272 5.8033374 -4.3461475 16.452996 5.3031642 -185.47272 0 1687900 -185.47276 -185.47276 -0.16233453 -0.020653891 -0.10445519 -0.3618945 -185.47276 0 1688000 -185.47276 -185.47276 -0.0038027141 0.00026425833 -0.0034143019 -0.0082580988 -185.47276 0 1688100 -185.47276 -185.47276 -0.0017752076 -0.0031305227 0.00061556675 -0.0028106667 -185.47276 0 1688198 -185.47276 -185.47276 0.0001207144 3.1702169e-05 0.00023040913 0.00010003189 -185.47276 0 Loop time of 6.08153 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.472250539 -185.472764832 -185.472764832 Force two-norm initial, final = 0.309831 1.1796e-06 Force max component initial, final = 0.22559 9.61168e-07 Final line search alpha, max atom move = 1 9.61168e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8294 | 4.8294 | 4.8294 | 0.0 | 79.41 Neigh | 0.6781 | 0.6781 | 0.6781 | 0.0 | 11.15 Comm | 0.10387 | 0.10387 | 0.10387 | 0.0 | 1.71 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.01 Other | | 0.4691 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 118 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 : 1688198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688198 -185.50541 -185.50541 -5.1395018 56.757833 -29.756693 -42.419644 -185.50541 0 1688200 -185.50549 -185.50549 -6.0765483 -10.861455 -3.1931204 -4.1750692 -185.50549 0 1688300 -185.50591 -185.50591 0.17737778 -1.6201629 1.5929144 0.55938192 -185.50591 0 1688400 -185.50591 -185.50591 -0.060675809 -0.085468602 0.051806747 -0.14836557 -185.50591 0 1688500 -185.50591 -185.50591 -0.058570093 0.022040576 -0.010299215 -0.18745164 -185.50591 0 1688600 -185.50591 -185.50591 -0.042630106 0.048153378 -0.079763652 -0.096280045 -185.50591 0 1688700 -185.50591 -185.50591 -0.0017420186 -0.0017641774 -0.0026640964 -0.00079778197 -185.50591 0 1688800 -185.50591 -185.50591 -0.0010896347 -0.00060721045 -0.00082940069 -0.0018322928 -185.50591 0 1688856 -185.50591 -185.50591 -0.0020679882 -0.0028907508 -0.00090466704 -0.0024085467 -185.50591 0 Loop time of 8.58032 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 = -185.505410956 -185.505914717 -185.505914717 Force two-norm initial, final = 0.323552 1.67208e-05 Force max component initial, final = 0.236732 1.20525e-05 Final line search alpha, max atom move = 1 1.20525e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6167 | 7.6167 | 7.6167 | 0.0 | 88.77 Neigh | 0.20343 | 0.20343 | 0.20343 | 0.0 | 2.37 Comm | 0.21259 | 0.21259 | 0.21259 | 0.0 | 2.48 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.02 Other | | 0.5461 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688856 -185.53699 -185.53699 -10.547679 55.66088 -33.277156 -54.026762 -185.53699 0 1688900 -185.53749 -185.53749 2.5745716 9.1865501 3.31811 -4.7809453 -185.53749 0 1689000 -185.53752 -185.53752 1.2364791 2.7402322 2.7807833 -1.8115782 -185.53752 0 1689100 -185.53754 -185.53754 0.68498124 1.298674 1.553651 -0.79738127 -185.53754 0 1689200 -185.53754 -185.53754 0.39769996 0.1985904 0.21087304 0.78363642 -185.53754 0 1689300 -185.53754 -185.53754 0.19788109 0.29225732 0.086120758 0.21526519 -185.53754 0 1689400 -185.53755 -185.53755 0.0070919745 -0.0085385532 -0.01110478 0.040919256 -185.53755 0 1689500 -185.53755 -185.53755 0.0067622446 0.029548643 -0.015124768 0.0058628592 -185.53755 0 1689600 -185.53755 -185.53755 0.0031006857 -0.025323622 -0.0021925336 0.036818212 -185.53755 0 1689700 -185.53755 -185.53755 0.00011384955 -0.0028949525 0.0040944411 -0.00085793998 -185.53755 0 1689739 -185.53755 -185.53755 0.0002907783 0.00039756396 0.0001830446 0.00029172633 -185.53755 0 Loop time of 13.0364 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 = -185.536988824 -185.537545161 -185.537545161 Force two-norm initial, final = 0.354698 2.20826e-06 Force max component initial, final = 0.232145 1.65739e-06 Final line search alpha, max atom move = 1 1.65739e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8292 | 9.8292 | 9.8292 | 0.0 | 75.40 Neigh | 1.9533 | 1.9533 | 1.9533 | 0.0 | 14.98 Comm | 0.55236 | 0.55236 | 0.55236 | 0.0 | 4.24 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.022205 | 0.022205 | 0.022205 | 0.0 | 0.17 Other | | 0.6791 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 392 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689739 -185.56344 -185.56344 -12.650523 54.821122 -38.214282 -54.55841 -185.56344 0 1689800 -185.56392 -185.56392 -2.814299 0.61383822 -0.39662772 -8.6601076 -185.56392 0 1689900 -185.56395 -185.56395 0.69472129 0.86352867 -0.8520765 2.0727117 -185.56395 0 1690000 -185.56396 -185.56396 0.017482397 -0.090474494 0.36079416 -0.21787248 -185.56396 0 1690100 -185.56396 -185.56396 0.017755585 0.034185658 0.0011396317 0.017941464 -185.56396 0 1690200 -185.56396 -185.56396 0.0023481821 0.00081349891 0.0039594725 0.0022715748 -185.56396 0 1690246 -185.56396 -185.56396 0.00028018963 -0.0021070155 0.0032213684 -0.00027378403 -185.56396 0 Loop time of 7.04197 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.563442075 -185.563957008 -185.563957008 Force two-norm initial, final = 0.361779 1.61151e-05 Force max component initial, final = 0.22862 1.34357e-05 Final line search alpha, max atom move = 1 1.34357e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.64 | 5.64 | 5.64 | 0.0 | 80.09 Neigh | 0.7568 | 0.7568 | 0.7568 | 0.0 | 10.75 Comm | 0.23064 | 0.23064 | 0.23064 | 0.0 | 3.28 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.017393 | 0.017393 | 0.017393 | 0.0 | 0.25 Other | | 0.397 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 142 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 : 1690246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690246 -185.58119 -185.58119 -9.5992174 48.450157 -37.425037 -39.822772 -185.58119 0 1690300 -185.58148 -185.58148 2.2467425 -0.83072217 1.2631749 6.3077748 -185.58148 0 1690400 -185.58152 -185.58152 3.0989327 2.1740039 1.7974619 5.3253323 -185.58152 0 1690500 -185.58154 -185.58154 1.505414 0.92190825 0.90370829 2.6906255 -185.58154 0 1690600 -185.58155 -185.58155 -0.046056612 -0.31306493 -0.3142006 0.48909569 -185.58155 0 1690700 -185.58156 -185.58156 0.025674754 0.093578618 -0.082176435 0.065622081 -185.58156 0 1690800 -185.58156 -185.58156 0.029700831 0.0076238066 0.065049894 0.016428793 -185.58156 0 1690900 -185.58156 -185.58156 0.030719176 0.04412143 0.038321218 0.0097148816 -185.58156 0 1691000 -185.58156 -185.58156 -0.0052161771 -0.0016723112 -0.0043545792 -0.009621641 -185.58156 0 Loop time of 11.6699 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.581192963 -185.581556223 -185.581556223 Force two-norm initial, final = 0.305688 4.57228e-05 Force max component initial, final = 0.202025 4.01232e-05 Final line search alpha, max atom move = 1 4.01232e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6881 | 8.6881 | 8.6881 | 0.0 | 74.45 Neigh | 1.7341 | 1.7341 | 1.7341 | 0.0 | 14.86 Comm | 0.4807 | 0.4807 | 0.4807 | 0.0 | 4.12 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.01 Other | | 0.7651 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 452 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691000 -185.58707 -185.58707 -1.640933 41.70171 -35.874793 -10.749716 -185.58707 0 1691100 -185.58714 -185.58714 0.060691897 0.20376681 -0.036338771 0.014647648 -185.58714 0 1691200 -185.58714 -185.58714 -0.15090017 -0.092997418 -0.14022651 -0.21947658 -185.58714 0 1691300 -185.58714 -185.58714 0.16617648 0.25780196 0.27585973 -0.035132261 -185.58714 0 1691400 -185.58714 -185.58714 -0.0074702894 -0.010166838 -0.005207242 -0.0070367883 -185.58714 0 1691500 -185.58714 -185.58714 -0.0041812921 -0.0067081982 -0.0062268206 0.00039114258 -185.58714 0 1691600 -185.58714 -185.58714 -9.754077e-05 0.00028213044 -0.00044556281 -0.00012918994 -185.58714 0 1691700 -185.58714 -185.58714 -5.1586882e-05 -3.2669261e-05 0.00013969704 -0.00026178843 -185.58714 0 1691706 -185.58714 -185.58714 8.0623901e-07 -3.1449247e-06 6.5815492e-06 -1.0179074e-06 -185.58714 0 Loop time of 8.92804 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.587068662 -185.587137432 -185.587137432 Force two-norm initial, final = 0.233896 2.00577e-06 Force max component initial, final = 0.173859 4.32551e-07 Final line search alpha, max atom move = 0.5 2.16276e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9544 | 7.9544 | 7.9544 | 0.0 | 89.09 Neigh | 0.093501 | 0.093501 | 0.093501 | 0.0 | 1.05 Comm | 0.14666 | 0.14666 | 0.14666 | 0.0 | 1.64 Output | 0.020667 | 0.020667 | 0.020667 | 0.0 | 0.23 Modify | 0.021889 | 0.021889 | 0.021889 | 0.0 | 0.25 Other | | 0.6909 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 1691706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691706 -185.5779 -185.5779 -2.7874122 26.4021 -35.250512 0.48617612 -185.5779 0 1691800 -185.57797 -185.57797 -2.5148611 -2.9604656 -3.0826146 -1.5015032 -185.57797 0 1691900 -185.57798 -185.57798 -0.71469837 -0.83486125 -0.87117622 -0.43805763 -185.57798 0 1692000 -185.57798 -185.57798 -0.47214346 -0.27170862 -0.28094992 -0.86377183 -185.57798 0 1692100 -185.57798 -185.57798 0.016525819 -0.12207852 -0.084613409 0.25626938 -185.57798 0 1692200 -185.57798 -185.57798 0.026729506 0.021284591 0.05517675 0.0037271781 -185.57798 0 1692300 -185.57798 -185.57798 0.036917563 0.063072199 0.029232929 0.018447562 -185.57798 0 1692400 -185.57798 -185.57798 0.023438664 -0.026633539 0.061076927 0.035872604 -185.57798 0 1692500 -185.57798 -185.57798 -0.001093083 -0.0046190162 0.0012911316 4.8635483e-05 -185.57798 0 1692600 -185.57798 -185.57798 4.8661181e-06 1.9512355e-05 7.0246467e-06 -1.1938647e-05 -185.57798 0 1692700 -185.57798 -185.57798 -2.4845787e-06 -1.0994924e-06 -4.6668678e-06 -1.687376e-06 -185.57798 0 1692800 -185.57798 -185.57798 -3.5511508e-08 -4.206693e-08 -1.7840592e-08 -4.6627002e-08 -185.57798 0 1692891 -185.57798 -185.57798 -4.0617279e-10 -8.3789443e-10 -1.9271063e-10 -1.8791331e-10 -185.57798 0 Loop time of 15.3766 on 1 procs for 1185 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.577903246 -185.577981668 -185.577981668 Force two-norm initial, final = 0.184106 4.21192e-12 Force max component initial, final = 0.146961 3.49252e-12 Final line search alpha, max atom move = 1 3.49252e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.449 | 13.449 | 13.449 | 0.0 | 87.47 Neigh | 0.41935 | 0.41935 | 0.41935 | 0.0 | 2.73 Comm | 0.23418 | 0.23418 | 0.23418 | 0.0 | 1.52 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.022763 | 0.022763 | 0.022763 | 0.0 | 0.15 Other | | 1.251 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 1692891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692891 -185.55295 -185.55295 6.4598671 15.008206 -36.808144 41.17954 -185.55295 0 1692900 -185.5532 -185.5532 -1.5636708 0.57081524 -2.9421491 -2.3196785 -185.5532 0 1693000 -185.55328 -185.55328 0.095766094 0.11685043 0.19045947 -0.020011619 -185.55328 0 1693100 -185.55328 -185.55328 0.34256227 0.38537454 0.64432131 -0.0020090493 -185.55328 0 1693200 -185.55328 -185.55328 -0.0050732994 -0.016727003 -0.015129325 0.01663643 -185.55328 0 1693300 -185.55328 -185.55328 0.0032871195 0.0040977569 0.0029718187 0.0027917829 -185.55328 0 1693400 -185.55328 -185.55328 2.5075153e-05 0.00032753562 -0.00021891619 -3.3393971e-05 -185.55328 0 1693500 -185.55328 -185.55328 3.3323917e-07 2.2817453e-07 3.2777988e-08 7.38765e-07 -185.55328 0 1693591 -185.55328 -185.55328 -2.4844111e-09 2.7270574e-09 -5.2977985e-09 -4.8824922e-09 -185.55328 0 Loop time of 9.16604 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 = -185.552954569 -185.553279748 -185.553279748 Force two-norm initial, final = 0.241113 4.1045e-11 Force max component initial, final = 0.171676 2.2092e-11 Final line search alpha, max atom move = 1 2.2092e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6838 | 7.6838 | 7.6838 | 0.0 | 83.83 Neigh | 0.47121 | 0.47121 | 0.47121 | 0.0 | 5.14 Comm | 0.32225 | 0.32225 | 0.32225 | 0.0 | 3.52 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.02 Other | | 0.6871 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 78 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 : 1693591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693591 -185.51294 -185.51294 15.566282 1.427118 -24.25873 69.530458 -185.51294 0 1693600 -185.51348 -185.51348 16.260785 35.687675 15.258227 -2.1635474 -185.51348 0 1693700 -185.51379 -185.51379 -0.54161862 -0.47451251 -0.31313923 -0.83720412 -185.51379 0 1693800 -185.51381 -185.51381 0.076319245 0.040473739 0.10119413 0.087289871 -185.51381 0 1693900 -185.51381 -185.51381 0.024276278 0.15947487 -0.013578676 -0.073067361 -185.51381 0 1694000 -185.51381 -185.51381 0.0097579654 -0.013077484 -0.032913646 0.075265027 -185.51381 0 1694100 -185.51381 -185.51381 1.9338283e-06 1.763406e-07 2.022459e-06 3.6026853e-06 -185.51381 0 1694200 -185.51381 -185.51381 -1.7565455e-08 2.7802448e-08 -4.4878569e-07 3.6828687e-07 -185.51381 0 1694300 -185.51381 -185.51381 -1.9481787e-08 -1.450639e-08 -2.7839807e-08 -1.6099163e-08 -185.51381 0 1694400 -185.51381 -185.51381 2.3480601e-10 5.5422209e-10 -9.4060893e-10 1.0908049e-09 -185.51381 0 1694446 -185.51381 -185.51381 1.4129505e-09 4.2454458e-11 1.4595247e-09 2.7368723e-09 -185.51381 0 Loop time of 11.2938 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.512939602 -185.513811258 -185.513811258 Force two-norm initial, final = 0.31233 1.3132e-11 Force max component initial, final = 0.289886 1.1409e-11 Final line search alpha, max atom move = 1 1.1409e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7327 | 9.7327 | 9.7327 | 0.0 | 86.18 Neigh | 0.51219 | 0.51219 | 0.51219 | 0.0 | 4.54 Comm | 0.39807 | 0.39807 | 0.39807 | 0.0 | 3.52 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.042622 | 0.042622 | 0.042622 | 0.0 | 0.38 Other | | 0.6079 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 1694446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694446 -185.46033 -185.46033 17.982472 -17.209287 -21.346509 92.503211 -185.46033 0 1694500 -185.46166 -185.46166 0.83460796 2.3477063 -5.2238847 5.3800023 -185.46166 0 1694600 -185.46172 -185.46172 0.9994335 1.0992637 1.3911925 0.50784428 -185.46172 0 1694700 -185.46175 -185.46175 0.49606624 0.84554537 0.76840901 -0.12575566 -185.46175 0 1694800 -185.46175 -185.46175 -0.011130426 -0.019492259 -0.010971049 -0.0029279715 -185.46175 0 1694900 -185.46175 -185.46175 -0.019854391 -0.01742319 -0.036188867 -0.0059511162 -185.46175 0 1695000 -185.46175 -185.46175 -3.7774291e-05 -3.8640849e-05 -0.00014481343 7.0131404e-05 -185.46175 0 1695062 -185.46175 -185.46175 -7.3288331e-05 0.00015765213 -0.00050402644 0.00012650932 -185.46175 0 Loop time of 9.09493 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.460327631 -185.461749931 -185.461749931 Force two-norm initial, final = 0.409307 2.27516e-06 Force max component initial, final = 0.385737 2.10226e-06 Final line search alpha, max atom move = 1 2.10226e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1035 | 7.1035 | 7.1035 | 0.0 | 78.10 Neigh | 1.1828 | 1.1828 | 1.1828 | 0.0 | 13.00 Comm | 0.29861 | 0.29861 | 0.29861 | 0.0 | 3.28 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.01 Other | | 0.5084 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 274 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695062 -185.39824 -185.39824 31.651044 -22.775709 -11.497089 129.22593 -185.39824 0 1695100 -185.40032 -185.40032 -0.70933721 5.7569092 -3.5078688 -4.3770521 -185.40032 0 1695200 -185.40059 -185.40059 2.85087 4.5628009 3.5085771 0.4812319 -185.40059 0 1695300 -185.40067 -185.40067 1.873735 4.281985 4.8894269 -3.5502069 -185.40067 0 1695400 -185.4007 -185.4007 1.03431 1.7982187 0.29268154 1.0120298 -185.4007 0 1695500 -185.40071 -185.40071 -0.0011802608 0.045564802 0.0053101294 -0.054415714 -185.40071 0 1695600 -185.40071 -185.40071 -0.0023822202 0.0032758023 0.0034527074 -0.01387517 -185.40071 0 1695700 -185.40071 -185.40071 -0.00016484028 -0.00017888535 -0.00014443152 -0.00017120397 -185.40071 0 1695768 -185.40071 -185.40071 2.5142148e-08 6.7497225e-07 -1.1362304e-06 5.3668464e-07 -185.40071 0 Loop time of 10.9029 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.398239036 -185.400706621 -185.400706621 Force two-norm initial, final = 0.556966 8.35149e-08 Force max component initial, final = 0.538958 1.93115e-08 Final line search alpha, max atom move = 0.5 9.65576e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.217 | 8.217 | 8.217 | 0.0 | 75.37 Neigh | 1.7475 | 1.7475 | 1.7475 | 0.0 | 16.03 Comm | 0.45956 | 0.45956 | 0.45956 | 0.0 | 4.21 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.01 Other | | 0.4771 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 414 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695768 -185.33218 -185.33218 29.458851 -33.385724 -4.7221244 126.4844 -185.33218 0 1695800 -185.33436 -185.33436 3.4626792 4.7855065 3.1039029 2.4986284 -185.33436 0 1695900 -185.33458 -185.33458 2.620424 0.89136216 0.92821317 6.0416968 -185.33458 0 1696000 -185.33459 -185.33459 0.55701261 -0.0097104349 0.036188061 1.6445602 -185.33459 0 1696100 -185.3346 -185.3346 0.50813605 0.14082163 0.039226885 1.3443596 -185.3346 0 1696200 -185.3346 -185.3346 -0.042407798 -0.0092486337 -0.037966967 -0.080007794 -185.3346 0 1696300 -185.3346 -185.3346 0.094849752 0.053496628 0.036676225 0.1943764 -185.3346 0 1696400 -185.3346 -185.3346 0.0011802896 -0.021868846 -0.020360032 0.045769747 -185.3346 0 1696500 -185.3346 -185.3346 0.00031828611 0.015685455 0.0028239962 -0.017554593 -185.3346 0 1696600 -185.3346 -185.3346 1.4441221e-08 -5.6308034e-07 -6.8269182e-08 6.7467318e-07 -185.3346 0 1696700 -185.3346 -185.3346 -1.5532166e-08 2.3301806e-09 -2.5743884e-08 -2.3182794e-08 -185.3346 0 1696800 -185.3346 -185.3346 7.9334478e-10 6.7775235e-10 9.8624884e-10 7.1603315e-10 -185.3346 0 1696832 -185.3346 -185.3346 -2.4660087e-09 -4.1639583e-09 -7.7075011e-10 -2.4633177e-09 -185.3346 0 Loop time of 14.9823 on 1 procs for 1064 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.332180142 -185.334599791 -185.334599791 Force two-norm initial, final = 0.554959 2.0507e-11 Force max component initial, final = 0.527729 1.7382e-11 Final line search alpha, max atom move = 1 1.7382e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.135 | 12.135 | 12.135 | 0.0 | 80.99 Neigh | 1.4921 | 1.4921 | 1.4921 | 0.0 | 9.96 Comm | 0.42761 | 0.42761 | 0.42761 | 0.0 | 2.85 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.034815 | 0.034815 | 0.034815 | 0.0 | 0.23 Other | | 0.8926 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 338 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696832 -185.26447 -185.26447 28.167122 -41.218603 -1.8048446 127.52481 -185.26447 0 1696900 -185.26685 -185.26685 -1.3537378 -2.7482877 1.7218605 -3.0347863 -185.26685 0 1697000 -185.26693 -185.26693 -0.20546167 -0.38726037 0.68650254 -0.91562719 -185.26693 0 1697100 -185.26693 -185.26693 0.046551611 0.14921841 0.10732512 -0.1168887 -185.26693 0 1697200 -185.26693 -185.26693 0.041779029 0.13708087 0.066538727 -0.078282512 -185.26693 0 1697300 -185.26693 -185.26693 0.0088431734 0.040471669 -0.088629471 0.074687323 -185.26693 0 1697400 -185.26693 -185.26693 -0.013663924 0.0019507339 -0.021687318 -0.021255188 -185.26693 0 1697500 -185.26693 -185.26693 0.00052466556 0.00024686686 0.00050821946 0.00081891034 -185.26693 0 1697565 -185.26693 -185.26693 -1.1897923e-05 -1.7006919e-05 -6.3379088e-06 -1.2348941e-05 -185.26693 0 Loop time of 9.81009 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.264469433 -185.26692816 -185.26692816 Force two-norm initial, final = 0.568371 4.3717e-07 Force max component initial, final = 0.532216 9.02705e-08 Final line search alpha, max atom move = 0.5 4.51352e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5984 | 8.5984 | 8.5984 | 0.0 | 87.65 Neigh | 0.34996 | 0.34996 | 0.34996 | 0.0 | 3.57 Comm | 0.24562 | 0.24562 | 0.24562 | 0.0 | 2.50 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.017905 | 0.017905 | 0.017905 | 0.0 | 0.18 Other | | 0.5979 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697565 -185.19864 -185.19864 21.688819 -51.624483 -4.3449623 121.0359 -185.19864 0 1697600 -185.2006 -185.2006 -2.7938458 2.1282862 -6.2958835 -4.2139402 -185.2006 0 1697700 -185.20081 -185.20081 4.1268573 3.7830729 3.5573375 5.0401616 -185.20081 0 1697800 -185.20085 -185.20085 2.4927597 3.5101443 3.0003813 0.96775367 -185.20085 0 1697900 -185.20086 -185.20086 1.0369873 1.2357964 1.5598051 0.31536031 -185.20086 0 1698000 -185.20087 -185.20087 -0.16053807 -0.14426344 -0.1504687 -0.18688206 -185.20087 0 1698100 -185.20087 -185.20087 0.027581474 -0.071883181 0.024463681 0.13016392 -185.20087 0 1698200 -185.20087 -185.20087 0.071980401 0.071263062 0.080869303 0.063808836 -185.20087 0 1698300 -185.20087 -185.20087 -0.049904175 -0.020057377 -0.0093833207 -0.12027183 -185.20087 0 1698400 -185.20087 -185.20087 0.076135003 0.086802054 0.079265052 0.062337904 -185.20087 0 1698500 -185.20087 -185.20087 -0.0084503391 -0.018564717 -0.028318049 0.021531749 -185.20087 0 1698600 -185.20087 -185.20087 -0.0051498167 -0.013439303 -0.010809547 0.0087993996 -185.20087 0 1698700 -185.20087 -185.20087 -0.10577266 0.010737248 -0.27200463 -0.056050594 -185.20087 0 1698800 -185.20087 -185.20087 0.0074603026 -0.007914618 0.017527641 0.012767885 -185.20087 0 1698900 -185.20087 -185.20087 0.0024285053 0.0061568497 -0.00060755205 0.0017362182 -185.20087 0 1699000 -185.20087 -185.20087 0.00053499032 0.00062019081 0.00027980919 0.00070497095 -185.20087 0 1699035 -185.20087 -185.20087 8.5889344e-05 0.00019457384 0.00027719027 -0.00021409608 -185.20087 0 Loop time of 20.9317 on 1 procs for 1470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.198638662 -185.200867385 -185.200867385 Force two-norm initial, final = 0.558106 2.16455e-06 Force max component initial, final = 0.505272 1.15732e-06 Final line search alpha, max atom move = 1 1.15732e-06 Iterations, force evaluations = 1470 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.653 | 16.653 | 16.653 | 0.0 | 79.56 Neigh | 2.3613 | 2.3613 | 2.3613 | 0.0 | 11.28 Comm | 0.50069 | 0.50069 | 0.50069 | 0.0 | 2.39 Output | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.00 Modify | 0.0030591 | 0.0030591 | 0.0030591 | 0.0 | 0.01 Other | | 1.413 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 518 Dangerous builds = 443 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699035 -185.13815 -185.13815 23.810954 -52.338519 -6.1732874 129.94467 -185.13815 0 1699100 -185.14026 -185.14026 0.63115405 -0.54975737 0.97162133 1.4715982 -185.14026 0 1699200 -185.14032 -185.14032 -0.48334612 -1.4753171 1.3699813 -1.3447026 -185.14032 0 1699300 -185.14033 -185.14033 -0.044158678 -0.032750051 -0.054271807 -0.045454176 -185.14033 0 1699400 -185.14033 -185.14033 0.046728124 0.11123725 0.063907903 -0.034960785 -185.14033 0 1699500 -185.14033 -185.14033 -0.0094376611 0.032983409 0.039035133 -0.10033153 -185.14033 0 1699600 -185.14033 -185.14033 0.012290967 0.014369101 0.073807282 -0.051303483 -185.14033 0 1699700 -185.14033 -185.14033 0.00064932718 -0.0097788834 0.024083359 -0.012356494 -185.14033 0 1699800 -185.14033 -185.14033 0.0011087378 0.0073791842 0.0028645115 -0.0069174824 -185.14033 0 1699900 -185.14033 -185.14033 0.00054107574 -0.0038488 -0.0008828299 0.0063548571 -185.14033 0 1700000 -185.14033 -185.14033 7.104454e-05 0.00018187469 8.6888751e-05 -5.5629824e-05 -185.14033 0 1700100 -185.14033 -185.14033 2.0118231e-07 -3.2604272e-05 2.1051994e-05 1.2155825e-05 -185.14033 0 1700133 -185.14033 -185.14033 -6.0041736e-07 7.6126395e-05 -6.5879581e-05 -1.2048066e-05 -185.14033 0 Loop time of 14.4753 on 1 procs for 1098 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.138151003 -185.14032994 -185.14032994 Force two-norm initial, final = 0.592536 4.73913e-07 Force max component initial, final = 0.542584 3.18027e-07 Final line search alpha, max atom move = 1 3.18027e-07 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 84.23 Neigh | 0.65938 | 0.65938 | 0.65938 | 0.0 | 4.56 Comm | 0.44873 | 0.44873 | 0.44873 | 0.0 | 3.10 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0022364 | 0.0022364 | 0.0022364 | 0.0 | 0.02 Other | | 1.172 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 153 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700133 -185.08563 -185.08563 17.000335 -51.520646 -1.1483303 103.66998 -185.08563 0 1700200 -185.08717 -185.08717 -4.0780665 -11.432651 -2.7314085 1.9298594 -185.08717 0 1700300 -185.08724 -185.08724 1.0141398 1.8523924 2.0363074 -0.84628056 -185.08724 0 1700400 -185.08727 -185.08727 2.2780282 3.2680046 2.930881 0.63519897 -185.08727 0 1700500 -185.08729 -185.08729 -0.15068075 -0.12459783 -0.17800475 -0.14943968 -185.08729 0 1700600 -185.08729 -185.08729 -0.24519678 -0.10137939 -0.13621134 -0.49799961 -185.08729 0 1700700 -185.08729 -185.08729 -0.044465528 0.17909417 0.09397737 -0.40646813 -185.08729 0 1700800 -185.08729 -185.08729 0.049829982 -0.014917192 0.0094181128 0.15498903 -185.08729 0 1700900 -185.08729 -185.08729 -0.0084864162 0.02948101 -0.030514669 -0.024425589 -185.08729 0 1701000 -185.08729 -185.08729 -0.012957762 0.019139737 -0.022607615 -0.035405409 -185.08729 0 1701100 -185.08729 -185.08729 0.0014268533 0.0021352515 0.00051521393 0.0016300945 -185.08729 0 1701200 -185.08729 -185.08729 -6.5269894e-05 -0.00080940665 -0.00078066585 0.0013942628 -185.08729 0 1701207 -185.08729 -185.08729 0.0005401639 0.00027863563 0.00035449838 0.00098735768 -185.08729 0 Loop time of 16.1453 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.08562907 -185.087289477 -185.087289477 Force two-norm initial, final = 0.489956 1.13803e-05 Force max component initial, final = 0.432995 4.1233e-06 Final line search alpha, max atom move = 1 4.1233e-06 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.201 | 12.201 | 12.201 | 0.0 | 75.57 Neigh | 2.6562 | 2.6562 | 2.6562 | 0.0 | 16.45 Comm | 0.45901 | 0.45901 | 0.45901 | 0.0 | 2.84 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0022395 | 0.0022395 | 0.0022395 | 0.0 | 0.01 Other | | 0.8259 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 551 Dangerous builds = 477 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701207 -185.04189 -185.04189 7.7661096 -47.378875 -6.7666827 77.443886 -185.04189 0 1701300 -185.04282 -185.04282 1.6692633 -0.077000582 0.5027107 4.5820798 -185.04282 0 1701400 -185.04285 -185.04285 0.50950797 0.74410372 1.7449452 -0.96052504 -185.04285 0 1701500 -185.04285 -185.04285 -0.05039299 -0.043801532 0.019055273 -0.12643271 -185.04285 0 1701600 -185.04285 -185.04285 0.099177011 0.12610312 0.06559217 0.10583575 -185.04285 0 1701700 -185.04285 -185.04285 0.041008678 0.067719463 -0.0031618029 0.058468374 -185.04285 0 1701800 -185.04285 -185.04285 0.038258039 0.040867797 0.052301732 0.021604588 -185.04285 0 1701900 -185.04285 -185.04285 0.024056472 0.023061309 0.040415532 0.0086925759 -185.04285 0 1702000 -185.04285 -185.04285 -0.0032978013 -0.0024616772 -0.0045156498 -0.0029160769 -185.04285 0 1702100 -185.04285 -185.04285 0.00013943852 0.0002489314 0.00040376239 -0.00023437822 -185.04285 0 1702200 -185.04285 -185.04285 1.3108522e-05 -9.1372434e-05 -0.00017767545 0.00030837345 -185.04285 0 1702300 -185.04285 -185.04285 3.5462671e-06 -2.0503933e-06 1.7411299e-06 1.0948065e-05 -185.04285 0 1702400 -185.04285 -185.04285 6.9721463e-07 3.3775689e-07 2.7500258e-07 1.4788844e-06 -185.04285 0 1702433 -185.04285 -185.04285 -4.2356461e-07 8.6968772e-09 -3.7869564e-07 -9.0069508e-07 -185.04285 0 Loop time of 16.3434 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 = -185.041888842 -185.0428489 -185.0428489 Force two-norm initial, final = 0.385861 4.13222e-09 Force max component initial, final = 0.323541 3.76228e-09 Final line search alpha, max atom move = 1 3.76228e-09 Iterations, force evaluations = 1226 2451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.707 | 13.707 | 13.707 | 0.0 | 83.87 Neigh | 1.0028 | 1.0028 | 1.0028 | 0.0 | 6.14 Comm | 0.38977 | 0.38977 | 0.38977 | 0.0 | 2.38 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.0024631 | 0.0024631 | 0.0024631 | 0.0 | 0.02 Other | | 1.241 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 208 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702433 -185.00755 -185.00755 8.3556608 -35.477647 0.64330844 59.901321 -185.00755 0 1702500 -185.0081 -185.0081 1.5755339 2.5387564 3.5444471 -1.3566018 -185.0081 0 1702600 -185.00811 -185.00811 1.8914698 2.7146425 2.4511469 0.50861997 -185.00811 0 1702700 -185.00812 -185.00812 0.92918944 1.2213448 1.3192926 0.2469309 -185.00812 0 1702800 -185.00813 -185.00813 -0.00092496771 0.001842992 -0.11459242 0.10997452 -185.00813 0 1702900 -185.00813 -185.00813 -0.022461473 -0.07927509 0.00083339184 0.01105728 -185.00813 0 1703000 -185.00813 -185.00813 -0.013392609 -0.02161746 -0.014804072 -0.0037562956 -185.00813 0 1703100 -185.00813 -185.00813 -0.014231926 -0.0062022735 -0.023054151 -0.013439352 -185.00813 0 1703200 -185.00813 -185.00813 -0.00018485581 -0.00040252669 0.00047219146 -0.00062423221 -185.00813 0 1703300 -185.00813 -185.00813 -1.0330064e-05 3.2587365e-05 -1.8955055e-05 -4.4622502e-05 -185.00813 0 1703392 -185.00813 -185.00813 -3.6040325e-06 1.5167285e-09 -3.5774607e-06 -7.2361537e-06 -185.00813 0 Loop time of 13.8077 on 1 procs for 959 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 = -185.007549064 -185.008125445 -185.008125445 Force two-norm initial, final = 0.295349 3.44079e-08 Force max component initial, final = 0.250278 3.02311e-08 Final line search alpha, max atom move = 1 3.02311e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 80.26 Neigh | 1.5417 | 1.5417 | 1.5417 | 0.0 | 11.17 Comm | 0.40336 | 0.40336 | 0.40336 | 0.0 | 2.92 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.022379 | 0.022379 | 0.022379 | 0.0 | 0.16 Other | | 0.7582 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 370 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703392 -184.98404 -184.98404 8.4232503 -24.310498 -0.47165229 50.051901 -184.98404 0 1703400 -184.98426 -184.98426 -1.0032502 -4.2761018 13.256156 -11.989805 -184.98426 0 1703500 -184.98437 -184.98437 0.81866748 0.53725198 0.43807951 1.480671 -184.98437 0 1703600 -184.98437 -184.98437 -0.052725514 -0.22094066 -0.01874254 0.081506654 -184.98437 0 1703700 -184.98437 -184.98437 0.012295245 -0.078021598 0.21040953 -0.095502194 -184.98437 0 1703800 -184.98437 -184.98437 -0.059244084 -0.091741237 -0.031876916 -0.054114098 -184.98437 0 1703900 -184.98437 -184.98437 0.0034006856 0.0030201912 0.0024675095 0.004714356 -184.98437 0 1704000 -184.98437 -184.98437 0.00035306209 0.00017911797 0.00013864937 0.00074141893 -184.98437 0 1704018 -184.98437 -184.98437 0.00011150016 0.00088385897 -0.0014035833 0.00085422476 -184.98437 0 Loop time of 8.29898 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.984042312 -184.984371512 -184.984371512 Force two-norm initial, final = 0.235287 8.55223e-06 Force max component initial, final = 0.209147 5.86551e-06 Final line search alpha, max atom move = 1 5.86551e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1181 | 7.1181 | 7.1181 | 0.0 | 85.77 Neigh | 0.47353 | 0.47353 | 0.47353 | 0.0 | 5.71 Comm | 0.19713 | 0.19713 | 0.19713 | 0.0 | 2.38 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.02 Other | | 0.5087 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704018 -184.9718 -184.9718 4.3625015 -14.830122 -0.22223866 28.139865 -184.9718 0 1704100 -184.9719 -184.9719 0.60940471 0.52996877 1.8767361 -0.57849077 -184.9719 0 1704200 -184.9719 -184.9719 -0.041854556 0.22123912 0.2239701 -0.5707729 -184.9719 0 1704300 -184.9719 -184.9719 0.09583307 0.0041457902 0.2809128 0.0024406174 -184.9719 0 1704400 -184.9719 -184.9719 0.027892226 -0.0019703481 0.0084713468 0.077175678 -184.9719 0 1704500 -184.9719 -184.9719 0.013499429 0.043493328 -0.030107501 0.027112458 -184.9719 0 1704600 -184.9719 -184.9719 -0.0027274162 -0.019041662 -0.0026568666 0.01351628 -184.9719 0 1704687 -184.9719 -184.9719 -2.5394996e-06 -2.2796923e-05 2.0182138e-05 -5.0037133e-06 -184.9719 0 Loop time of 8.47625 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 = linesearch alpha is zero Energy initial, next-to-last, final = -184.971796884 -184.971904294 -184.971904294 Force two-norm initial, final = 0.134398 1.1986e-06 Force max component initial, final = 0.117599 3.39962e-07 Final line search alpha, max atom move = 0.5 1.69981e-07 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5659 | 7.5659 | 7.5659 | 0.0 | 89.26 Neigh | 0.11401 | 0.11401 | 0.11401 | 0.0 | 1.35 Comm | 0.19049 | 0.19049 | 0.19049 | 0.0 | 2.25 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.02 Other | | 0.6043 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 1704687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704687 -184.97078 -184.97078 -1.6781613 -7.3472277 0.16719061 2.1455532 -184.97078 0 1704700 -184.97078 -184.97078 -0.28785355 -0.15555623 -0.49723597 -0.21076843 -184.97078 0 1704800 -184.97078 -184.97078 -0.26968904 -0.19966517 -0.46541488 -0.14398706 -184.97078 0 1704900 -184.97078 -184.97078 0.063308515 0.034052264 0.1034627 0.052410579 -184.97078 0 1705000 -184.97078 -184.97078 -0.14575779 -0.062103034 -0.21866149 -0.15650883 -184.97078 0 1705100 -184.97078 -184.97078 -0.0065875459 6.2908793e-05 -0.0084051924 -0.011420354 -184.97078 0 1705200 -184.97078 -184.97078 -1.2240291e-07 -0.00012825528 -0.00087713728 0.0010050254 -184.97078 0 1705266 -184.97078 -184.97078 0.00015763 0.00014585876 0.000166164 0.00016086724 -184.97078 0 Loop time of 7.24496 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 = -184.97077741 -184.970782814 -184.970782814 Force two-norm initial, final = 0.0323217 1.14436e-06 Force max component initial, final = 0.0307067 6.94442e-07 Final line search alpha, max atom move = 1 6.94442e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5818 | 6.5818 | 6.5818 | 0.0 | 90.85 Neigh | 0.065833 | 0.065833 | 0.065833 | 0.0 | 0.91 Comm | 0.15191 | 0.15191 | 0.15191 | 0.0 | 2.10 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.02 Other | | 0.444 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 1705266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705266 -184.98098 -184.98098 4.468472 16.086583 1.1457839 -3.826951 -184.98098 0 1705300 -184.98102 -184.98102 -0.059786415 -0.022561823 0.046427453 -0.20322488 -184.98102 0 1705400 -184.98102 -184.98102 -0.091489095 -0.19411856 -0.044356223 -0.035992502 -184.98102 0 1705500 -184.98102 -184.98102 0.0034767048 0.11294508 -0.12943593 0.026920961 -184.98102 0 1705600 -184.98102 -184.98102 -0.0503541 0.041860178 -0.11139596 -0.081526518 -184.98102 0 1705700 -184.98102 -184.98102 0.074744401 0.037360221 0.091054249 0.095818732 -184.98102 0 1705800 -184.98102 -184.98102 0.036657835 0.042018029 0.066563714 0.0013917602 -184.98102 0 1705900 -184.98102 -184.98102 0.0062249038 6.7499415e-05 0.0015072167 0.017099995 -184.98102 0 1706000 -184.98102 -184.98102 -0.0003629834 -0.0020682071 -0.0015708126 0.0025500696 -184.98102 0 1706100 -184.98102 -184.98102 -0.00024261291 0.00041679771 0.00020661025 -0.0013512467 -184.98102 0 1706200 -184.98102 -184.98102 -2.4151277e-06 2.1567402e-05 4.8506113e-06 -3.3663396e-05 -184.98102 0 1706300 -184.98102 -184.98102 -2.389144e-07 -3.1231712e-07 -2.9751474e-08 -3.7467461e-07 -184.98102 0 1706400 -184.98102 -184.98102 -1.0864532e-10 2.3754101e-08 9.2877018e-10 -2.5008807e-08 -184.98102 0 1706448 -184.98102 -184.98102 -3.3373749e-09 -6.1955021e-09 -6.8915814e-10 -3.1274646e-09 -184.98102 0 Loop time of 14.7908 on 1 procs for 1182 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.980984951 -184.98102144 -184.98102144 Force two-norm initial, final = 0.0706591 3.01679e-11 Force max component initial, final = 0.0672308 2.58919e-11 Final line search alpha, max atom move = 1 2.58919e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.381 | 13.381 | 13.381 | 0.0 | 90.47 Neigh | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.87 Comm | 0.24387 | 0.24387 | 0.24387 | 0.0 | 1.65 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.022805 | 0.022805 | 0.022805 | 0.0 | 0.15 Other | | 1.013 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 1706448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706448 -185.00239 -185.00239 0.4632888 31.659453 10.255968 -40.525554 -185.00239 0 1706500 -185.0026 -185.0026 -1.4007244 0.62360848 0.91059083 -5.7363724 -185.0026 0 1706600 -185.00262 -185.00262 0.26897551 0.59564961 0.37097078 -0.15969386 -185.00262 0 1706700 -185.00262 -185.00262 0.027076074 -0.022160838 -0.025123197 0.12851226 -185.00262 0 1706800 -185.00262 -185.00262 0.053327678 -0.035489137 0.077191092 0.11828108 -185.00262 0 1706856 -185.00262 -185.00262 -7.1200253e-05 -0.0010655457 0.00028671679 0.00056522816 -185.00262 0 Loop time of 5.52448 on 1 procs for 408 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 = -185.00239359 -185.002615961 -185.002615961 Force two-norm initial, final = 0.221234 8.59896e-06 Force max component initial, final = 0.169374 4.45271e-06 Final line search alpha, max atom move = 1 4.45271e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.382 | 4.382 | 4.382 | 0.0 | 79.32 Neigh | 0.40548 | 0.40548 | 0.40548 | 0.0 | 7.34 Comm | 0.24288 | 0.24288 | 0.24288 | 0.0 | 4.40 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.00 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.02 Other | | 0.4932 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 88 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 : 1706856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706856 -185.0346 -185.0346 -5.3586012 31.078117 5.7107366 -52.864658 -185.0346 0 1706900 -185.0351 -185.0351 -0.76773363 -0.16290718 -1.958281 -0.18201273 -185.0351 0 1707000 -185.03513 -185.03513 -0.24648043 -0.6838919 -0.29874292 0.24319352 -185.03513 0 1707100 -185.03513 -185.03513 -0.4490502 -0.31972947 -0.86467277 -0.16274835 -185.03513 0 1707200 -185.03513 -185.03513 -0.37115856 -0.02154218 -0.90143286 -0.19050063 -185.03513 0 1707300 -185.03513 -185.03513 -0.093095585 -0.064355392 0.037294078 -0.25222544 -185.03513 0 1707400 -185.03513 -185.03513 -0.024140061 0.030983347 -0.018880543 -0.084522986 -185.03513 0 1707500 -185.03513 -185.03513 0.03921844 0.10132145 0.026823769 -0.0104899 -185.03513 0 1707600 -185.03513 -185.03513 0.0035022051 -0.015150184 0.018881406 0.0067753931 -185.03513 0 1707700 -185.03513 -185.03513 0.0011748607 -0.020898256 0.023328181 0.0010946572 -185.03513 0 1707800 -185.03513 -185.03513 0.006557356 0.021470529 0.0088931144 -0.010691575 -185.03513 0 1707876 -185.03513 -185.03513 1.1013644e-06 2.3231316e-06 -1.0673535e-06 2.0483152e-06 -185.03513 0 Loop time of 13.2435 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.034599377 -185.035132547 -185.035132547 Force two-norm initial, final = 0.261451 9.30163e-07 Force max component initial, final = 0.22094 2.10969e-07 Final line search alpha, max atom move = 0.5 1.05485e-07 Iterations, force evaluations = 1020 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.538 | 11.538 | 11.538 | 0.0 | 87.12 Neigh | 0.45771 | 0.45771 | 0.45771 | 0.0 | 3.46 Comm | 0.348 | 0.348 | 0.348 | 0.0 | 2.63 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0020902 | 0.0020902 | 0.0020902 | 0.0 | 0.02 Other | | 0.8972 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 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 : 1707876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707876 -185.07688 -185.07688 -12.874977 34.471002 7.1242307 -80.220165 -185.07688 0 1707900 -185.07767 -185.07767 -3.511736 -0.95261138 -7.3642535 -2.2183431 -185.07767 0 1708000 -185.07778 -185.07778 -1.4562335 -0.31021844 -0.77228697 -3.2861952 -185.07778 0 1708100 -185.07781 -185.07781 -0.23269611 -0.16030197 -0.23120456 -0.30658181 -185.07781 0 1708200 -185.07781 -185.07781 0.11252469 0.20897829 0.13297368 -0.0043778928 -185.07781 0 1708300 -185.07781 -185.07781 0.039902059 0.02926017 0.075115799 0.015330207 -185.07781 0 1708400 -185.07781 -185.07781 0.0095771495 0.015581636 0.0090514827 0.0040983294 -185.07781 0 1708500 -185.07781 -185.07781 0.0002728938 0.00061603174 0.0002493691 -4.6719432e-05 -185.07781 0 1708547 -185.07781 -185.07781 -0.001030783 -0.0017417033 -0.00052140973 -0.00082923603 -185.07781 0 Loop time of 9.37296 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.076884999 -185.077806187 -185.077806187 Force two-norm initial, final = 0.370923 8.36977e-06 Force max component initial, final = 0.335225 7.27604e-06 Final line search alpha, max atom move = 1 7.27604e-06 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.694 | 7.694 | 7.694 | 0.0 | 82.09 Neigh | 1.0241 | 1.0241 | 1.0241 | 0.0 | 10.93 Comm | 0.25203 | 0.25203 | 0.25203 | 0.0 | 2.69 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.01 Other | | 0.4012 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 206 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 : 1708547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708547 -185.12719 -185.12719 -17.293887 40.369495 2.3194292 -94.570584 -185.12719 0 1708600 -185.12852 -185.12852 10.469964 8.2036506 9.0231028 14.183138 -185.12852 0 1708700 -185.12859 -185.12859 2.2773485 1.4738614 1.4244183 3.9337659 -185.12859 0 1708800 -185.12862 -185.12862 1.3492936 0.84647319 0.88136012 2.3200475 -185.12862 0 1708900 -185.12862 -185.12862 0.21949786 -3.5363258 1.9270521 2.2677673 -185.12862 0 1709000 -185.12863 -185.12863 -0.068651762 -0.047388903 -0.05528528 -0.1032811 -185.12863 0 1709100 -185.12863 -185.12863 0.076157912 0.056018836 0.083350663 0.089104237 -185.12863 0 1709200 -185.12863 -185.12863 0.034163564 0.057823898 0.17144114 -0.12677434 -185.12863 0 1709300 -185.12863 -185.12863 -0.0010097993 -0.018150184 -0.002463746 0.017584532 -185.12863 0 1709400 -185.12863 -185.12863 0.0038150994 -0.025906622 0.028874678 0.0084772422 -185.12863 0 1709500 -185.12863 -185.12863 -0.00036103305 -0.005748596 0.0045322726 0.0001332242 -185.12863 0 1709600 -185.12863 -185.12863 0.0013277042 0.0010885062 0.001557143 0.0013374633 -185.12863 0 1709700 -185.12863 -185.12863 -4.3339227e-07 1.752066e-05 1.2548491e-05 -3.1369328e-05 -185.12863 0 1709721 -185.12863 -185.12863 1.3607772e-09 -2.6525535e-08 -6.4158168e-09 3.7023684e-08 -185.12863 0 Loop time of 16.7307 on 1 procs for 1174 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.127188939 -185.128633652 -185.128633652 Force two-norm initial, final = 0.435818 2.20935e-09 Force max component initial, final = 0.395133 4.46568e-10 Final line search alpha, max atom move = 0.5 2.23284e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.569 | 13.569 | 13.569 | 0.0 | 81.10 Neigh | 1.835 | 1.835 | 1.835 | 0.0 | 10.97 Comm | 0.44276 | 0.44276 | 0.44276 | 0.0 | 2.65 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.022869 | 0.022869 | 0.022869 | 0.0 | 0.14 Other | | 0.8603 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 424 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709721 -185.18528 -185.18528 -15.7085 50.383784 8.8508053 -106.36009 -185.18528 0 1709800 -185.18692 -185.18692 4.709679 6.0913802 2.1544151 5.8832416 -185.18692 0 1709900 -185.187 -185.187 -1.8587654 -2.7513637 -2.9581978 0.13326541 -185.187 0 1710000 -185.18702 -185.18702 -1.4641064 -3.0270712 -2.6415378 1.2762899 -185.18702 0 1710100 -185.18703 -185.18703 0.083371174 0.13470653 -0.16411835 0.27952534 -185.18703 0 1710200 -185.18703 -185.18703 -0.67101976 -0.77563962 -0.50451621 -0.73290346 -185.18703 0 1710300 -185.18703 -185.18703 -0.0023357906 -0.033105044 -0.0066555336 0.032753206 -185.18703 0 1710400 -185.18703 -185.18703 -0.0015550496 0.0034403845 1.3488171e-05 -0.0081190214 -185.18703 0 1710500 -185.18703 -185.18703 0.00015748213 -0.00015531705 0.00044448747 0.00018327597 -185.18703 0 1710600 -185.18703 -185.18703 9.8923765e-07 1.256523e-06 5.6775425e-07 1.1434357e-06 -185.18703 0 1710643 -185.18703 -185.18703 -4.3010216e-07 -7.3771944e-07 -9.1950572e-07 3.6691867e-07 -185.18703 0 Loop time of 13.6863 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 = -185.185282926 -185.187034215 -185.187034215 Force two-norm initial, final = 0.499717 5.64209e-09 Force max component initial, final = 0.444265 3.84022e-09 Final line search alpha, max atom move = 1 3.84022e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.481 | 10.481 | 10.481 | 0.0 | 76.58 Neigh | 1.923 | 1.923 | 1.923 | 0.0 | 14.05 Comm | 0.43554 | 0.43554 | 0.43554 | 0.0 | 3.18 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0019238 | 0.0019238 | 0.0019238 | 0.0 | 0.01 Other | | 0.8442 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 442 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710643 -185.24878 -185.24878 -31.613994 36.355636 3.4110161 -134.60863 -185.24878 0 1710700 -185.25107 -185.25107 4.2840258 3.0838463 3.8516204 5.9166108 -185.25107 0 1710800 -185.25119 -185.25119 0.087935219 0.16468597 0.14481214 -0.04569245 -185.25119 0 1710900 -185.2512 -185.2512 0.50470006 0.81248418 0.28904579 0.4125702 -185.2512 0 1711000 -185.2512 -185.2512 0.039297703 0.48704446 -0.12458686 -0.24456449 -185.2512 0 1711100 -185.2512 -185.2512 -0.09590583 -0.073716144 -0.10389199 -0.11010936 -185.2512 0 1711200 -185.2512 -185.2512 -0.12028767 -0.11480519 -0.053003107 -0.19305471 -185.2512 0 1711300 -185.2512 -185.2512 0.0051911026 -0.012000397 0.054273364 -0.026699659 -185.2512 0 1711400 -185.25121 -185.25121 0.001393806 -0.039460057 0.038798293 0.0048431824 -185.25121 0 1711500 -185.25121 -185.25121 0.027666917 0.17177881 0.073609871 -0.16238793 -185.25121 0 1711600 -185.25121 -185.25121 -0.00076473581 -0.0046501048 -0.0037465008 0.0061023982 -185.25121 0 1711700 -185.25121 -185.25121 0.0002202939 0.00021792722 0.0002484546 0.00019449989 -185.25121 0 1711757 -185.25121 -185.25121 0.0026512925 0.0029490463 0.0027681948 0.0022366365 -185.25121 0 Loop time of 14.8916 on 1 procs for 1114 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.248781448 -185.251205125 -185.251205125 Force two-norm initial, final = 0.589634 1.93296e-05 Force max component initial, final = 0.562146 1.23086e-05 Final line search alpha, max atom move = 1 1.23086e-05 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.463 | 12.463 | 12.463 | 0.0 | 83.69 Neigh | 1.0855 | 1.0855 | 1.0855 | 0.0 | 7.29 Comm | 0.50287 | 0.50287 | 0.50287 | 0.0 | 3.38 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.02266 | 0.02266 | 0.02266 | 0.0 | 0.15 Other | | 0.8175 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 205 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 : 1711757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711757 -185.31599 -185.31599 -26.473603 39.600011 6.1341312 -125.15495 -185.31599 0 1711800 -185.31809 -185.31809 -0.67986004 -1.9794631 6.2369036 -6.2970206 -185.31809 0 1711900 -185.31828 -185.31828 -2.4829116 -4.4968113 -1.8616902 -1.0902332 -185.31828 0 1712000 -185.31834 -185.31834 -5.1727547 -6.8157609 -5.6935811 -3.0089222 -185.31834 0 1712100 -185.31838 -185.31838 0.054264721 0.04622042 0.05022923 0.066344514 -185.31838 0 1712200 -185.31838 -185.31838 0.12089998 0.17122938 0.14168286 0.049787711 -185.31838 0 1712300 -185.31838 -185.31838 -0.023151506 -0.032198153 -0.083033051 0.045776687 -185.31838 0 1712400 -185.31838 -185.31838 -0.015994742 0.074832046 -0.06819249 -0.054623782 -185.31838 0 1712500 -185.31838 -185.31838 0.077315148 0.12786784 0.041235612 0.062841995 -185.31838 0 1712600 -185.31838 -185.31838 0.0087568276 0.021625827 0.0075033837 -0.0028587275 -185.31838 0 1712700 -185.31838 -185.31838 -0.034875302 0.017327213 -0.081236895 -0.040716224 -185.31838 0 1712800 -185.31838 -185.31838 -0.00097854958 0.0057346073 -0.0018593301 -0.006810926 -185.31838 0 1712900 -185.31838 -185.31838 0.00040988161 0.00044090579 0.00044056985 0.00034816918 -185.31838 0 1712980 -185.31838 -185.31838 2.462562e-06 -3.15285e-05 -3.3503892e-05 7.2420078e-05 -185.31838 0 Loop time of 16.519 on 1 procs for 1223 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.315985379 -185.318380398 -185.318380398 Force two-norm initial, final = 0.556529 3.74294e-07 Force max component initial, final = 0.522479 3.02388e-07 Final line search alpha, max atom move = 1 3.02388e-07 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.867 | 13.867 | 13.867 | 0.0 | 83.94 Neigh | 1.0957 | 1.0957 | 1.0957 | 0.0 | 6.63 Comm | 0.51966 | 0.51966 | 0.51966 | 0.0 | 3.15 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0025461 | 0.0025461 | 0.0025461 | 0.0 | 0.02 Other | | 1.034 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22449 ave 22449 max 22449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22449 Ave neighs/atom = 193.526 Neighbor list builds = 260 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 : 1712980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712980 -185.38241 -185.38241 -32.083745 36.62351 -0.3921913 -132.48255 -185.38241 0 1713000 -185.38445 -185.38445 1.4257769 0.78449457 -4.2412968 7.7341329 -185.38445 0 1713100 -185.3848 -185.3848 2.8260266 4.2286245 4.495303 -0.2458476 -185.3848 0 1713200 -185.3849 -185.3849 1.3429301 3.1848468 3.1845712 -2.3406277 -185.3849 0 1713300 -185.38495 -185.38495 0.058959546 0.090973331 0.050971105 0.034934201 -185.38495 0 1713400 -185.38495 -185.38495 0.075560327 0.39022682 0.53117043 -0.69471627 -185.38495 0 1713500 -185.38495 -185.38495 -0.086097116 -0.21724997 -0.27194929 0.23090792 -185.38495 0 1713600 -185.38495 -185.38495 0.062573107 -0.0054943911 -0.033890911 0.22710462 -185.38495 0 1713700 -185.38495 -185.38495 -0.03004661 0.004911984 -0.042327876 -0.052723938 -185.38495 0 1713800 -185.38495 -185.38495 0.023755831 0.056827635 -0.042319744 0.056759601 -185.38495 0 1713900 -185.38495 -185.38495 0.013610584 -0.006678274 0.029944985 0.01756504 -185.38495 0 1714000 -185.38495 -185.38495 -0.0034328729 0.0084360466 -0.02459505 0.0058603845 -185.38495 0 1714100 -185.38495 -185.38495 -0.00011410657 0.0018343571 -0.0010170731 -0.0011596038 -185.38495 0 1714107 -185.38495 -185.38495 0.00027783974 -0.0032801844 0.00048355287 0.0036301507 -185.38495 0 Loop time of 16.2242 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 = -185.38240972 -185.384954043 -185.384954043 Force two-norm initial, final = 0.581318 2.07752e-05 Force max component initial, final = 0.552919 1.51531e-05 Final line search alpha, max atom move = 1 1.51531e-05 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.591 | 12.591 | 12.591 | 0.0 | 77.61 Neigh | 2.0455 | 2.0455 | 2.0455 | 0.0 | 12.61 Comm | 0.53118 | 0.53118 | 0.53118 | 0.0 | 3.27 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.002362 | 0.002362 | 0.002362 | 0.0 | 0.01 Other | | 1.054 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 436 Dangerous builds = 372 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714107 -185.44511 -185.44511 -20.436624 32.417618 14.953278 -108.68077 -185.44511 0 1714200 -185.44703 -185.44703 5.2139665 9.9715507 2.5030934 3.1672554 -185.44703 0 1714300 -185.44707 -185.44707 -1.7530788 0.039646605 -0.68253768 -4.6163453 -185.44707 0 1714400 -185.44712 -185.44712 -0.75142681 -0.052856117 -0.23214239 -1.9692819 -185.44712 0 1714500 -185.44712 -185.44712 0.53561434 0.27296041 0.067322934 1.2665597 -185.44712 0 1714600 -185.44712 -185.44712 -0.072059031 -0.0003981709 -0.11488387 -0.10089505 -185.44712 0 1714700 -185.44712 -185.44712 0.0028353291 0.0013075883 0.0022126708 0.0049857283 -185.44712 0 1714721 -185.44712 -185.44712 -0.0013899503 -0.0044131364 -0.0081395533 0.0083828389 -185.44712 0 Loop time of 9.78712 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.445112015 -185.447119586 -185.447119586 Force two-norm initial, final = 0.484931 5.94312e-05 Force max component initial, final = 0.453424 3.49811e-05 Final line search alpha, max atom move = 1 3.49811e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9025 | 6.9025 | 6.9025 | 0.0 | 70.53 Neigh | 1.9337 | 1.9337 | 1.9337 | 0.0 | 19.76 Comm | 0.45223 | 0.45223 | 0.45223 | 0.0 | 4.62 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.22 Other | | 0.4767 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 428 Dangerous builds = 354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714721 -185.49948 -185.49948 -17.668896 22.412554 18.016671 -93.435914 -185.49948 0 1714800 -185.50089 -185.50089 2.2679076 1.3256205 -1.6025081 7.0806104 -185.50089 0 1714900 -185.50096 -185.50096 0.65757939 0.48256673 -0.15404372 1.6442152 -185.50096 0 1715000 -185.50098 -185.50098 -0.0344273 -0.0076627364 -0.048014964 -0.047604198 -185.50098 0 1715100 -185.50099 -185.50099 0.033427933 -0.021257177 0.057352382 0.064188595 -185.50099 0 1715200 -185.50099 -185.50099 0.02523897 0.038951654 0.00097897736 0.035786277 -185.50099 0 1715300 -185.50099 -185.50099 0.00086302364 0.004533627 -0.003920237 0.0019756809 -185.50099 0 1715379 -185.50099 -185.50099 -0.00014472863 -0.00047275595 -2.4638628e-06 4.1033917e-05 -185.50099 0 Loop time of 9.38055 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.499484343 -185.50098556 -185.50098556 Force two-norm initial, final = 0.414522 1.99139e-06 Force max component initial, final = 0.389729 1.97123e-06 Final line search alpha, max atom move = 1 1.97123e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4966 | 7.4966 | 7.4966 | 0.0 | 79.92 Neigh | 1.0215 | 1.0215 | 1.0215 | 0.0 | 10.89 Comm | 0.43247 | 0.43247 | 0.43247 | 0.0 | 4.61 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.01 Other | | 0.4284 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 236 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 : 1715379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715379 -185.54231 -185.54231 -13.957104 8.2528662 22.607836 -72.732013 -185.54231 0 1715400 -185.54308 -185.54308 2.1122511 1.1908395 1.5692748 3.576639 -185.54308 0 1715500 -185.54322 -185.54322 0.50686505 0.67781181 0.88860348 -0.045820138 -185.54322 0 1715600 -185.54323 -185.54323 0.0077321918 0.03893966 0.10675112 -0.12249421 -185.54323 0 1715700 -185.54323 -185.54323 -0.013861276 -0.068388179 -0.077128993 0.10393334 -185.54323 0 1715800 -185.54323 -185.54323 -0.030569528 -0.088312719 -0.011218539 0.0078226748 -185.54323 0 1715900 -185.54323 -185.54323 0.00059395721 -0.0067632739 -0.0067487862 0.015293932 -185.54323 0 1716000 -185.54323 -185.54323 0.0076283196 0.0038767724 0.0050873592 0.013920827 -185.54323 0 1716100 -185.54323 -185.54323 0.0022422997 0.0036283477 0.0043086878 -0.0012101362 -185.54323 0 1716200 -185.54323 -185.54323 -0.0099255136 -0.034753375 -0.0053166286 0.010293463 -185.54323 0 1716300 -185.54323 -185.54323 0.0019131923 0.00016498788 0.0056474706 -7.2881719e-05 -185.54323 0 1716400 -185.54323 -185.54323 0.0034890407 0.0038681264 -0.0048742986 0.011473294 -185.54323 0 1716500 -185.54323 -185.54323 -1.0147385e-05 -7.7451712e-06 -2.5367549e-06 -2.0160229e-05 -185.54323 0 1716600 -185.54323 -185.54323 -1.2353732e-08 -1.1123874e-08 -1.474519e-08 -1.1192132e-08 -185.54323 0 1716700 -185.54323 -185.54323 9.5907743e-10 2.6933071e-10 1.324694e-09 1.2832076e-09 -185.54323 0 1716776 -185.54323 -185.54323 -8.0057247e-11 -1.2318707e-09 -4.4121083e-10 1.4329098e-09 -185.54323 0 Loop time of 18.1367 on 1 procs for 1397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.542308218 -185.543233655 -185.543233655 Force two-norm initial, final = 0.324775 8.38408e-12 Force max component initial, final = 0.30332 5.97671e-12 Final line search alpha, max atom move = 1 5.97671e-12 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.562 | 15.562 | 15.562 | 0.0 | 85.80 Neigh | 0.87917 | 0.87917 | 0.87917 | 0.0 | 4.85 Comm | 0.48454 | 0.48454 | 0.48454 | 0.0 | 2.67 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.0028214 | 0.0028214 | 0.0028214 | 0.0 | 0.02 Other | | 1.208 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 155 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 : 1716776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716776 -185.57128 -185.57128 -9.6888247 -11.146446 30.165182 -48.08521 -185.57128 0 1716800 -185.57163 -185.57163 -2.2317976 -1.1313088 -5.458017 -0.10606691 -185.57163 0 1716900 -185.57169 -185.57169 -1.8801735 -1.7074284 -2.9064777 -1.0266143 -185.57169 0 1717000 -185.5717 -185.5717 0.41484576 0.43805269 0.28562647 0.52085812 -185.5717 0 1717100 -185.57171 -185.57171 0.2105315 0.29906945 0.22490848 0.10761659 -185.57171 0 1717200 -185.57171 -185.57171 0.0055942547 0.039042814 0.072525497 -0.094785546 -185.57171 0 1717300 -185.57171 -185.57171 0.0017313676 -0.00046253589 0.002984533 0.0026721058 -185.57171 0 1717400 -185.57171 -185.57171 -4.8768109e-05 -5.260761e-05 -4.9215431e-05 -4.4481286e-05 -185.57171 0 1717500 -185.57171 -185.57171 -2.9492521e-06 -2.4013958e-06 -3.5322222e-06 -2.9141381e-06 -185.57171 0 1717538 -185.57171 -185.57171 8.3948812e-07 7.8282182e-07 9.4425592e-07 7.9138662e-07 -185.57171 0 Loop time of 10.3408 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.571284195 -185.571705364 -185.571705364 Force two-norm initial, final = 0.24433 6.83731e-09 Force max component initial, final = 0.200504 3.93633e-09 Final line search alpha, max atom move = 1 3.93633e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7347 | 8.7347 | 8.7347 | 0.0 | 84.47 Neigh | 0.81817 | 0.81817 | 0.81817 | 0.0 | 7.91 Comm | 0.32314 | 0.32314 | 0.32314 | 0.0 | 3.12 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.02 Other | | 0.463 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 178 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 : 1717538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717538 -185.58452 -185.58452 -2.5764991 -23.081784 36.022497 -20.67021 -185.58452 0 1717600 -185.58462 -185.58462 -0.83604563 -0.17898812 -1.1020548 -1.227094 -185.58462 0 1717700 -185.58462 -185.58462 -0.11190579 0.0012203903 -0.31705539 -0.019882371 -185.58462 0 1717800 -185.58462 -185.58462 -0.097541065 -0.049122604 -0.1710691 -0.072431494 -185.58462 0 1717900 -185.58462 -185.58462 -0.48137242 -0.56367359 -0.1655072 -0.71493647 -185.58462 0 1718000 -185.58462 -185.58462 0.00040847325 0.0041463311 -0.0013832266 -0.0015376848 -185.58462 0 1718025 -185.58462 -185.58462 -4.0252309e-05 0.0003019835 -0.00019785008 -0.00022489036 -185.58462 0 Loop time of 6.25332 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 = -185.584516047 -185.584620074 -185.584620074 Force two-norm initial, final = 0.198861 2.5851e-06 Force max component initial, final = 0.150193 1.25925e-06 Final line search alpha, max atom move = 1 1.25925e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5155 | 5.5155 | 5.5155 | 0.0 | 88.20 Neigh | 0.1571 | 0.1571 | 0.1571 | 0.0 | 2.51 Comm | 0.18599 | 0.18599 | 0.18599 | 0.0 | 2.97 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.02 Other | | 0.3935 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 36 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 : 1718025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718025 -185.58219 -185.58219 0.56879186 -38.02441 34.917779 4.8130074 -185.58219 0 1718100 -185.58224 -185.58224 -0.0066299981 -0.010715058 -0.014472764 0.0052978276 -185.58224 0 1718200 -185.58224 -185.58224 0.015194301 -0.053054327 0.0033309058 0.095306323 -185.58224 0 1718300 -185.58224 -185.58224 0.0001817379 -0.00045639549 0.0010060856 -4.4764162e-06 -185.58224 0 1718400 -185.58224 -185.58224 -2.0790302e-06 -1.8356411e-06 -2.1550975e-06 -2.2463519e-06 -185.58224 0 1718500 -185.58224 -185.58224 -4.9551268e-07 2.1471805e-07 -5.6367687e-07 -1.1375792e-06 -185.58224 0 1718600 -185.58224 -185.58224 -2.1993526e-08 -2.2989304e-08 -1.8572575e-08 -2.44187e-08 -185.58224 0 1718647 -185.58224 -185.58224 -2.7799829e-09 -4.4462949e-09 -2.5778753e-09 -1.3157785e-09 -185.58224 0 Loop time of 7.75487 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.582192172 -185.582241493 -185.582241493 Force two-norm initial, final = 0.21629 2.49563e-11 Force max component initial, final = 0.158536 1.85426e-11 Final line search alpha, max atom move = 1 1.85426e-11 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9795 | 6.9795 | 6.9795 | 0.0 | 90.00 Neigh | 0.024902 | 0.024902 | 0.024902 | 0.0 | 0.32 Comm | 0.1903 | 0.1903 | 0.1903 | 0.0 | 2.45 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.02 Other | | 0.5587 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 1718647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718647 -185.5667 -185.5667 0.95313318 -56.717602 36.514082 23.06292 -185.5667 0 1718700 -185.56687 -185.56687 0.50037451 2.0668118 0.49260072 -1.058289 -185.56687 0 1718800 -185.56687 -185.56687 0.04863623 0.059233651 -0.020537452 0.10721249 -185.56687 0 1718900 -185.56687 -185.56687 0.010647748 0.023791671 0.01148421 -0.0033326367 -185.56687 0 1719000 -185.56687 -185.56687 0.0017540545 0.01490353 -0.020485855 0.010844488 -185.56687 0 1719100 -185.56687 -185.56687 7.1309446e-05 3.0577704e-05 3.1866213e-05 0.00015148442 -185.56687 0 1719200 -185.56687 -185.56687 9.1042662e-06 8.4391357e-06 8.3520534e-06 1.052161e-05 -185.56687 0 1719216 -185.56687 -185.56687 6.881856e-07 7.2657557e-07 7.8719765e-07 5.5078358e-07 -185.56687 0 Loop time of 7.33502 on 1 procs for 569 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 = -185.566698443 -185.566871273 -185.566871273 Force two-norm initial, final = 0.298028 5.10433e-09 Force max component initial, final = 0.236475 3.28128e-09 Final line search alpha, max atom move = 1 3.28128e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4824 | 6.4824 | 6.4824 | 0.0 | 88.38 Neigh | 0.34815 | 0.34815 | 0.34815 | 0.0 | 4.75 Comm | 0.12999 | 0.12999 | 0.12999 | 0.0 | 1.77 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.02 Other | | 0.3731 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719216 -185.54162 -185.54162 4.2241247 -63.681039 36.502748 39.850665 -185.54162 0 1719300 -185.54199 -185.54199 -0.68894982 -1.0357265 -0.67887471 -0.35224823 -185.54199 0 1719400 -185.542 -185.542 -0.37734183 -0.32543571 -0.04172598 -0.76486381 -185.542 0 1719500 -185.542 -185.542 -0.021830075 0.0041567633 0.0073248943 -0.076971883 -185.542 0 1719600 -185.542 -185.542 0.038490313 0.04955515 0.13439002 -0.068474231 -185.542 0 1719700 -185.542 -185.542 0.0010252469 0.0024506519 0.00054247364 8.2615202e-05 -185.542 0 1719789 -185.542 -185.542 -9.9675231e-05 0.00059325586 -0.00093028286 3.8001307e-05 -185.542 0 Loop time of 7.55555 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.541623438 -185.54199847 -185.54199847 Force two-norm initial, final = 0.350018 4.74519e-06 Force max component initial, final = 0.26551 3.87786e-06 Final line search alpha, max atom move = 1 3.87786e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7645 | 6.7645 | 6.7645 | 0.0 | 89.53 Neigh | 0.25866 | 0.25866 | 0.25866 | 0.0 | 3.42 Comm | 0.13198 | 0.13198 | 0.13198 | 0.0 | 1.75 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.02 Other | | 0.3991 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719789 -185.56943 -185.56943 -9.3403547 1.3239464 17.798978 -47.143989 -185.56943 0 1719800 -185.56973 -185.56973 1.8388325 4.2423183 13.379711 -12.105532 -185.56973 0 1719900 -185.56982 -185.56982 1.7193742 1.2756556 1.4739464 2.4085207 -185.56982 0 1720000 -185.56983 -185.56983 0.17257582 0.19777233 -0.070815784 0.3907709 -185.56983 0 1720100 -185.56983 -185.56983 -0.012796046 -0.0052619803 0.029193557 -0.062319714 -185.56983 0 1720200 -185.56983 -185.56983 -0.012153906 -0.0149664 -0.01319561 -0.0082997069 -185.56983 0 1720300 -185.56983 -185.56983 0.0019766225 0.001632167 0.0020062261 0.0022914743 -185.56983 0 1720400 -185.56983 -185.56983 -0.0001356449 -0.000196124 -0.000195417 -1.5393701e-05 -185.56983 0 1720500 -185.56983 -185.56983 -1.45642e-08 -2.5400929e-08 -2.033406e-08 2.0423898e-09 -185.56983 0 1720600 -185.56983 -185.56983 -7.1301745e-08 1.2689653e-05 -7.022561e-08 -1.2833333e-05 -185.56983 0 1720700 -185.56983 -185.56983 2.4899054e-06 4.1155802e-06 1.8857726e-06 1.4683633e-06 -185.56983 0 1720800 -185.56983 -185.56983 1.1101618e-06 -5.2754412e-07 4.1629851e-07 3.441731e-06 -185.56983 0 1720900 -185.56983 -185.56983 3.2793088e-07 -1.6195192e-07 1.0328103e-06 1.1293426e-07 -185.56983 0 1721000 -185.56983 -185.56983 9.4489484e-09 2.9962737e-08 -1.0468746e-08 8.8528542e-09 -185.56983 0 1721020 -185.56983 -185.56983 -2.1407527e-11 -4.8642844e-10 -9.4758198e-10 1.3697878e-09 -185.56983 0 Loop time of 15.9671 on 1 procs for 1231 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.569433883 -185.569825914 -185.569825914 Force two-norm initial, final = 0.213596 1.27283e-11 Force max component initial, final = 0.196569 5.71203e-12 Final line search alpha, max atom move = 1 5.71203e-12 Iterations, force evaluations = 1231 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.079 | 14.079 | 14.079 | 0.0 | 88.18 Neigh | 0.52832 | 0.52832 | 0.52832 | 0.0 | 3.31 Comm | 0.32744 | 0.32744 | 0.32744 | 0.0 | 2.05 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0024922 | 0.0024922 | 0.0024922 | 0.0 | 0.02 Other | | 1.029 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1721020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721020 -185.54222 -185.54222 9.1840774 -59.182011 39.030831 47.703412 -185.54222 0 1721100 -185.54265 -185.54265 -2.2889087 -1.2818584 -4.9944557 -0.59041214 -185.54265 0 1721200 -185.54266 -185.54266 0.6752217 1.0457071 1.0085104 -0.0285524 -185.54266 0 1721300 -185.54267 -185.54267 -0.078799907 0.027052502 -0.3348904 0.071438179 -185.54267 0 1721400 -185.54267 -185.54267 0.10829573 0.16133258 -0.23759176 0.40114636 -185.54267 0 1721500 -185.54267 -185.54267 0.0012100246 0.0035931068 -0.00010665901 0.00014362619 -185.54267 0 1721542 -185.54267 -185.54267 -2.3569543e-05 0.0003908385 -1.5496328e-05 -0.0004460508 -185.54267 0 Loop time of 7.37906 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.542217432 -185.542668271 -185.542668271 Force two-norm initial, final = 0.358366 3.43193e-06 Force max component initial, final = 0.246741 1.85946e-06 Final line search alpha, max atom move = 1 1.85946e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7857 | 5.7857 | 5.7857 | 0.0 | 78.41 Neigh | 0.8843 | 0.8843 | 0.8843 | 0.0 | 11.98 Comm | 0.31182 | 0.31182 | 0.31182 | 0.0 | 4.23 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.02 Other | | 0.396 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 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 : 1721542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721542 -185.51165 -185.51165 10.567922 -57.097756 35.499341 53.302182 -185.51165 0 1721600 -185.51214 -185.51214 0.055659472 0.15513219 2.5606236 -2.5487773 -185.51214 0 1721700 -185.51217 -185.51217 -0.029613035 -0.13365054 -0.063165789 0.10797723 -185.51217 0 1721800 -185.51217 -185.51217 -0.042945721 -0.12118662 0.029126719 -0.036777258 -185.51217 0 1721900 -185.51217 -185.51217 -0.0073674484 -0.0075508241 -0.010500617 -0.0040509044 -185.51217 0 1722000 -185.51217 -185.51217 3.7089143e-05 0.00073841431 -0.00017384281 -0.00045330407 -185.51217 0 1722089 -185.51217 -185.51217 -1.5515767e-05 9.2711815e-05 -0.00012559267 -1.3666447e-05 -185.51217 0 Loop time of 7.31254 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.511647448 -185.512171499 -185.512171499 Force two-norm initial, final = 0.360301 6.90358e-07 Force max component initial, final = 0.23807 5.23597e-07 Final line search alpha, max atom move = 1 5.23597e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1006 | 6.1006 | 6.1006 | 0.0 | 83.43 Neigh | 0.50322 | 0.50322 | 0.50322 | 0.0 | 6.88 Comm | 0.27099 | 0.27099 | 0.27099 | 0.0 | 3.71 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.02 Other | | 0.4364 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722089 -185.48116 -185.48116 10.831234 -51.199486 30.702567 52.990621 -185.48116 0 1722100 -185.48153 -185.48153 18.470366 29.716641 5.6204865 20.073972 -185.48153 0 1722200 -185.48165 -185.48165 -2.5193352 -2.9065447 -3.0292978 -1.6221631 -185.48165 0 1722300 -185.48166 -185.48166 -1.8449767 -2.726149 -2.2459896 -0.56279152 -185.48166 0 1722400 -185.48167 -185.48167 -1.2657649 -1.7323761 -1.5615331 -0.50338537 -185.48167 0 1722500 -185.48167 -185.48167 0.051413467 0.0063944398 -0.01347279 0.16131875 -185.48167 0 1722600 -185.48167 -185.48167 -0.11665415 -0.10612554 -0.11771526 -0.12612164 -185.48167 0 1722700 -185.48167 -185.48167 0.0045367533 0.0075799237 -0.02656149 0.032591826 -185.48167 0 1722800 -185.48167 -185.48167 -0.023699523 -0.020052818 -0.034436717 -0.016609033 -185.48167 0 1722900 -185.48167 -185.48167 0.0054414502 0.0052080521 0.007413394 0.0037029044 -185.48167 0 1723000 -185.48167 -185.48167 -2.0639633e-05 -3.284122e-05 -2.6964875e-05 -2.1128036e-06 -185.48167 0 1723073 -185.48167 -185.48167 -1.2522681e-05 -9.692707e-06 -7.6678762e-06 -2.020746e-05 -185.48167 0 Loop time of 14.0865 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.481156752 -185.481672016 -185.481672016 Force two-norm initial, final = 0.335513 9.91344e-08 Force max component initial, final = 0.220966 8.42577e-08 Final line search alpha, max atom move = 1 8.42577e-08 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.178 | 11.178 | 11.178 | 0.0 | 79.35 Neigh | 1.6857 | 1.6857 | 1.6857 | 0.0 | 11.97 Comm | 0.38836 | 0.38836 | 0.38836 | 0.0 | 2.76 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0020444 | 0.0020444 | 0.0020444 | 0.0 | 0.01 Other | | 0.8323 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 362 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723073 -185.45456 -185.45456 9.4793429 -43.397245 24.799205 47.036069 -185.45456 0 1723100 -185.45489 -185.45489 0.6238403 0.19247407 0.52570744 1.1533394 -185.45489 0 1723200 -185.45493 -185.45493 1.6451152 -0.91308744 3.9623132 1.8861198 -185.45493 0 1723300 -185.45494 -185.45494 0.027555549 -0.11261457 0.078032293 0.11724893 -185.45494 0 1723400 -185.45494 -185.45494 0.14437444 0.11182837 -0.07278338 0.39407833 -185.45494 0 1723500 -185.45494 -185.45494 0.033795739 0.031802904 0.034248748 0.035335566 -185.45494 0 1723600 -185.45494 -185.45494 -0.0052185411 -0.018797951 0.036875009 -0.033732681 -185.45494 0 1723700 -185.45494 -185.45494 -0.00030722423 -0.0031979735 0.00040403418 0.0018722666 -185.45494 0 1723800 -185.45494 -185.45494 0.00087365943 0.00021942807 -0.0018835421 0.0042850923 -185.45494 0 1723900 -185.45494 -185.45494 -0.00067350343 -0.0011890047 -0.00082373334 -7.7721951e-06 -185.45494 0 1724000 -185.45494 -185.45494 0.00034204406 0.00027025821 0.00082932277 -7.3448793e-05 -185.45494 0 1724009 -185.45494 -185.45494 -0.00011858608 0.00037428886 -5.2449247e-05 -0.00067759787 -185.45494 0 Loop time of 12.0721 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.45455862 -185.454937742 -185.454937742 Force two-norm initial, final = 0.288637 3.33363e-06 Force max component initial, final = 0.196166 2.82568e-06 Final line search alpha, max atom move = 1 2.82568e-06 Iterations, force evaluations = 936 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.66 | 10.66 | 10.66 | 0.0 | 88.30 Neigh | 0.34123 | 0.34123 | 0.34123 | 0.0 | 2.83 Comm | 0.35547 | 0.35547 | 0.35547 | 0.0 | 2.94 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.0019543 | 0.0019543 | 0.0019543 | 0.0 | 0.02 Other | | 0.7133 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724009 -185.43449 -185.43449 9.0113078 -35.811805 22.387097 40.458632 -185.43449 0 1724100 -185.43474 -185.43474 0.035013845 -0.34446584 -1.3473749 1.7968823 -185.43474 0 1724200 -185.43475 -185.43475 -0.02498255 -0.042591832 -0.073972056 0.041616236 -185.43475 0 1724300 -185.43475 -185.43475 0.018910723 0.005633514 0.046315949 0.0047827057 -185.43475 0 1724400 -185.43475 -185.43475 -0.00059385882 -0.00044104506 -0.00010154484 -0.0012389866 -185.43475 0 1724493 -185.43475 -185.43475 9.3251259e-05 0.00012426442 6.7981402e-05 8.7507957e-05 -185.43475 0 Loop time of 6.0974 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.434489107 -185.434746819 -185.434746819 Force two-norm initial, final = 0.245703 1.07452e-06 Force max component initial, final = 0.168749 5.18439e-07 Final line search alpha, max atom move = 1 5.18439e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2534 | 5.2534 | 5.2534 | 0.0 | 86.16 Neigh | 0.35214 | 0.35214 | 0.35214 | 0.0 | 5.78 Comm | 0.16956 | 0.16956 | 0.16956 | 0.0 | 2.78 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.02 Other | | 0.3211 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724493 -185.42212 -185.42212 10.263185 -9.3511893 11.534035 28.606708 -185.42212 0 1724500 -185.42219 -185.42219 -0.29864499 -0.10981247 -2.5968276 1.8107051 -185.42219 0 1724600 -185.42224 -185.42224 -0.14822918 -0.17662814 -0.27171172 0.0036523413 -185.42224 0 1724700 -185.42224 -185.42224 -0.074209816 -0.075315954 -0.054424333 -0.09288916 -185.42224 0 1724800 -185.42224 -185.42224 0.00083104435 0.0013875649 0.00098726167 0.00011830649 -185.42224 0 1724894 -185.42224 -185.42224 -3.3762305e-06 -7.0200474e-06 -6.0616538e-06 2.9530098e-06 -185.42224 0 Loop time of 5.23205 on 1 procs for 401 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.42212484 -185.422238169 -185.422238169 Force two-norm initial, final = 0.135904 1.14009e-07 Force max component initial, final = 0.119326 2.92865e-08 Final line search alpha, max atom move = 0.5 1.46433e-08 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6496 | 4.6496 | 4.6496 | 0.0 | 88.87 Neigh | 0.17332 | 0.17332 | 0.17332 | 0.0 | 3.31 Comm | 0.079944 | 0.079944 | 0.079944 | 0.0 | 1.53 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.02 Other | | 0.3281 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724894 -185.41766 -185.41766 7.5394927 3.3488415 4.5574653 14.712171 -185.41766 0 1724900 -185.41768 -185.41768 -1.2173567 5.3563751 4.587219 -13.595664 -185.41768 0 1725000 -185.41769 -185.41769 -0.011227849 0.0032372669 -0.0018290151 -0.035091799 -185.41769 0 1725100 -185.41769 -185.41769 0.22344937 0.3715427 0.3663404 -0.067534988 -185.41769 0 1725200 -185.41769 -185.41769 -0.30334793 -0.46814128 -0.21547949 -0.22642301 -185.41769 0 1725300 -185.41769 -185.41769 0.013929829 0.026189991 -0.016839718 0.032439215 -185.41769 0 1725400 -185.41769 -185.41769 3.5377566e-05 -0.00018795102 0.00074385114 -0.00044976743 -185.41769 0 1725473 -185.41769 -185.41769 -2.7287876e-06 -1.2984645e-06 5.5792837e-06 -1.2467182e-05 -185.41769 0 Loop time of 7.55028 on 1 procs for 579 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.417661408 -185.417693695 -185.417693695 Force two-norm initial, final = 0.066452 6.72084e-08 Force max component initial, final = 0.0613736 5.20092e-08 Final line search alpha, max atom move = 1 5.20092e-08 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5354 | 6.5354 | 6.5354 | 0.0 | 86.56 Neigh | 0.28238 | 0.28238 | 0.28238 | 0.0 | 3.74 Comm | 0.16416 | 0.16416 | 0.16416 | 0.0 | 2.17 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.02 Other | | 0.567 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 66 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 : 1725473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725473 -185.4213 -185.4213 -1.299644 -3.5922117 -4.924437 4.6177167 -185.4213 0 1725500 -185.4213 -185.4213 -0.26195138 -0.1605249 -0.61705886 -0.0082703679 -185.4213 0 1725600 -185.42131 -185.42131 0.048725056 -0.035873763 -0.0016346091 0.18368354 -185.42131 0 1725700 -185.42131 -185.42131 -0.0011424747 0.027343152 -0.047004595 0.016234019 -185.42131 0 1725800 -185.42131 -185.42131 -0.0014223709 -0.00088919592 0.0057645332 -0.00914245 -185.42131 0 1725875 -185.42131 -185.42131 -8.6324044e-05 -0.00087525629 0.0011817624 -0.00056547828 -185.42131 0 Loop time of 5.09878 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 = -185.421297251 -185.421305568 -185.421305568 Force two-norm initial, final = 0.0324801 1.07611e-05 Force max component initial, final = 0.0205442 4.93024e-06 Final line search alpha, max atom move = 1 4.93024e-06 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.524 | 4.524 | 4.524 | 0.0 | 88.73 Neigh | 0.093821 | 0.093821 | 0.093821 | 0.0 | 1.84 Comm | 0.11538 | 0.11538 | 0.11538 | 0.0 | 2.26 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.02 Other | | 0.3646 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 16 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 : 1725875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725875 -185.43318 -185.43318 -16.382902 1.6997074 -12.861017 -37.987396 -185.43318 0 1725900 -185.43329 -185.43329 -2.2402157 -2.2049304 -2.3002167 -2.2155001 -185.43329 0 1726000 -185.43333 -185.43333 0.15098479 -0.60090916 -0.10863786 1.1625014 -185.43333 0 1726100 -185.43333 -185.43333 0.044507673 -0.0099076311 -0.089235087 0.23266574 -185.43333 0 1726200 -185.43333 -185.43333 0.033204505 0.15178606 0.16045087 -0.21262342 -185.43333 0 1726300 -185.43333 -185.43333 0.054023371 0.082048843 0.024617265 0.055404005 -185.43333 0 1726400 -185.43333 -185.43333 0.0048083316 0.0074670999 0.0034545823 0.0035033126 -185.43333 0 1726495 -185.43333 -185.43333 -0.00023914289 2.2572227e-05 -0.0004544254 -0.0002855755 -185.43333 0 Loop time of 8.24894 on 1 procs for 620 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.433181707 -185.433330973 -185.433330973 Force two-norm initial, final = 0.168548 2.92181e-06 Force max component initial, final = 0.158478 1.89558e-06 Final line search alpha, max atom move = 1 1.89558e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0353 | 7.0353 | 7.0353 | 0.0 | 85.29 Neigh | 0.40494 | 0.40494 | 0.40494 | 0.0 | 4.91 Comm | 0.33548 | 0.33548 | 0.33548 | 0.0 | 4.07 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.02 Other | | 0.4718 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 92 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 : 1726495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726495 -185.45257 -185.45257 1.3900849 38.117011 -16.139214 -17.807543 -185.45257 0 1726500 -185.45268 -185.45268 8.0283383 16.582592 6.0874244 1.4149981 -185.45268 0 1726600 -185.45273 -185.45273 0.22967398 0.23042338 0.062897239 0.39570131 -185.45273 0 1726700 -185.45273 -185.45273 0.066209332 0.15456144 0.25588507 -0.21181851 -185.45273 0 1726800 -185.45273 -185.45273 0.25033641 0.25590609 0.14912451 0.34597862 -185.45273 0 1726900 -185.45273 -185.45273 -0.13167106 -0.11007302 -0.21376903 -0.071171114 -185.45273 0 1727000 -185.45273 -185.45273 -0.09612372 -0.034320853 -0.21529093 -0.038759375 -185.45273 0 1727100 -185.45273 -185.45273 -0.040374468 0.014718951 -0.052377502 -0.083464853 -185.45273 0 1727200 -185.45273 -185.45273 -0.013438703 -0.013780671 -0.012609871 -0.013925567 -185.45273 0 1727300 -185.45273 -185.45273 -0.00082676586 -0.0030849642 -0.0014433852 0.0020480518 -185.45273 0 1727400 -185.45273 -185.45273 -2.2175385e-05 -2.9667799e-05 -0.00018740377 0.00015054541 -185.45273 0 1727445 -185.45273 -185.45273 3.9653128e-07 2.3264037e-06 -4.8656063e-07 -6.5024925e-07 -185.45273 0 Loop time of 12.1398 on 1 procs for 950 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.452572791 -185.452731325 -185.452731325 Force two-norm initial, final = 0.189609 3.4328e-08 Force max component initial, final = 0.158996 9.70216e-09 Final line search alpha, max atom move = 1 9.70216e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 89.43 Neigh | 0.10668 | 0.10668 | 0.10668 | 0.0 | 0.88 Comm | 0.33256 | 0.33256 | 0.33256 | 0.0 | 2.74 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 0.02 Other | | 0.8422 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727445 -185.47807 -185.47807 -8.8939799 40.172514 -23.842577 -43.011877 -185.47807 0 1727500 -185.4784 -185.4784 -2.8112177 -4.0214346 -3.6093578 -0.80286064 -185.4784 0 1727600 -185.47842 -185.47842 -0.42203885 -1.7320295 -0.91273656 1.3786496 -185.47842 0 1727700 -185.47843 -185.47843 -0.0045832194 0.17022995 -0.09354522 -0.090434391 -185.47843 0 1727800 -185.47843 -185.47843 -0.0089558026 -0.021054036 -0.01612548 0.010312108 -185.47843 0 1727900 -185.47843 -185.47843 -0.0047960912 0.020738561 -0.016205137 -0.018921698 -185.47843 0 1728000 -185.47843 -185.47843 -0.0045368773 -0.028663648 0.0042991146 0.010753902 -185.47843 0 1728100 -185.47843 -185.47843 0.0017819843 0.0044571125 0.0025156 -0.0016267597 -185.47843 0 1728200 -185.47843 -185.47843 2.467444e-05 2.6129058e-05 1.6754426e-05 3.1139836e-05 -185.47843 0 1728300 -185.47843 -185.47843 1.9705715e-09 -8.687297e-09 4.2421919e-09 1.035682e-08 -185.47843 0 1728340 -185.47843 -185.47843 -3.9102247e-09 -4.689648e-09 -1.0677587e-08 3.6365606e-09 -185.47843 0 Loop time of 11.9313 on 1 procs for 895 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 = -185.478065381 -185.478427103 -185.478427103 Force two-norm initial, final = 0.267128 9.33749e-11 Force max component initial, final = 0.179414 4.45417e-11 Final line search alpha, max atom move = 1 4.45417e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.044 | 10.044 | 10.044 | 0.0 | 84.18 Neigh | 0.67784 | 0.67784 | 0.67784 | 0.0 | 5.68 Comm | 0.414 | 0.414 | 0.414 | 0.0 | 3.47 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.02 Other | | 0.7934 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 144 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 : 1728340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728340 -185.50779 -185.50779 -12.325984 43.245969 -29.873695 -50.350228 -185.50779 0 1728400 -185.50823 -185.50823 -0.79756732 -0.48681543 0.12622106 -2.0321076 -185.50823 0 1728500 -185.50824 -185.50824 1.3680432 0.52417145 1.7923617 1.7875963 -185.50824 0 1728600 -185.50824 -185.50824 0.045473506 0.043972607 0.069225302 0.023222608 -185.50824 0 1728700 -185.50824 -185.50824 -0.0082438275 -0.0054812363 0.0011364729 -0.020386719 -185.50824 0 1728800 -185.50824 -185.50824 -0.00043094338 -0.0019610445 -0.0016438399 0.0023120543 -185.50824 0 1728847 -185.50824 -185.50824 1.2879558e-05 7.38457e-06 1.8569704e-05 1.26844e-05 -185.50824 0 Loop time of 6.75992 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.507785669 -185.508244566 -185.508244566 Force two-norm initial, final = 0.306235 1.50657e-07 Force max component initial, final = 0.210007 7.74573e-08 Final line search alpha, max atom move = 1 7.74573e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0108 | 6.0108 | 6.0108 | 0.0 | 88.92 Neigh | 0.33177 | 0.33177 | 0.33177 | 0.0 | 4.91 Comm | 0.1413 | 0.1413 | 0.1413 | 0.0 | 2.09 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.02 Other | | 0.2749 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728847 -185.53833 -185.53833 -4.2568283 58.094635 -33.422097 -37.443023 -185.53833 0 1728900 -185.53875 -185.53875 -2.2174086 -1.7259574 0.71903476 -5.6453032 -185.53875 0 1729000 -185.53876 -185.53876 0.28115249 0.46111872 0.5794698 -0.19713105 -185.53876 0 1729100 -185.53876 -185.53876 -0.029422653 -0.060256984 -0.10713171 0.079120733 -185.53876 0 1729200 -185.53876 -185.53876 -0.061014204 0.14567139 -0.12432906 -0.20438494 -185.53876 0 1729300 -185.53876 -185.53876 -0.033861786 0.0040981441 -0.03087419 -0.074809313 -185.53876 0 1729400 -185.53876 -185.53876 0.0080798431 0.013472273 -0.0055190446 0.016286301 -185.53876 0 1729500 -185.53876 -185.53876 0.00064987489 0.0072469262 -0.0020370684 -0.0032602331 -185.53876 0 1729600 -185.53876 -185.53876 1.2846294e-05 -9.3619318e-05 -0.0002655122 0.0003976704 -185.53876 0 1729700 -185.53876 -185.53876 5.9218533e-07 1.259679e-06 1.2563986e-06 -7.3952159e-07 -185.53876 0 1729719 -185.53876 -185.53876 -5.9797648e-09 -6.3372368e-08 -3.1048657e-08 7.648173e-08 -185.53876 0 Loop time of 11.2488 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.538330503 -185.538762015 -185.538762015 Force two-norm initial, final = 0.322687 4.6659e-10 Force max component initial, final = 0.242281 3.18999e-10 Final line search alpha, max atom move = 1 3.18999e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.068 | 10.068 | 10.068 | 0.0 | 89.50 Neigh | 0.16128 | 0.16128 | 0.16128 | 0.0 | 1.43 Comm | 0.32598 | 0.32598 | 0.32598 | 0.0 | 2.90 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0018425 | 0.0018425 | 0.0018425 | 0.0 | 0.02 Other | | 0.6914 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729719 -185.56651 -185.56651 -9.429612 56.858595 -37.40174 -47.745692 -185.56651 0 1729800 -185.56696 -185.56696 -1.1677893 1.1444765 -0.68095212 -3.9668922 -185.56696 0 1729900 -185.56697 -185.56697 0.0049224279 0.040904055 -0.096232205 0.070095433 -185.56697 0 1730000 -185.56697 -185.56697 0.096819362 0.12389258 -0.052162897 0.2187284 -185.56697 0 1730100 -185.56697 -185.56697 -0.015643537 0.011146748 -0.0019519224 -0.056125436 -185.56697 0 1730200 -185.56697 -185.56697 0.028225104 0.041406439 0.06048328 -0.017214408 -185.56697 0 1730300 -185.56697 -185.56697 -0.0082429551 -0.015278427 0.005650077 -0.015100515 -185.56697 0 1730317 -185.56697 -185.56697 -0.0011609914 -0.00018213981 -0.00036473293 -0.0029361013 -185.56697 0 Loop time of 7.80944 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.566514274 -185.566970969 -185.566970969 Force two-norm initial, final = 0.348825 2.14264e-05 Force max component initial, final = 0.237116 1.22457e-05 Final line search alpha, max atom move = 1 1.22457e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.992 | 6.992 | 6.992 | 0.0 | 89.53 Neigh | 0.29336 | 0.29336 | 0.29336 | 0.0 | 3.76 Comm | 0.16975 | 0.16975 | 0.16975 | 0.0 | 2.17 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.02 Other | | 0.353 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 69 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 : 1730317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730317 -185.58868 -185.58868 -7.1993937 55.887408 -39.846188 -37.639402 -185.58868 0 1730400 -185.58898 -185.58898 -0.63096981 0.090943298 -0.55758196 -1.4262708 -185.58898 0 1730500 -185.58899 -185.58899 -0.17352532 0.13063656 -0.46605914 -0.18515339 -185.58899 0 1730600 -185.58899 -185.58899 0.21545058 0.25704513 0.017542659 0.37176397 -185.58899 0 1730700 -185.58899 -185.58899 0.0016068805 0.019378336 -0.024315264 0.0097575699 -185.58899 0 1730800 -185.58899 -185.58899 0.00045990625 0.00022244581 0.00031639729 0.00084087564 -185.58899 0 1730809 -185.58899 -185.58899 -3.0100474e-05 9.5539815e-05 5.6774018e-05 -0.00024261525 -185.58899 0 Loop time of 6.67435 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.588676931 -185.588994611 -185.588994611 Force two-norm initial, final = 0.327873 1.14822e-06 Force max component initial, final = 0.233046 1.01178e-06 Final line search alpha, max atom move = 1 1.01178e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7726 | 5.7726 | 5.7726 | 0.0 | 86.49 Neigh | 0.37134 | 0.37134 | 0.37134 | 0.0 | 5.56 Comm | 0.12535 | 0.12535 | 0.12535 | 0.0 | 1.88 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.01 Other | | 0.4039 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22513 ave 22513 max 22513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22513 Ave neighs/atom = 194.078 Neighbor list builds = 102 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730809 -185.60105 -185.60105 -3.8135436 50.715286 -40.755291 -21.400626 -185.60105 0 1730900 -185.60122 -185.60122 -0.51280402 0.19644915 -0.96827649 -0.76658473 -185.60122 0 1731000 -185.60123 -185.60123 0.035354988 -0.059162205 0.089921014 0.075306155 -185.60123 0 1731100 -185.60123 -185.60123 0.084740691 0.14066074 0.088402304 0.025159027 -185.60123 0 1731200 -185.60123 -185.60123 -0.095010806 0.19723612 -0.20972688 -0.27254166 -185.60123 0 1731300 -185.60123 -185.60123 -0.0038754227 -0.016762474 -0.0067032802 0.011839486 -185.60123 0 1731400 -185.60123 -185.60123 -0.0018707634 -0.0061273669 -0.01884306 0.019358137 -185.60123 0 1731500 -185.60123 -185.60123 0.0012261713 -0.011089636 -0.0017036601 0.01647181 -185.60123 0 1731600 -185.60123 -185.60123 8.390058e-06 -0.0047224484 0.0029913431 0.0017562754 -185.60123 0 1731700 -185.60123 -185.60123 -7.7485693e-05 -0.00011223043 -0.00012738346 7.1568121e-06 -185.60123 0 Loop time of 11.7387 on 1 procs for 891 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.601054567 -185.601229611 -185.601229611 Force two-norm initial, final = 0.286167 7.20669e-07 Force max component initial, final = 0.211465 5.3125e-07 Final line search alpha, max atom move = 1 5.3125e-07 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9496 | 9.9496 | 9.9496 | 0.0 | 84.76 Neigh | 0.62542 | 0.62542 | 0.62542 | 0.0 | 5.33 Comm | 0.28477 | 0.28477 | 0.28477 | 0.0 | 2.43 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.02 Other | | 0.8768 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731700 -185.60077 -185.60077 -5.7375386 38.907494 -41.988275 -14.131835 -185.60077 0 1731800 -185.60083 -185.60083 0.48419967 0.35692293 0.89157374 0.20410232 -185.60083 0 1731900 -185.60083 -185.60083 -0.050699151 -0.26118985 -0.25435351 0.36344591 -185.60083 0 1732000 -185.60083 -185.60083 0.15565733 0.11546984 0.27383852 0.077663654 -185.60083 0 1732100 -185.60083 -185.60083 -0.033609297 -0.21836224 -0.090279539 0.20781389 -185.60083 0 1732200 -185.60083 -185.60083 0.0045909143 0.0089194156 -0.075480329 0.080333656 -185.60083 0 1732300 -185.60083 -185.60083 -0.21423972 -0.21809377 -0.03351618 -0.39110921 -185.60083 0 1732400 -185.60083 -185.60083 0.00072245913 -0.0010079563 0.0024003566 0.00077497704 -185.60083 0 1732500 -185.60083 -185.60083 8.5491764e-07 1.1852325e-05 1.4042506e-05 -2.3330078e-05 -185.60083 0 1732584 -185.60083 -185.60083 1.155579e-08 9.9439268e-08 -6.0533743e-08 -4.2381546e-09 -185.60083 0 Loop time of 11.3065 on 1 procs for 884 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.600772534 -185.600832447 -185.600832447 Force two-norm initial, final = 0.245886 8.79052e-10 Force max component initial, final = 0.175062 4.14462e-10 Final line search alpha, max atom move = 0.5 2.07231e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9485 | 9.9485 | 9.9485 | 0.0 | 87.99 Neigh | 0.24357 | 0.24357 | 0.24357 | 0.0 | 2.15 Comm | 0.23478 | 0.23478 | 0.23478 | 0.0 | 2.08 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 0.02 Other | | 0.8775 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732584 -185.58518 -185.58518 -6.7383017 26.07094 -44.066843 -2.2190025 -185.58518 0 1732600 -185.5853 -185.5853 -6.54653 -6.7524376 -5.323313 -7.5638393 -185.5853 0 1732700 -185.58533 -185.58533 1.4030489 4.0887197 0.69260808 -0.57218102 -185.58533 0 1732800 -185.58534 -185.58534 -0.24359552 0.10419326 -0.073870132 -0.7611097 -185.58534 0 1732900 -185.58534 -185.58534 0.26959038 0.41143184 0.56050799 -0.16316868 -185.58534 0 1733000 -185.58534 -185.58534 -0.0078170097 0.006228287 0.18587342 -0.21555273 -185.58534 0 1733100 -185.58534 -185.58534 -0.10941249 -0.14938611 -0.14328045 -0.035570899 -185.58534 0 1733200 -185.58534 -185.58534 -0.076350957 -0.094356718 -0.090637739 -0.044058414 -185.58534 0 1733300 -185.58534 -185.58534 -0.19964088 -0.42166773 0.19299434 -0.37024925 -185.58534 0 1733400 -185.58535 -185.58535 -0.028362927 -0.060207735 0.11328443 -0.13816548 -185.58535 0 1733500 -185.58535 -185.58535 -0.012621234 -0.021573616 -0.0098814043 -0.0064086825 -185.58535 0 1733555 -185.58535 -185.58535 0.0063540377 0.005752424 0.001659739 0.01164995 -185.58535 0 Loop time of 12.661 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.58517872 -185.585345147 -185.585345147 Force two-norm initial, final = 0.214695 5.47422e-05 Force max component initial, final = 0.183719 4.85672e-05 Final line search alpha, max atom move = 1 4.85672e-05 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.299 | 11.299 | 11.299 | 0.0 | 89.24 Neigh | 0.23501 | 0.23501 | 0.23501 | 0.0 | 1.86 Comm | 0.31289 | 0.31289 | 0.31289 | 0.0 | 2.47 Output | 0.01669 | 0.01669 | 0.01669 | 0.0 | 0.13 Modify | 0.022441 | 0.022441 | 0.022441 | 0.0 | 0.18 Other | | 0.7749 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 99 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 : 1733555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733555 -185.55369 -185.55369 10.731508 13.873255 -34.453848 52.775117 -185.55369 0 1733600 -185.55416 -185.55416 -1.4670172 0.15733299 -1.7901775 -2.7682072 -185.55416 0 1733700 -185.5542 -185.5542 2.141597 2.6731834 1.4372482 2.3143593 -185.5542 0 1733800 -185.5542 -185.5542 0.01326283 0.020988982 0.013199391 0.0056001158 -185.5542 0 1733900 -185.5542 -185.5542 -0.016704133 -0.0058956735 0.032326593 -0.076543318 -185.5542 0 1734000 -185.5542 -185.5542 -7.098111e-05 -0.0001957902 0.00026647246 -0.00028362559 -185.5542 0 1734100 -185.5542 -185.5542 -9.1261587e-05 -0.00016108716 -9.1655724e-05 -2.1041882e-05 -185.5542 0 1734200 -185.5542 -185.5542 -6.4234603e-07 9.1073923e-07 -3.1511269e-06 3.1334959e-07 -185.5542 0 1734291 -185.5542 -185.5542 -1.2411561e-08 -1.1493699e-08 -1.649229e-09 -2.4091755e-08 -185.5542 0 Loop time of 9.61276 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.553690204 -185.554199281 -185.554199281 Force two-norm initial, final = 0.27261 4.47325e-10 Force max component initial, final = 0.220012 1.11615e-10 Final line search alpha, max atom move = 1 1.11615e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5113 | 8.5113 | 8.5113 | 0.0 | 88.54 Neigh | 0.48887 | 0.48887 | 0.48887 | 0.0 | 5.09 Comm | 0.14409 | 0.14409 | 0.14409 | 0.0 | 1.50 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.02 Other | | 0.4667 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 75 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 : 1734291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734291 -185.50755 -185.50755 15.678543 2.0885438 -34.692079 79.639164 -185.50755 0 1734300 -185.50831 -185.50831 21.017822 7.675424 54.119742 1.258299 -185.50831 0 1734400 -185.50861 -185.50861 -1.3477906 -0.30861697 -0.51910595 -3.2156488 -185.50861 0 1734500 -185.50868 -185.50868 0.22197244 0.12493817 0.43802617 0.10295297 -185.50868 0 1734600 -185.50869 -185.50869 -0.1048585 0.20255347 0.036417451 -0.55354642 -185.50869 0 1734700 -185.50869 -185.50869 -0.14872596 0.076969991 -0.29699629 -0.22615159 -185.50869 0 1734800 -185.50869 -185.50869 -0.12953438 0.036264875 -0.15233287 -0.27253515 -185.50869 0 1734900 -185.50869 -185.50869 -0.034522486 -0.16272343 0.098096899 -0.038940922 -185.50869 0 1735000 -185.50869 -185.50869 0.0069484545 -0.0032943251 0.033163877 -0.0090241886 -185.50869 0 1735100 -185.50869 -185.50869 -0.0020471835 -0.012542853 -0.0084806991 0.014882002 -185.50869 0 1735200 -185.50869 -185.50869 -0.0052566101 -0.0082470393 -0.011433255 0.003910464 -185.50869 0 1735300 -185.50869 -185.50869 -0.0097553204 -0.011849452 -0.014555315 -0.0028611949 -185.50869 0 1735396 -185.50869 -185.50869 -9.3172009e-07 1.14576e-05 -1.2110237e-05 -2.1425235e-06 -185.50869 0 Loop time of 15.001 on 1 procs for 1105 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.507554078 -185.508694511 -185.508694511 Force two-norm initial, final = 0.36811 9.41089e-07 Force max component initial, final = 0.332036 2.02751e-07 Final line search alpha, max atom move = 1 2.02751e-07 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.645 | 12.645 | 12.645 | 0.0 | 84.30 Neigh | 1.038 | 1.038 | 1.038 | 0.0 | 6.92 Comm | 0.38116 | 0.38116 | 0.38116 | 0.0 | 2.54 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.018585 | 0.018585 | 0.018585 | 0.0 | 0.12 Other | | 0.9176 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 228 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735396 -185.44972 -185.44972 23.915495 -16.280363 -23.63498 111.66183 -185.44972 0 1735400 -185.4509 -185.4509 15.960321 24.889501 12.908853 10.082609 -185.4509 0 1735500 -185.45165 -185.45165 -0.20072611 -1.7843835 -0.93419715 2.1164023 -185.45165 0 1735600 -185.45173 -185.45173 -0.032891771 0.14919843 -0.083316784 -0.16455696 -185.45173 0 1735700 -185.45173 -185.45173 0.15046168 0.090644185 0.31140894 0.049331917 -185.45173 0 1735800 -185.45173 -185.45173 0.020772339 0.11832957 -0.021780862 -0.034231692 -185.45173 0 1735900 -185.45173 -185.45173 0.0011108765 0.0018875377 0.0013334863 0.00011160557 -185.45173 0 1736000 -185.45173 -185.45173 -0.00034808769 -0.00029889378 -0.00014738684 -0.00059798245 -185.45173 0 1736100 -185.45173 -185.45173 6.7423475e-06 -8.4956563e-07 4.7928732e-06 1.6283735e-05 -185.45173 0 1736200 -185.45173 -185.45173 -3.2454491e-08 -1.1833565e-08 -3.5545571e-08 -4.9984337e-08 -185.45173 0 1736289 -185.45173 -185.45173 1.4028923e-07 4.8981999e-07 -2.1177844e-07 1.4282615e-07 -185.45173 0 Loop time of 12.1537 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.449721098 -185.451729619 -185.451729619 Force two-norm initial, final = 0.488125 2.35954e-09 Force max component initial, final = 0.465643 2.04347e-09 Final line search alpha, max atom move = 1 2.04347e-09 Iterations, force evaluations = 893 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 84.48 Neigh | 0.70216 | 0.70216 | 0.70216 | 0.0 | 5.78 Comm | 0.42172 | 0.42172 | 0.42172 | 0.0 | 3.47 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.022272 | 0.022272 | 0.022272 | 0.0 | 0.18 Other | | 0.7401 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 198 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 : 1736289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736289 -185.38386 -185.38386 25.098146 -29.762261 -18.779209 123.83591 -185.38386 0 1736300 -185.38573 -185.38573 0.24890058 -3.6306961 5.7723723 -1.3949745 -185.38573 0 1736400 -185.38635 -185.38635 1.2596823 2.4804604 3.3178311 -2.0192447 -185.38635 0 1736500 -185.38637 -185.38637 -0.0025612124 0.11025481 -0.044413196 -0.073525248 -185.38637 0 1736600 -185.38638 -185.38638 0.12365935 -0.07200176 -0.044397459 0.48737726 -185.38638 0 1736700 -185.38638 -185.38638 0.011887043 -0.059271953 -0.026211836 0.12114492 -185.38638 0 1736800 -185.38638 -185.38638 0.00011610404 0.00093515056 -0.00014459502 -0.00044224341 -185.38638 0 1736900 -185.38638 -185.38638 3.8468055e-05 1.9802368e-05 -0.00023544892 0.00033105072 -185.38638 0 1736995 -185.38638 -185.38638 3.6530179e-09 7.4942741e-09 -1.1236168e-08 1.4700948e-08 -185.38638 0 Loop time of 9.62605 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.383856413 -185.386376103 -185.386376103 Force two-norm initial, final = 0.545447 4.33969e-09 Force max component initial, final = 0.516548 9.32824e-10 Final line search alpha, max atom move = 0.5 4.66412e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7986 | 7.7986 | 7.7986 | 0.0 | 81.02 Neigh | 0.99262 | 0.99262 | 0.99262 | 0.0 | 10.31 Comm | 0.26687 | 0.26687 | 0.26687 | 0.0 | 2.77 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.02 Other | | 0.5662 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736995 -185.3142 -185.3142 24.644862 -39.609733 -15.086199 128.63052 -185.3142 0 1737000 -185.31585 -185.31585 -11.649776 6.8469842 -9.5460202 -32.250292 -185.31585 0 1737100 -185.31672 -185.31672 -1.9751635 1.1473921 -1.3762324 -5.6966502 -185.31672 0 1737200 -185.31675 -185.31675 0.75870473 1.9187998 1.9894863 -1.6321719 -185.31675 0 1737300 -185.31677 -185.31677 0.63564734 1.2332174 1.4667672 -0.79304257 -185.31677 0 1737400 -185.31678 -185.31678 0.087143333 0.25751521 0.068573331 -0.064658538 -185.31678 0 1737500 -185.31678 -185.31678 0.050847172 0.045505825 0.00078273094 0.10625296 -185.31678 0 1737600 -185.31678 -185.31678 -0.044823058 -0.058875457 -0.10962079 0.034027074 -185.31678 0 1737700 -185.31678 -185.31678 0.0017102228 0.0010173327 0.00035735866 0.0037559771 -185.31678 0 1737800 -185.31678 -185.31678 -0.0052334843 0.063134085 -0.012801611 -0.066032927 -185.31678 0 1737900 -185.31678 -185.31678 -0.010055772 -0.037382991 -0.024357247 0.031572923 -185.31678 0 1738000 -185.31678 -185.31678 0.0051870862 0.0070765646 0.0084640929 2.0601058e-05 -185.31678 0 1738100 -185.31678 -185.31678 0.00044236019 -0.010705689 0.0010298291 0.01100294 -185.31678 0 1738200 -185.31678 -185.31678 1.4555108e-05 1.8471606e-05 1.9214389e-05 5.9793281e-06 -185.31678 0 1738300 -185.31678 -185.31678 -3.1147301e-07 2.0754903e-06 -2.8675626e-07 -2.7231531e-06 -185.31678 0 1738400 -185.31678 -185.31678 2.1200616e-07 1.5724247e-07 3.4396888e-07 1.3480714e-07 -185.31678 0 1738426 -185.31678 -185.31678 2.8641447e-09 -1.864413e-07 1.4561226e-07 4.9421471e-08 -185.31678 0 Loop time of 20.1125 on 1 procs for 1431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.314202107 -185.316777977 -185.316777977 Force two-norm initial, final = 0.574309 1.01416e-09 Force max component initial, final = 0.536708 7.78306e-10 Final line search alpha, max atom move = 1 7.78306e-10 Iterations, force evaluations = 1431 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.429 | 16.429 | 16.429 | 0.0 | 81.68 Neigh | 1.8405 | 1.8405 | 1.8405 | 0.0 | 9.15 Comm | 0.55555 | 0.55555 | 0.55555 | 0.0 | 2.76 Output | 0.021 | 0.021 | 0.021 | 0.0 | 0.10 Modify | 0.0029383 | 0.0029383 | 0.0029383 | 0.0 | 0.01 Other | | 1.264 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 464 Dangerous builds = 389 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738426 -185.24389 -185.24389 27.118612 -41.472207 -9.6686388 132.49668 -185.24389 0 1738500 -185.24641 -185.24641 -3.6357686 -3.1132502 -8.1748536 0.38079788 -185.24641 0 1738600 -185.24651 -185.24651 -0.28115906 0.43063755 -0.33862065 -0.93549409 -185.24651 0 1738700 -185.24652 -185.24652 0.24631354 -0.31896796 0.38750118 0.67040741 -185.24652 0 1738800 -185.24652 -185.24652 -0.04068951 -0.047287079 2.1620328e-05 -0.074803072 -185.24652 0 1738900 -185.24652 -185.24652 -0.003873253 -0.000692964 -0.0050428832 -0.0058839119 -185.24652 0 1739000 -185.24652 -185.24652 1.1082321e-06 -1.8635531e-05 1.3773382e-05 8.1868453e-06 -185.24652 0 1739100 -185.24652 -185.24652 1.4030114e-06 1.4689579e-06 1.4022016e-06 1.3378746e-06 -185.24652 0 1739200 -185.24652 -185.24652 -7.9911369e-10 2.1326021e-09 7.6591799e-09 -1.2189123e-08 -185.24652 0 1739286 -185.24652 -185.24652 6.4487104e-10 8.7508303e-09 -1.0023967e-08 3.2077496e-09 -185.24652 0 Loop time of 11.5184 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.243885789 -185.246522784 -185.246522784 Force two-norm initial, final = 0.590162 5.75277e-11 Force max component initial, final = 0.55299 4.18461e-11 Final line search alpha, max atom move = 1 4.18461e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.75 | 9.75 | 9.75 | 0.0 | 84.65 Neigh | 0.81086 | 0.81086 | 0.81086 | 0.0 | 7.04 Comm | 0.19738 | 0.19738 | 0.19738 | 0.0 | 1.71 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0017917 | 0.0017917 | 0.0017917 | 0.0 | 0.02 Other | | 0.7581 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 169 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739286 -185.1762 -185.1762 26.492341 -48.47989 -1.700017 129.65693 -185.1762 0 1739300 -185.17822 -185.17822 2.1814406 -17.458756 -8.7560792 32.759157 -185.17822 0 1739400 -185.17869 -185.17869 2.3799174 3.6567106 2.9550723 0.52796916 -185.17869 0 1739500 -185.17878 -185.17878 1.4421283 3.3990571 3.9257516 -2.9984237 -185.17878 0 1739600 -185.17882 -185.17882 0.77621658 1.7415523 1.4891168 -0.9020193 -185.17882 0 1739700 -185.17882 -185.17882 -0.65696248 -0.46078455 -0.016552117 -1.4935508 -185.17882 0 1739800 -185.17882 -185.17882 0.16444298 0.54697711 -0.7701045 0.71645632 -185.17882 0 1739900 -185.17882 -185.17882 0.0058727396 0.0023450183 0.0077097739 0.0075634266 -185.17882 0 1740000 -185.17882 -185.17882 0.0003770889 -0.0042044925 0.0046282866 0.0007074726 -185.17882 0 1740073 -185.17882 -185.17882 4.9379351e-05 -2.6212534e-05 0.00011880442 5.5546166e-05 -185.17882 0 Loop time of 12.0803 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.176203504 -185.17882424 -185.17882424 Force two-norm initial, final = 0.586686 7.65359e-07 Force max component initial, final = 0.541291 4.96116e-07 Final line search alpha, max atom move = 1 4.96116e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2442 | 9.2442 | 9.2442 | 0.0 | 76.52 Neigh | 1.8914 | 1.8914 | 1.8914 | 0.0 | 15.66 Comm | 0.28699 | 0.28699 | 0.28699 | 0.0 | 2.38 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.022103 | 0.022103 | 0.022103 | 0.0 | 0.18 Other | | 0.6354 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 465 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740073 -185.11497 -185.11497 20.246343 -50.456599 -7.1834479 118.37907 -185.11497 0 1740100 -185.11673 -185.11673 -7.9763226 -7.5835285 -7.4780483 -8.8673911 -185.11673 0 1740200 -185.11695 -185.11695 2.2344307 3.7185707 3.6662799 -0.68155855 -185.11695 0 1740300 -185.117 -185.117 1.0736793 2.5624764 2.5789234 -1.920362 -185.117 0 1740400 -185.11702 -185.11702 0.57467067 1.222234 1.2031533 -0.70137528 -185.11702 0 1740500 -185.11702 -185.11702 -0.052332623 -0.030249131 -0.77708262 0.65033388 -185.11702 0 1740600 -185.11702 -185.11702 0.034608372 0.021642229 0.037807312 0.044375576 -185.11702 0 1740700 -185.11702 -185.11702 -0.11152149 -0.078009779 -0.091083669 -0.16547101 -185.11702 0 1740800 -185.11702 -185.11702 -0.014490445 -0.012711236 -0.020133876 -0.010626223 -185.11702 0 1740900 -185.11702 -185.11702 -0.00083187949 -0.002208158 -0.00061524219 0.00032776173 -185.11702 0 1740956 -185.11702 -185.11702 1.517593e-06 6.9545395e-05 -4.2890159e-05 -2.2102456e-05 -185.11702 0 Loop time of 13.4879 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 = -185.114969783 -185.117024417 -185.117024417 Force two-norm initial, final = 0.546057 3.65678e-07 Force max component initial, final = 0.494392 2.90586e-07 Final line search alpha, max atom move = 1 2.90586e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8723 | 9.8723 | 9.8723 | 0.0 | 73.19 Neigh | 2.3428 | 2.3428 | 2.3428 | 0.0 | 17.37 Comm | 0.46556 | 0.46556 | 0.46556 | 0.0 | 3.45 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0019071 | 0.0019071 | 0.0019071 | 0.0 | 0.01 Other | | 0.8049 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 502 Dangerous builds = 416 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740956 -185.06173 -185.06173 13.160809 -59.468199 -6.059253 105.00988 -185.06173 0 1741000 -185.06316 -185.06316 -2.2707788 -4.3064385 -1.8590807 -0.64681732 -185.06316 0 1741100 -185.06325 -185.06325 0.75757667 -0.18929511 -0.30473346 2.7667586 -185.06325 0 1741200 -185.06326 -185.06326 -0.019138394 -0.018761026 -0.010914881 -0.027739276 -185.06326 0 1741300 -185.06326 -185.06326 0.01847527 0.037248317 0.048519743 -0.03034225 -185.06326 0 1741400 -185.06326 -185.06326 0.0059613823 0.0052480082 0.0078298932 0.0048062454 -185.06326 0 1741484 -185.06326 -185.06326 2.3859277e-05 -0.00013858201 0.00018697933 2.3180512e-05 -185.06326 0 Loop time of 7.53238 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.061728834 -185.063257125 -185.063257125 Force two-norm initial, final = 0.511086 9.79372e-07 Force max component initial, final = 0.438661 7.81136e-07 Final line search alpha, max atom move = 1 7.81136e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9459 | 5.9459 | 5.9459 | 0.0 | 78.94 Neigh | 0.88922 | 0.88922 | 0.88922 | 0.0 | 11.81 Comm | 0.32071 | 0.32071 | 0.32071 | 0.0 | 4.26 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.02 Other | | 0.3753 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 198 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 : 1741484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741484 -185.01712 -185.01712 12.154237 -44.356787 -2.7705985 83.590095 -185.01712 0 1741500 -185.01794 -185.01794 0.35710737 -3.2202711 -3.8439434 8.1355367 -185.01794 0 1741600 -185.01814 -185.01814 2.5767811 3.7126125 2.9031268 1.1146041 -185.01814 0 1741700 -185.01818 -185.01818 -0.47372261 -0.6586464 -0.62350622 -0.13901521 -185.01818 0 1741800 -185.01818 -185.01818 -0.020795716 0.97508424 -0.52136299 -0.51610839 -185.01818 0 1741900 -185.01818 -185.01818 0.087497409 0.051120381 0.068786796 0.14258505 -185.01818 0 1741916 -185.01818 -185.01818 -0.00059710402 -0.00058314772 -0.00036059636 -0.00084756797 -185.01818 0 Loop time of 6.81669 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.017117198 -185.018184699 -185.018184699 Force two-norm initial, final = 0.401124 1.55356e-05 Force max component initial, final = 0.349238 3.54075e-06 Final line search alpha, max atom move = 1 3.54075e-06 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0932 | 5.0932 | 5.0932 | 0.0 | 74.72 Neigh | 1.2129 | 1.2129 | 1.2129 | 0.0 | 17.79 Comm | 0.1556 | 0.1556 | 0.1556 | 0.0 | 2.28 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.01 Other | | 0.3539 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 290 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741916 -184.98228 -184.98228 6.6895646 -36.644369 -3.561939 60.275002 -184.98228 0 1742000 -184.98284 -184.98284 -1.6015817 1.9104456 -1.4216589 -5.2935317 -184.98284 0 1742100 -184.98285 -184.98285 0.10443121 0.20733388 0.064275541 0.041684205 -184.98285 0 1742200 -184.98285 -184.98285 -0.049654488 0.048650764 -0.097751228 -0.099863001 -184.98285 0 1742300 -184.98285 -184.98285 0.020037457 -0.047320342 0.1161057 -0.0086729901 -184.98285 0 1742376 -184.98285 -184.98285 0.0030003119 0.0039040968 0.00504022 5.661899e-05 -184.98285 0 Loop time of 6.17701 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.982275095 -184.982853468 -184.982853468 Force two-norm initial, final = 0.299549 2.69187e-05 Force max component initial, final = 0.251873 2.10626e-05 Final line search alpha, max atom move = 1 2.10626e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2599 | 5.2599 | 5.2599 | 0.0 | 85.15 Neigh | 0.41977 | 0.41977 | 0.41977 | 0.0 | 6.80 Comm | 0.10262 | 0.10262 | 0.10262 | 0.0 | 1.66 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.02 Other | | 0.3936 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742376 -184.95838 -184.95838 8.6913936 -18.581517 -2.6516477 47.307346 -184.95838 0 1742400 -184.95866 -184.95866 3.7369977 1.3821192 -4.3650758 14.19395 -184.95866 0 1742500 -184.95869 -184.95869 0.52294682 0.30820687 0.1363029 1.1243307 -184.95869 0 1742600 -184.95869 -184.95869 1.5734428 1.0990981 1.0051143 2.6161161 -184.95869 0 1742700 -184.95869 -184.95869 -0.064292458 -0.076750581 -0.082514574 -0.03361222 -184.95869 0 1742800 -184.95869 -184.95869 0.031168262 0.029263136 0.026650316 0.037591336 -184.95869 0 1742900 -184.95869 -184.95869 0.0021091644 0.0066185804 0.0089994542 -0.0092905414 -184.95869 0 1743000 -184.95869 -184.95869 -0.0076043081 -0.00066193815 -0.0081182014 -0.014032785 -184.95869 0 1743100 -184.95869 -184.95869 -0.0051470117 -0.025849542 0.0053699284 0.0050385786 -184.95869 0 1743200 -184.95869 -184.95869 0.0022491264 -0.0013787319 0.0068542017 0.0012719094 -184.95869 0 1743300 -184.95869 -184.95869 -0.0084147739 -0.014432128 -0.00032447386 -0.01048772 -184.95869 0 1743400 -184.95869 -184.95869 0.00227452 0.00049546379 0.0046866745 0.0016414218 -184.95869 0 1743500 -184.95869 -184.95869 -3.214074e-06 -0.00020531343 -0.00025967608 0.00045534729 -184.95869 0 1743600 -184.95869 -184.95869 1.3388772e-07 1.2551067e-07 1.299424e-07 1.4621009e-07 -184.95869 0 1743700 -184.95869 -184.95869 -1.4501538e-09 -3.2860536e-09 -4.4278151e-09 3.3634072e-09 -184.95869 0 1743756 -184.95869 -184.95869 5.99471e-10 1.9117123e-09 3.7546216e-09 -3.8679209e-09 -184.95869 0 Loop time of 17.8255 on 1 procs for 1380 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.95838344 -184.958692584 -184.958692584 Force two-norm initial, final = 0.215754 3.46036e-11 Force max component initial, final = 0.197702 1.61636e-11 Final line search alpha, max atom move = 1 1.61636e-11 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.654 | 15.654 | 15.654 | 0.0 | 87.82 Neigh | 0.49001 | 0.49001 | 0.49001 | 0.0 | 2.75 Comm | 0.3792 | 0.3792 | 0.3792 | 0.0 | 2.13 Output | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.00 Modify | 0.023247 | 0.023247 | 0.023247 | 0.0 | 0.13 Other | | 1.278 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743756 -184.94624 -184.94624 4.3311394 -14.467051 -0.58354497 28.044015 -184.94624 0 1743800 -184.94633 -184.94633 -2.8049731 -1.4967777 -2.8621417 -4.0560001 -184.94633 0 1743900 -184.94634 -184.94634 -0.68185488 -0.17169849 -1.2294038 -0.64446235 -184.94634 0 1744000 -184.94634 -184.94634 0.10578667 0.23953322 0.18437377 -0.10654698 -184.94634 0 1744100 -184.94634 -184.94634 -0.0023436006 -0.0047898612 -0.03448129 0.03224035 -184.94634 0 1744200 -184.94634 -184.94634 4.2462499e-07 7.2335631e-07 4.1621149e-07 1.3430716e-07 -184.94634 0 1744257 -184.94634 -184.94634 2.1132771e-08 -7.3118421e-08 2.3223289e-08 1.1329345e-07 -184.94634 0 Loop time of 6.48822 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.946237495 -184.94634336 -184.94634336 Force two-norm initial, final = 0.133368 4.26034e-09 Force max component initial, final = 0.11721 1.11419e-09 Final line search alpha, max atom move = 0.5 5.57095e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7765 | 5.7765 | 5.7765 | 0.0 | 89.03 Neigh | 0.078681 | 0.078681 | 0.078681 | 0.0 | 1.21 Comm | 0.16713 | 0.16713 | 0.16713 | 0.0 | 2.58 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.02 Other | | 0.4646 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744257 -184.94546 -184.94546 0.2697791 -1.9455601 0.46561272 2.2892847 -184.94546 0 1744300 -184.94546 -184.94546 0.0078926517 0.062303086 -0.014893554 -0.023731577 -184.94546 0 1744400 -184.94546 -184.94546 0.0062821148 -0.0091478663 0.026723619 0.001270592 -184.94546 0 1744500 -184.94546 -184.94546 0.011465047 0.011474812 0.01592342 0.0069969101 -184.94546 0 1744600 -184.94546 -184.94546 0.0013027085 0.0017323314 0.000454175 0.0017216191 -184.94546 0 1744607 -184.94546 -184.94546 -0.00028588902 0.000546733 0.00029700604 -0.0017014061 -184.94546 0 Loop time of 4.38992 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.945455536 -184.945459693 -184.945459693 Force two-norm initial, final = 0.013386 1.20944e-05 Force max component initial, final = 0.0095686 7.11139e-06 Final line search alpha, max atom move = 1 7.11139e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9545 | 3.9545 | 3.9545 | 0.0 | 90.08 Neigh | 0.019277 | 0.019277 | 0.019277 | 0.0 | 0.44 Comm | 0.11547 | 0.11547 | 0.11547 | 0.0 | 2.63 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.2997 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 1744607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744607 -184.95611 -184.95611 0.23272209 15.85257 -0.47837684 -14.676027 -184.95611 0 1744700 -184.95616 -184.95616 -0.0015688094 0.045851679 0.017261336 -0.067819444 -184.95616 0 1744800 -184.95616 -184.95616 -0.095530517 -0.14810761 -0.044231779 -0.094252158 -184.95616 0 1744900 -184.95616 -184.95616 0.00046814387 0.019179375 -0.0052838287 -0.012491114 -184.95616 0 1745000 -184.95616 -184.95616 0.00016720111 -0.00020292776 0.00046082546 0.00024370565 -184.95616 0 1745100 -184.95616 -184.95616 0.0010354435 0.0018512179 0.00031888111 0.00093623158 -184.95616 0 1745200 -184.95616 -184.95616 -0.00024812767 0.00057737747 -0.0014692098 0.00014744933 -184.95616 0 1745244 -184.95616 -184.95616 -0.00013239583 -0.00061180887 0.00075051584 -0.00053589448 -184.95616 0 Loop time of 8.0091 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.956105332 -184.9561565 -184.9561565 Force two-norm initial, final = 0.0917323 4.73216e-06 Force max component initial, final = 0.0662597 3.13704e-06 Final line search alpha, max atom move = 1 3.13704e-06 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0462 | 7.0462 | 7.0462 | 0.0 | 87.98 Neigh | 0.097953 | 0.097953 | 0.097953 | 0.0 | 1.22 Comm | 0.23702 | 0.23702 | 0.23702 | 0.0 | 2.96 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.27 Other | | 0.606 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745244 -184.97805 -184.97805 -7.8307565 25.446319 -2.3775563 -46.561032 -184.97805 0 1745300 -184.97833 -184.97833 2.233947 2.6398213 3.185445 0.87657471 -184.97833 0 1745400 -184.97837 -184.97837 0.010487139 -0.77438624 1.0361076 -0.23025998 -184.97837 0 1745500 -184.97837 -184.97837 0.013434622 0.023038757 -0.0043611762 0.021626286 -184.97837 0 1745600 -184.97837 -184.97837 -0.0064873878 0.089927108 -0.078278645 -0.031110627 -184.97837 0 1745700 -184.97837 -184.97837 0.00058683256 -0.0016927799 0.0032844693 0.00016880828 -184.97837 0 1745742 -184.97837 -184.97837 1.0506994e-06 -2.8073412e-06 1.6842283e-06 4.2752112e-06 -184.97837 0 Loop time of 6.63874 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.978053673 -184.978369187 -184.978369187 Force two-norm initial, final = 0.224303 1.51196e-07 Force max component initial, final = 0.194612 3.64747e-08 Final line search alpha, max atom move = 1 3.64747e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4675 | 5.4675 | 5.4675 | 0.0 | 82.36 Neigh | 0.5605 | 0.5605 | 0.5605 | 0.0 | 8.44 Comm | 0.29606 | 0.29606 | 0.29606 | 0.0 | 4.46 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.017276 | 0.017276 | 0.017276 | 0.0 | 0.26 Other | | 0.2972 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 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 : 1745742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745742 -185.01128 -185.01128 -5.7139103 30.695939 1.7224062 -49.560076 -185.01128 0 1745800 -185.01175 -185.01175 0.84738436 0.83814686 0.80376577 0.90024046 -185.01175 0 1745900 -185.01176 -185.01176 -0.21883745 -0.6675591 -0.9521047 0.96315145 -185.01176 0 1746000 -185.01176 -185.01176 0.12979636 0.082826867 0.034876156 0.27168606 -185.01176 0 1746100 -185.01176 -185.01176 -0.0014161701 -0.0015615077 -0.0014111469 -0.0012758557 -185.01176 0 1746200 -185.01176 -185.01176 -5.2545572e-06 -8.2665817e-06 -1.8034331e-05 1.0537242e-05 -185.01176 0 1746300 -185.01176 -185.01176 -1.9675282e-08 -8.2742632e-09 -3.4446158e-08 -1.6305425e-08 -185.01176 0 1746356 -185.01176 -185.01176 1.8109342e-09 8.1505159e-10 2.5559735e-09 2.0617776e-09 -185.01176 0 Loop time of 8.0972 on 1 procs for 614 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 = -185.011278471 -185.011762765 -185.011762765 Force two-norm initial, final = 0.248109 2.04228e-11 Force max component initial, final = 0.20712 1.06816e-11 Final line search alpha, max atom move = 1 1.06816e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9139 | 6.9139 | 6.9139 | 0.0 | 85.39 Neigh | 0.29413 | 0.29413 | 0.29413 | 0.0 | 3.63 Comm | 0.23579 | 0.23579 | 0.23579 | 0.0 | 2.91 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.02 Other | | 0.6519 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 82 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 : 1746356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746356 -185.05421 -185.05421 -6.9728417 38.20959 13.720721 -72.848836 -185.05421 0 1746400 -185.05501 -185.05501 -2.2299045 -0.58662516 2.8892473 -8.9923356 -185.05501 0 1746500 -185.05506 -185.05506 1.211451 2.3018401 1.9828983 -0.65038555 -185.05506 0 1746600 -185.05508 -185.05508 0.8488689 1.6294083 1.9259321 -1.0087337 -185.05508 0 1746700 -185.05509 -185.05509 0.48414452 0.9711694 0.80486708 -0.32360292 -185.05509 0 1746800 -185.05509 -185.05509 0.16021756 0.12345675 0.15318782 0.20400811 -185.05509 0 1746900 -185.05509 -185.05509 -0.11368012 -0.22850967 -0.038421788 -0.074108892 -185.05509 0 1747000 -185.05509 -185.05509 -0.096607532 -0.084891175 -0.13934041 -0.065591012 -185.05509 0 1747100 -185.05509 -185.05509 0.11901702 0.064596912 0.08186184 0.2105923 -185.05509 0 1747200 -185.05509 -185.05509 0.038035987 0.059555745 0.016877727 0.037674489 -185.05509 0 1747300 -185.05509 -185.05509 0.01958566 0.025143973 0.014967612 0.018645395 -185.05509 0 1747400 -185.05509 -185.05509 0.01870602 0.026619934 0.0086249327 0.020873194 -185.05509 0 1747500 -185.05509 -185.05509 -0.056186027 -0.062227514 -0.093425331 -0.012905236 -185.05509 0 1747600 -185.05509 -185.05509 -0.023228909 0.00095744412 -0.042055246 -0.028588925 -185.05509 0 1747700 -185.05509 -185.05509 0.00048073024 -0.0022366171 0.0058741046 -0.0021952968 -185.05509 0 1747800 -185.05509 -185.05509 -0.00032310885 -8.9213815e-05 -0.00054860638 -0.00033150635 -185.05509 0 1747854 -185.05509 -185.05509 -7.0924555e-05 -0.00024130688 6.0068739e-05 -3.1535523e-05 -185.05509 0 Loop time of 21.6709 on 1 procs for 1498 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 = -185.054213366 -185.055092788 -185.055092788 Force two-norm initial, final = 0.353701 1.19055e-06 Force max component initial, final = 0.304423 1.00808e-06 Final line search alpha, max atom move = 1 1.00808e-06 Iterations, force evaluations = 1498 2994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.58 | 17.58 | 17.58 | 0.0 | 81.12 Neigh | 2.089 | 2.089 | 2.089 | 0.0 | 9.64 Comm | 0.702 | 0.702 | 0.702 | 0.0 | 3.24 Output | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.00 Modify | 0.0032518 | 0.0032518 | 0.0032518 | 0.0 | 0.02 Other | | 1.296 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 439 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747854 -185.10562 -185.10562 -11.614117 43.65135 13.676729 -92.170429 -185.10562 0 1747900 -185.10683 -185.10683 -2.2038047 1.2227839 -6.6332778 -1.2009203 -185.10683 0 1748000 -185.10693 -185.10693 0.033672565 -0.38814371 -0.32855101 0.81771242 -185.10693 0 1748100 -185.10694 -185.10694 0.0084749861 0.099675206 -0.030791358 -0.04345889 -185.10694 0 1748200 -185.10694 -185.10694 -0.027784638 0.25849349 -0.065324372 -0.27652303 -185.10694 0 1748300 -185.10694 -185.10694 0.033647655 -0.019267724 -0.0063064454 0.12651714 -185.10694 0 1748400 -185.10694 -185.10694 0.04397585 0.052720707 0.0589015 0.020305344 -185.10694 0 1748500 -185.10694 -185.10694 -0.00087343584 4.5557691e-05 -0.00045492552 -0.0022109397 -185.10694 0 1748560 -185.10694 -185.10694 8.5130208e-07 2.5190757e-06 -2.806697e-06 2.8415276e-06 -185.10694 0 Loop time of 9.9485 on 1 procs for 706 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.105615766 -185.106940053 -185.106940053 Force two-norm initial, final = 0.436104 1.37691e-06 Force max component initial, final = 0.385112 3.35527e-07 Final line search alpha, max atom move = 0.5 1.67763e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2285 | 8.2285 | 8.2285 | 0.0 | 82.71 Neigh | 0.75849 | 0.75849 | 0.75849 | 0.0 | 7.62 Comm | 0.28336 | 0.28336 | 0.28336 | 0.0 | 2.85 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.02 Other | | 0.6764 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 157 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748560 -185.16469 -185.16469 -24.229062 39.411272 11.881144 -123.9796 -185.16469 0 1748600 -185.16651 -185.16651 7.9076922 12.828965 8.3840252 2.5100869 -185.16651 0 1748700 -185.16675 -185.16675 0.40234543 0.50560215 0.40679886 0.29463528 -185.16675 0 1748800 -185.16676 -185.16676 0.033648144 0.12391737 -0.022058621 -0.00091431324 -185.16676 0 1748900 -185.16677 -185.16677 0.016713657 0.12872373 -0.1338862 0.055303444 -185.16677 0 1749000 -185.16677 -185.16677 0.10698451 0.023637289 0.16649609 0.13082013 -185.16677 0 1749100 -185.16677 -185.16677 0.0005981176 -8.2845704e-07 0.001486376 0.00030880524 -185.16677 0 1749200 -185.16677 -185.16677 -0.00017472698 -0.00041468272 0.00032164483 -0.00043114305 -185.16677 0 1749297 -185.16677 -185.16677 -3.5572096e-07 1.8874502e-06 -2.6351062e-06 -3.1950683e-07 -185.16677 0 Loop time of 10.5996 on 1 procs for 737 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.164694809 -185.166766908 -185.166766908 Force two-norm initial, final = 0.552429 4.62666e-08 Force max component initial, final = 0.517942 1.10058e-08 Final line search alpha, max atom move = 0.5 5.50292e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9918 | 8.9918 | 8.9918 | 0.0 | 84.83 Neigh | 0.73784 | 0.73784 | 0.73784 | 0.0 | 6.96 Comm | 0.28508 | 0.28508 | 0.28508 | 0.0 | 2.69 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.042379 | 0.042379 | 0.042379 | 0.0 | 0.40 Other | | 0.5422 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 170 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749297 -185.23 -185.23 -34.119309 37.0399 -0.7737489 -138.62408 -185.23 0 1749300 -185.23035 -185.23035 -32.278012 -68.499353 42.827669 -71.162351 -185.23035 0 1749400 -185.23254 -185.23254 2.5277375 1.5134545 3.4476797 2.6220782 -185.23254 0 1749500 -185.23263 -185.23263 -2.6487073 -1.689445 0.53567201 -6.792349 -185.23263 0 1749600 -185.23265 -185.23265 0.42317981 -0.072943161 0.53249338 0.80998921 -185.23265 0 1749700 -185.23265 -185.23265 0.2491522 0.27515231 -0.058451418 0.53075572 -185.23265 0 1749800 -185.23265 -185.23265 0.11312003 0.034340797 0.083713966 0.22130532 -185.23265 0 1749900 -185.23265 -185.23265 0.085797466 0.10081324 0.15460227 0.0019768848 -185.23265 0 1750000 -185.23265 -185.23265 0.032265151 -0.026719479 0.0092546955 0.11426024 -185.23265 0 1750100 -185.23265 -185.23265 -0.011402388 -0.021104301 -0.0089337061 -0.0041691573 -185.23265 0 1750200 -185.23265 -185.23265 -2.8143741e-05 -0.00011775579 -0.00015242519 0.00018574976 -185.23265 0 1750300 -185.23265 -185.23265 7.3233982e-05 8.0136848e-05 4.9418869e-06 0.00013462321 -185.23265 0 1750371 -185.23265 -185.23265 1.4175233e-07 -3.056909e-07 5.8426441e-07 1.4668347e-07 -185.23265 0 Loop time of 15.5699 on 1 procs for 1074 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.230004944 -185.232648803 -185.232648803 Force two-norm initial, final = 0.606745 1.225e-08 Force max component initial, final = 0.578969 3.33913e-09 Final line search alpha, max atom move = 0.5 1.66957e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.878 | 12.878 | 12.878 | 0.0 | 82.71 Neigh | 1.2237 | 1.2237 | 1.2237 | 0.0 | 7.86 Comm | 0.5832 | 0.5832 | 0.5832 | 0.0 | 3.75 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.002615 | 0.002615 | 0.002615 | 0.0 | 0.02 Other | | 0.8816 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 284 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750371 -185.29972 -185.29972 -29.330711 35.295119 7.1816016 -130.46885 -185.29972 0 1750400 -185.302 -185.302 5.1020794 6.7277602 2.7948738 5.7836041 -185.302 0 1750500 -185.30226 -185.30226 0.50573093 2.0568084 3.7156043 -4.2552198 -185.30226 0 1750600 -185.30229 -185.30229 1.5589455 0.26656649 0.60866324 3.8016069 -185.30229 0 1750700 -185.3023 -185.3023 1.5369867 1.0701176 0.74341502 2.7974276 -185.3023 0 1750800 -185.30231 -185.30231 0.042302636 0.26537693 -0.12103736 -0.017431667 -185.30231 0 1750900 -185.30231 -185.30231 -0.13481224 -0.1435597 -0.011320457 -0.24955656 -185.30231 0 1751000 -185.30231 -185.30231 0.057387692 0.053825028 0.10871799 0.0096200589 -185.30231 0 1751100 -185.30231 -185.30231 -0.00072912464 0.0098920774 -0.012533274 0.00045382238 -185.30231 0 1751200 -185.30231 -185.30231 -0.0034343637 0.016774021 0.0013486286 -0.02842574 -185.30231 0 1751300 -185.30231 -185.30231 -0.028992551 -0.047278273 -0.013086006 -0.026613374 -185.30231 0 1751400 -185.30231 -185.30231 0.0022089829 0.030450021 -0.01891777 -0.0049053022 -185.30231 0 1751500 -185.30231 -185.30231 0.0025879056 -0.0084930527 0.013209832 0.0030469377 -185.30231 0 1751600 -185.30231 -185.30231 3.0119216e-06 -3.6291324e-05 -1.6923351e-05 6.225044e-05 -185.30231 0 1751650 -185.30231 -185.30231 1.6602026e-05 2.1312131e-06 5.2417389e-06 4.2433126e-05 -185.30231 0 Loop time of 19.0004 on 1 procs for 1279 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 = -185.299723719 -185.302311808 -185.302311808 Force two-norm initial, final = 0.573416 1.82115e-07 Force max component initial, final = 0.54469 1.77185e-07 Final line search alpha, max atom move = 1 1.77185e-07 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.624 | 15.624 | 15.624 | 0.0 | 82.23 Neigh | 1.765 | 1.765 | 1.765 | 0.0 | 9.29 Comm | 0.50808 | 0.50808 | 0.50808 | 0.0 | 2.67 Output | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.00 Modify | 0.0027812 | 0.0027812 | 0.0027812 | 0.0 | 0.01 Other | | 1.1 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22461 ave 22461 max 22461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22461 Ave neighs/atom = 193.629 Neighbor list builds = 421 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751650 -185.36955 -185.36955 -33.303698 35.655563 6.0721233 -141.63878 -185.36955 0 1751700 -185.37223 -185.37223 -0.66926931 0.15673654 -0.43288186 -1.7316626 -185.37223 0 1751800 -185.37231 -185.37231 1.8160066 0.7342109 0.45073133 4.2630774 -185.37231 0 1751900 -185.37237 -185.37237 0.36762978 -0.30234536 0.30253981 1.1026949 -185.37237 0 1752000 -185.37238 -185.37238 -0.60195519 -1.1553192 1.3268046 -1.9773509 -185.37238 0 1752100 -185.37238 -185.37238 -0.082690024 -0.34915843 -0.0074335035 0.10852186 -185.37238 0 1752200 -185.37238 -185.37238 0.093841587 0.046322676 0.18190457 0.053297518 -185.37238 0 1752300 -185.37238 -185.37238 0.025939419 0.12927082 -0.026457831 -0.024994736 -185.37238 0 1752400 -185.37238 -185.37238 0.00050226121 0.012014246 -0.013151388 0.0026439259 -185.37238 0 1752500 -185.37238 -185.37238 2.9023814e-05 -2.4943014e-05 7.4350605e-05 3.7663852e-05 -185.37238 0 1752600 -185.37238 -185.37238 -9.0649932e-09 1.2914065e-07 -1.9752634e-07 4.1190705e-08 -185.37238 0 1752700 -185.37238 -185.37238 -6.4036256e-10 -1.6153554e-09 -1.750529e-09 1.4447967e-09 -185.37238 0 1752800 -185.37238 -185.37238 -1.206438e-09 -6.7280659e-10 -2.237054e-09 -7.0945345e-10 -185.37238 0 1752851 -185.37238 -185.37238 1.8834342e-10 -7.5659644e-11 8.1340751e-11 5.5934915e-10 -185.37238 0 Loop time of 17.7052 on 1 procs for 1201 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 = -185.369552409 -185.372382454 -185.372382454 Force two-norm initial, final = 0.617999 2.64897e-12 Force max component initial, final = 0.591146 2.33495e-12 Final line search alpha, max atom move = 1 2.33495e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.046 | 14.046 | 14.046 | 0.0 | 79.33 Neigh | 1.9661 | 1.9661 | 1.9661 | 0.0 | 11.10 Comm | 0.56331 | 0.56331 | 0.56331 | 0.0 | 3.18 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.0025437 | 0.0025437 | 0.0025437 | 0.0 | 0.01 Other | | 1.127 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 367 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752851 -185.43641 -185.43641 -17.783283 37.16866 20.920559 -111.43907 -185.43641 0 1752900 -185.43843 -185.43843 3.3522146 -24.728591 20.808761 13.976474 -185.43843 0 1753000 -185.43854 -185.43854 -1.8457307 -1.4264188 -0.22273078 -3.8880425 -185.43854 0 1753100 -185.43856 -185.43856 -1.1901794 -0.17750752 -0.31542813 -3.0776026 -185.43856 0 1753200 -185.43857 -185.43857 -0.015675662 -0.084683238 -0.12292985 0.1605861 -185.43857 0 1753300 -185.43857 -185.43857 -0.10189855 -0.14352117 0.035358852 -0.19753332 -185.43857 0 1753400 -185.43857 -185.43857 -0.0040783783 -0.021593228 -0.051420943 0.060779035 -185.43857 0 1753500 -185.43857 -185.43857 0.0094094124 0.020173608 0.024335987 -0.016281358 -185.43857 0 1753586 -185.43857 -185.43857 -9.5995477e-05 0.00039377576 -9.1858491e-05 -0.0005899037 -185.43857 0 Loop time of 11.1323 on 1 procs for 735 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 = -185.436412325 -185.43856839 -185.43856839 Force two-norm initial, final = 0.505969 7.67365e-06 Force max component initial, final = 0.464936 2.4618e-06 Final line search alpha, max atom move = 1 2.4618e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4598 | 8.4598 | 8.4598 | 0.0 | 75.99 Neigh | 1.7057 | 1.7057 | 1.7057 | 0.0 | 15.32 Comm | 0.3662 | 0.3662 | 0.3662 | 0.0 | 3.29 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.021931 | 0.021931 | 0.021931 | 0.0 | 0.20 Other | | 0.5785 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 395 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753586 -185.49543 -185.49543 -23.365275 16.668499 18.70874 -105.47306 -185.49543 0 1753600 -185.49672 -185.49672 -5.8422252 -15.264085 -14.579716 12.317125 -185.49672 0 1753700 -185.49723 -185.49723 5.2032433 3.8365797 4.5257073 7.2474428 -185.49723 0 1753800 -185.49727 -185.49727 0.48479528 0.82032877 -1.0578343 1.6918913 -185.49727 0 1753900 -185.49727 -185.49727 -0.10622543 0.05699516 -0.2745519 -0.10111956 -185.49727 0 1754000 -185.49727 -185.49727 0.0047816372 -0.01796498 0.028831436 0.0034784552 -185.49727 0 1754100 -185.49727 -185.49727 -0.00050045661 -0.0057042912 -0.0056841022 0.0098870236 -185.49727 0 1754200 -185.49727 -185.49727 0.0061705196 0.01109421 -0.00050599964 0.0079233481 -185.49727 0 1754202 -185.49727 -185.49727 0.0014845939 -0.0038379811 0.0091331202 -0.00084135734 -185.49727 0 Loop time of 8.60884 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.49543272 -185.497267687 -185.497267687 Force two-norm initial, final = 0.45947 5.02426e-05 Force max component initial, final = 0.439964 3.8087e-05 Final line search alpha, max atom move = 1 3.8087e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9203 | 6.9203 | 6.9203 | 0.0 | 80.39 Neigh | 0.86705 | 0.86705 | 0.86705 | 0.0 | 10.07 Comm | 0.32565 | 0.32565 | 0.32565 | 0.0 | 3.78 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.02 Other | | 0.4943 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 202 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 : 1754202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754202 -185.54398 -185.54398 -13.898756 6.5492472 32.806277 -81.051793 -185.54398 0 1754300 -185.54508 -185.54508 0.90469161 -4.0801306 0.86190386 5.9323016 -185.54508 0 1754400 -185.54513 -185.54513 -0.036080597 -0.11126521 0.094954673 -0.091931253 -185.54513 0 1754500 -185.54513 -185.54513 0.10133866 0.14659172 0.27434502 -0.11692074 -185.54513 0 1754600 -185.54513 -185.54513 0.02456419 0.0030864905 0.086835643 -0.016229562 -185.54513 0 1754668 -185.54513 -185.54513 0.00053900427 -0.00026012137 0.0010930477 0.00078408649 -185.54513 0 Loop time of 6.31538 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.543977667 -185.545127028 -185.545127028 Force two-norm initial, final = 0.371379 1.04521e-05 Force max component initial, final = 0.33802 4.55721e-06 Final line search alpha, max atom move = 1 4.55721e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3598 | 5.3598 | 5.3598 | 0.0 | 84.87 Neigh | 0.44757 | 0.44757 | 0.44757 | 0.0 | 7.09 Comm | 0.14515 | 0.14515 | 0.14515 | 0.0 | 2.30 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.02 Other | | 0.3617 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 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 : 1754668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754668 -185.57869 -185.57869 -13.626952 -12.899386 29.752053 -57.733524 -185.57869 0 1754700 -185.57923 -185.57923 -1.73227 -1.3550092 -5.3282838 1.4864831 -185.57923 0 1754800 -185.57929 -185.57929 -0.56596888 -1.2021583 -0.51343456 0.017686196 -185.57929 0 1754900 -185.57929 -185.57929 -0.058007188 -0.092071262 -0.01252646 -0.069423842 -185.57929 0 1755000 -185.57929 -185.57929 0.0094738169 -0.0022430803 0.035427644 -0.0047631124 -185.57929 0 1755100 -185.57929 -185.57929 -0.0047587293 -0.0077806544 0.00024362835 -0.0067391617 -185.57929 0 1755200 -185.57929 -185.57929 0.0025028589 0.002703317 0.0027052739 0.0020999857 -185.57929 0 1755258 -185.57929 -185.57929 0.00060011928 0.00037730207 0.00052632909 0.00089672668 -185.57929 0 Loop time of 7.70979 on 1 procs for 590 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 = -185.57869366 -185.579294623 -185.579294623 Force two-norm initial, final = 0.280031 6.59777e-06 Force max component initial, final = 0.240742 3.73968e-06 Final line search alpha, max atom move = 1 3.73968e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9247 | 6.9247 | 6.9247 | 0.0 | 89.82 Neigh | 0.12076 | 0.12076 | 0.12076 | 0.0 | 1.57 Comm | 0.11251 | 0.11251 | 0.11251 | 0.0 | 1.46 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.02 Other | | 0.5503 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755258 -185.59747 -185.59747 -6.350727 -24.774299 36.205289 -30.483171 -185.59747 0 1755300 -185.59765 -185.59765 -0.00042030298 2.813791 2.3521616 -5.1672135 -185.59765 0 1755400 -185.59767 -185.59767 -0.046946571 -0.067075598 -0.0798602 0.0060960827 -185.59767 0 1755500 -185.59767 -185.59767 -0.020380024 -0.029050979 -0.010736638 -0.021352455 -185.59767 0 1755600 -185.59767 -185.59767 -0.000384687 0.0038490603 -0.003794543 -0.0012085784 -185.59767 0 1755635 -185.59767 -185.59767 -3.2522989e-07 2.0866556e-06 -2.4835102e-06 -5.7883503e-07 -185.59767 0 Loop time of 4.99471 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.597470893 -185.597665954 -185.597665954 Force two-norm initial, final = 0.22415 2.7839e-07 Force max component initial, final = 0.150953 5.66446e-08 Final line search alpha, max atom move = 0.5 2.83223e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1087 | 4.1087 | 4.1087 | 0.0 | 82.26 Neigh | 0.28922 | 0.28922 | 0.28922 | 0.0 | 5.79 Comm | 0.17813 | 0.17813 | 0.17813 | 0.0 | 3.57 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.02 Other | | 0.4176 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 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 : 1755635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755635 -185.60045 -185.60045 -1.1175529 -38.539129 39.454581 -4.2681109 -185.60045 0 1755700 -185.60051 -185.60051 -0.0029362946 -0.0053343197 0.03888907 -0.042363634 -185.60051 0 1755800 -185.60051 -185.60051 -0.013612621 -0.093127989 0.17759273 -0.1253026 -185.60051 0 1755900 -185.60051 -185.60051 -0.047655544 -0.092187565 -0.025665326 -0.02511374 -185.60051 0 1756000 -185.60051 -185.60051 0.0044033079 0.0021355691 0.0079964095 0.0030779451 -185.60051 0 1756100 -185.60051 -185.60051 -4.36698e-05 -0.00011461007 -0.00016073846 0.00014433913 -185.60051 0 1756126 -185.60051 -185.60051 -0.00023129511 -0.00021166166 -0.00022869036 -0.00025353331 -185.60051 0 Loop time of 6.16438 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.600453917 -185.600506384 -185.600506384 Force two-norm initial, final = 0.230727 2.9344e-06 Force max component initial, final = 0.164492 1.05703e-06 Final line search alpha, max atom move = 1 1.05703e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4289 | 5.4289 | 5.4289 | 0.0 | 88.07 Neigh | 0.051117 | 0.051117 | 0.051117 | 0.0 | 0.83 Comm | 0.18825 | 0.18825 | 0.18825 | 0.0 | 3.05 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.021396 | 0.021396 | 0.021396 | 0.0 | 0.35 Other | | 0.4745 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756126 -185.58982 -185.58982 -0.63840173 -57.513391 41.045643 14.552543 -185.58982 0 1756200 -185.58994 -185.58994 -0.57424311 -1.6002019 -0.33067777 0.20815031 -185.58994 0 1756300 -185.58994 -185.58994 -0.00060176947 -0.0044675666 0.0020533127 0.0006089455 -185.58994 0 1756400 -185.58994 -185.58994 -0.0026025633 -0.0037353075 -0.00087826247 -0.0031941198 -185.58994 0 1756410 -185.58994 -185.58994 -2.2614463e-05 0.00073837692 -0.0010652998 0.0002590795 -185.58994 0 Loop time of 3.63275 on 1 procs for 284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.589822375 -185.589940028 -185.589940028 Force two-norm initial, final = 0.301142 6.05976e-06 Force max component initial, final = 0.239779 4.44007e-06 Final line search alpha, max atom move = 1 4.44007e-06 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2341 | 3.2341 | 3.2341 | 0.0 | 89.02 Neigh | 0.13297 | 0.13297 | 0.13297 | 0.0 | 3.66 Comm | 0.072713 | 0.072713 | 0.072713 | 0.0 | 2.00 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.02 Other | | 0.1923 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756410 -185.56896 -185.56896 2.8157248 -64.66088 40.885379 32.222676 -185.56896 0 1756500 -185.56924 -185.56924 -0.14060228 -0.074342274 -0.22014247 -0.12732211 -185.56924 0 1756600 -185.56924 -185.56924 0.25282633 0.23343738 0.039520442 0.48552117 -185.56924 0 1756700 -185.56924 -185.56924 -0.026635176 -0.082135172 -0.1028849 0.10511454 -185.56924 0 1756800 -185.56925 -185.56925 0.23879315 0.23272589 0.27615472 0.20749883 -185.56925 0 1756900 -185.56925 -185.56925 0.00057744013 -0.0017874341 0.0048110393 -0.0012912848 -185.56925 0 1757000 -185.56925 -185.56925 8.3399758e-06 -1.4339811e-05 6.3815549e-05 -2.445581e-05 -185.56925 0 1757033 -185.56925 -185.56925 -4.0444601e-05 -4.3459945e-05 -3.9713901e-05 -3.8159958e-05 -185.56925 0 Loop time of 8.06972 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.568960136 -185.569245669 -185.569245669 Force two-norm initial, final = 0.347316 4.01246e-07 Force max component initial, final = 0.269577 1.81264e-07 Final line search alpha, max atom move = 1 1.81264e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0403 | 7.0403 | 7.0403 | 0.0 | 87.24 Neigh | 0.33524 | 0.33524 | 0.33524 | 0.0 | 4.15 Comm | 0.13377 | 0.13377 | 0.13377 | 0.0 | 1.66 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.27 Other | | 0.5386 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 73 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 : 1757033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757033 -185.59386 -185.59386 -8.3217775 1.254083 15.917649 -42.137064 -185.59386 0 1757100 -185.59416 -185.59416 0.41295273 4.3579825 -0.039760713 -3.0793636 -185.59416 0 1757200 -185.59417 -185.59417 -1.5973238 -0.68412643 -1.616684 -2.491161 -185.59417 0 1757300 -185.59418 -185.59418 -0.088211439 -0.13751602 0.086227367 -0.21334566 -185.59418 0 1757400 -185.59418 -185.59418 -0.021332688 0.062363087 -0.48688573 0.36052457 -185.59418 0 1757500 -185.59418 -185.59418 -0.0055746454 -0.022439132 -0.0012824226 0.0069976187 -185.59418 0 1757600 -185.59418 -185.59418 0.020708521 -0.041350491 0.040965025 0.062511028 -185.59418 0 1757667 -185.59418 -185.59418 -7.8064218e-05 -0.0003571468 -0.0013638117 0.0014867658 -185.59418 0 Loop time of 8.27966 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.593860018 -185.594177793 -185.594177793 Force two-norm initial, final = 0.190951 2.2432e-05 Force max component initial, final = 0.175678 6.19927e-06 Final line search alpha, max atom move = 1 6.19927e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0754 | 7.0754 | 7.0754 | 0.0 | 85.46 Neigh | 0.39251 | 0.39251 | 0.39251 | 0.0 | 4.74 Comm | 0.19219 | 0.19219 | 0.19219 | 0.0 | 2.32 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.02 Other | | 0.618 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757667 -185.56981 -185.56981 8.1300617 -60.112746 42.74697 41.755961 -185.56981 0 1757700 -185.57014 -185.57014 1.396878 0.68037334 2.2717564 1.2385043 -185.57014 0 1757800 -185.57018 -185.57018 -0.031890019 -0.10640691 -0.075939147 0.086675997 -185.57018 0 1757900 -185.57018 -185.57018 -0.0093675231 -0.010920692 -0.0010993027 -0.016082575 -185.57018 0 1758000 -185.57018 -185.57018 -0.003018675 -0.0062673586 -7.8991822e-05 -0.0027096746 -185.57018 0 1758100 -185.57018 -185.57018 2.6172312e-05 5.4414422e-05 -2.7836699e-05 5.1939212e-05 -185.57018 0 1758161 -185.57018 -185.57018 1.8229155e-05 1.6750953e-05 1.7389933e-05 2.054658e-05 -185.57018 0 Loop time of 6.6169 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.569807113 -185.570176357 -185.570176357 Force two-norm initial, final = 0.355 1.69043e-07 Force max component initial, final = 0.250603 8.56477e-08 Final line search alpha, max atom move = 1 8.56477e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6608 | 5.6608 | 5.6608 | 0.0 | 85.55 Neigh | 0.4022 | 0.4022 | 0.4022 | 0.0 | 6.08 Comm | 0.12503 | 0.12503 | 0.12503 | 0.0 | 1.89 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.02 Other | | 0.4276 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758161 -185.54178 -185.54178 9.7081716 -58.029119 38.831875 48.321758 -185.54178 0 1758200 -185.54219 -185.54219 -0.36336211 0.66297255 -0.54731107 -1.2057478 -185.54219 0 1758300 -185.54223 -185.54223 1.5563328 2.5086062 0.24335897 1.9170332 -185.54223 0 1758400 -185.54223 -185.54223 -0.21773309 -0.072914879 -0.14908744 -0.43119695 -185.54223 0 1758500 -185.54223 -185.54223 -0.043978413 -0.021773363 -0.056316605 -0.053845272 -185.54223 0 1758600 -185.54223 -185.54223 0.038383374 0.081821908 0.06851133 -0.035183115 -185.54223 0 1758700 -185.54223 -185.54223 0.0001876401 0.00019481948 0.00014555632 0.00022254448 -185.54223 0 1758800 -185.54223 -185.54223 1.6644099e-05 1.9885221e-05 2.7135145e-06 2.7333562e-05 -185.54223 0 1758900 -185.54223 -185.54223 3.9910661e-08 5.9723398e-08 4.8251172e-08 1.1757413e-08 -185.54223 0 1758992 -185.54223 -185.54223 -9.6187075e-09 -9.229822e-09 -9.8793118e-09 -9.7469885e-09 -185.54223 0 Loop time of 10.7802 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.541778765 -185.542228345 -185.542228345 Force two-norm initial, final = 0.356154 8.36949e-11 Force max component initial, final = 0.241934 4.11825e-11 Final line search alpha, max atom move = 1 4.11825e-11 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1903 | 9.1903 | 9.1903 | 0.0 | 85.25 Neigh | 0.44481 | 0.44481 | 0.44481 | 0.0 | 4.13 Comm | 0.28426 | 0.28426 | 0.28426 | 0.0 | 2.64 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0017617 | 0.0017617 | 0.0017617 | 0.0 | 0.02 Other | | 0.8588 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 1758992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758992 -185.51345 -185.51345 14.098888 -49.489573 38.828377 52.957859 -185.51345 0 1759000 -185.51376 -185.51376 -3.3992071 -3.4607112 -2.4645468 -4.2723632 -185.51376 0 1759100 -185.51391 -185.51391 -1.5792844 -0.064884547 0.42518676 -5.0981554 -185.51391 0 1759200 -185.51392 -185.51392 -0.18152838 -0.30675927 0.22967622 -0.4675021 -185.51392 0 1759300 -185.51392 -185.51392 -0.14254591 0.053933842 -0.25686279 -0.22470877 -185.51392 0 1759400 -185.51392 -185.51392 0.00013502589 -0.041531808 0.022773783 0.019163102 -185.51392 0 1759500 -185.51392 -185.51392 0.0011892102 0.0017459774 0.0023312844 -0.00050963117 -185.51392 0 1759600 -185.51392 -185.51392 0.0011978562 -0.00058573351 0.0012230135 0.0029562887 -185.51392 0 1759700 -185.51392 -185.51392 3.9403163e-05 0.0011128022 -0.0012824273 0.00028783458 -185.51392 0 1759762 -185.51392 -185.51392 8.9091649e-06 3.907866e-06 1.5351077e-05 7.4685518e-06 -185.51392 0 Loop time of 10.2328 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.513446641 -185.513921018 -185.513921018 Force two-norm initial, final = 0.345151 1.53331e-07 Force max component initial, final = 0.22081 6.40011e-08 Final line search alpha, max atom move = 0.5 3.20005e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.459 | 8.459 | 8.459 | 0.0 | 82.67 Neigh | 0.69872 | 0.69872 | 0.69872 | 0.0 | 6.83 Comm | 0.3289 | 0.3289 | 0.3289 | 0.0 | 3.21 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.02 Other | | 0.7442 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 140 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 : 1759762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759762 -185.4882 -185.4882 15.150669 -36.464457 33.262512 48.653952 -185.4882 0 1759800 -185.48852 -185.48852 -1.9714791 -1.9106179 0.64067443 -4.6444938 -185.48852 0 1759900 -185.48856 -185.48856 1.2039252 2.2625713 2.4766675 -1.1274632 -185.48856 0 1760000 -185.48858 -185.48858 0.69282368 1.6519863 1.195422 -0.76893726 -185.48858 0 1760100 -185.48858 -185.48858 0.65446818 1.1374468 1.0841298 -0.25817206 -185.48858 0 1760200 -185.48858 -185.48858 0.056316476 0.069873871 0.08624428 0.012831277 -185.48858 0 1760300 -185.48859 -185.48859 -0.034720364 0.041686877 -0.037660558 -0.10818741 -185.48859 0 1760400 -185.48859 -185.48859 -0.00064368788 0.0095082261 0.00023827747 -0.011677567 -185.48859 0 1760500 -185.48859 -185.48859 0.0010610578 -0.0009944312 -0.0029841376 0.0071617423 -185.48859 0 1760520 -185.48859 -185.48859 7.1892513e-06 -0.00012461723 0.00015333038 -7.1453935e-06 -185.48859 0 Loop time of 11.1645 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.488202272 -185.488585028 -185.488585028 Force two-norm initial, final = 0.291248 1.25758e-06 Force max component initial, final = 0.202889 6.39372e-07 Final line search alpha, max atom move = 1 6.39372e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4404 | 8.4404 | 8.4404 | 0.0 | 75.60 Neigh | 1.5614 | 1.5614 | 1.5614 | 0.0 | 13.99 Comm | 0.29888 | 0.29888 | 0.29888 | 0.0 | 2.68 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.021964 | 0.021964 | 0.021964 | 0.0 | 0.20 Other | | 0.8416 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 362 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760520 -185.46916 -185.46916 0.58464001 -46.132536 17.974492 29.911964 -185.46916 0 1760600 -185.46934 -185.46934 1.0184338 1.5553409 1.3041016 0.19585884 -185.46934 0 1760700 -185.46934 -185.46934 -0.15719694 0.21429877 -0.22253091 -0.46335868 -185.46934 0 1760800 -185.46934 -185.46934 0.0011042208 0.038748858 0.044123216 -0.079559412 -185.46934 0 1760900 -185.46934 -185.46934 0.0083180222 -0.0087730142 0.017630285 0.016096796 -185.46934 0 1761000 -185.46934 -185.46934 0.00013271462 -0.0083021625 0.0058727957 0.0028275106 -185.46934 0 1761100 -185.46934 -185.46934 -0.0033726575 -0.0067911763 -0.0018651503 -0.0014616458 -185.46934 0 1761200 -185.46934 -185.46934 -0.00036142157 -0.0017040986 -1.3668355e-06 0.00062120073 -185.46934 0 1761242 -185.46934 -185.46934 -2.499246e-05 2.9617861e-06 -1.8443746e-05 -5.949542e-05 -185.46934 0 Loop time of 9.27668 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.469158352 -185.46934291 -185.46934291 Force two-norm initial, final = 0.24262 6.31203e-07 Force max component initial, final = 0.1924 2.48103e-07 Final line search alpha, max atom move = 1 2.48103e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1163 | 8.1163 | 8.1163 | 0.0 | 87.49 Neigh | 0.35248 | 0.35248 | 0.35248 | 0.0 | 3.80 Comm | 0.25228 | 0.25228 | 0.25228 | 0.0 | 2.72 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 0.02 Other | | 0.5538 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 1761242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761242 -185.45745 -185.45745 14.074931 -2.1804884 13.081887 31.323394 -185.45745 0 1761300 -185.45757 -185.45757 0.16833918 0.12803539 0.12460443 0.25237772 -185.45757 0 1761400 -185.45757 -185.45757 0.35297379 -0.014481338 0.39753838 0.67586434 -185.45757 0 1761500 -185.45757 -185.45757 -0.039943506 -0.22347644 -0.0331858 0.13683173 -185.45757 0 1761600 -185.45757 -185.45757 0.0065882962 0.014168868 -0.0080650144 0.013661035 -185.45757 0 1761700 -185.45757 -185.45757 -0.0040821352 -0.046908953 -0.047460083 0.08212263 -185.45757 0 1761800 -185.45757 -185.45757 -8.7584387e-05 0.00028003343 -0.00017232702 -0.00037045957 -185.45757 0 1761900 -185.45757 -185.45757 -1.8153251e-05 -0.00014887436 -7.3971698e-05 0.00016838631 -185.45757 0 1762000 -185.45757 -185.45757 -0.00013322854 -0.00029095378 -0.0004074995 0.00029876767 -185.45757 0 1762092 -185.45757 -185.45757 -0.00041100822 -0.00049392045 -0.00042538343 -0.00031372079 -185.45757 0 Loop time of 10.8102 on 1 procs for 850 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 = -185.457449024 -185.457572956 -185.457572956 Force two-norm initial, final = 0.143231 3.06558e-06 Force max component initial, final = 0.130639 2.06026e-06 Final line search alpha, max atom move = 1 2.06026e-06 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5296 | 9.5296 | 9.5296 | 0.0 | 88.15 Neigh | 0.37963 | 0.37963 | 0.37963 | 0.0 | 3.51 Comm | 0.2495 | 0.2495 | 0.2495 | 0.0 | 2.31 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.01805 | 0.01805 | 0.01805 | 0.0 | 0.17 Other | | 0.6331 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1762092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762092 -185.45353 -185.45353 3.25883 -2.8225596 2.9330648 9.6659847 -185.45353 0 1762100 -185.45354 -185.45354 -0.31166505 0.48775719 -1.2640715 -0.1586808 -185.45354 0 1762200 -185.45355 -185.45355 -0.15264877 -0.25626138 -0.66086532 0.45918039 -185.45355 0 1762300 -185.45355 -185.45355 0.16223102 -0.12129026 0.35386015 0.25412317 -185.45355 0 1762400 -185.45355 -185.45355 -0.12882314 -0.15078446 -0.11358341 -0.12210156 -185.45355 0 1762500 -185.45355 -185.45355 0.00972674 0.017165093 0.00038253128 0.011632595 -185.45355 0 1762555 -185.45355 -185.45355 -0.0051414339 -0.008108728 -0.0047641062 -0.0025514674 -185.45355 0 Loop time of 5.86155 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.45352501 -185.453553116 -185.453553116 Force two-norm initial, final = 0.0446351 5.03253e-05 Force max component initial, final = 0.0403183 3.38242e-05 Final line search alpha, max atom move = 1 3.38242e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0938 | 5.0938 | 5.0938 | 0.0 | 86.90 Neigh | 0.092647 | 0.092647 | 0.092647 | 0.0 | 1.58 Comm | 0.11823 | 0.11823 | 0.11823 | 0.0 | 2.02 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.02 Other | | 0.5557 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762555 -185.45715 -185.45715 -5.3394377 -1.6446638 -5.6617405 -8.7119087 -185.45715 0 1762600 -185.45716 -185.45716 -0.0083000695 0.25516051 -0.075428859 -0.20463186 -185.45716 0 1762700 -185.45716 -185.45716 0.018723622 0.044697782 0.089322338 -0.077849254 -185.45716 0 1762800 -185.45716 -185.45716 0.00061041652 -0.0023029035 -0.0018330948 0.0059672479 -185.45716 0 1762900 -185.45716 -185.45716 -0.0048715807 -0.00035748593 0.0013101828 -0.015567439 -185.45716 0 1762908 -185.45716 -185.45716 -0.00037137818 0.0062720703 -0.012262621 0.0048764163 -185.45716 0 Loop time of 4.45347 on 1 procs for 353 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.457149946 -185.457161429 -185.457161429 Force two-norm initial, final = 0.0443086 6.12784e-05 Force max component initial, final = 0.0363397 5.11491e-05 Final line search alpha, max atom move = 1 5.11491e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0237 | 4.0237 | 4.0237 | 0.0 | 90.35 Neigh | 0.10249 | 0.10249 | 0.10249 | 0.0 | 2.30 Comm | 0.087777 | 0.087777 | 0.087777 | 0.0 | 1.97 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.021021 | 0.021021 | 0.021021 | 0.0 | 0.47 Other | | 0.2183 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762908 -185.46892 -185.46892 -8.2601289 6.9410426 -11.979551 -19.741879 -185.46892 0 1763000 -185.469 -185.469 0.052100118 -0.086771965 -0.0089106557 0.25198297 -185.469 0 1763100 -185.469 -185.469 -0.016462623 0.027656775 0.04267713 -0.11972177 -185.469 0 1763200 -185.469 -185.469 -0.012492239 -0.0072775666 -0.0099375756 -0.020261574 -185.469 0 1763300 -185.469 -185.469 -0.00028254248 0.0004854858 -0.0027192098 0.0013860966 -185.469 0 1763400 -185.469 -185.469 -9.9576535e-05 -9.9658181e-05 -9.9969208e-05 -9.9102217e-05 -185.469 0 1763500 -185.469 -185.469 6.9592899e-07 8.3644482e-07 8.8268684e-06 -7.5755263e-06 -185.469 0 1763600 -185.469 -185.469 8.3185898e-07 4.834701e-07 6.2602851e-07 1.3860783e-06 -185.469 0 1763614 -185.469 -185.469 1.8276232e-09 -1.3244283e-09 1.599526e-08 -9.1879618e-09 -185.469 0 Loop time of 8.98152 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.468923936 -185.468996817 -185.468996817 Force two-norm initial, final = 0.101958 1.97261e-09 Force max component initial, final = 0.0823449 4.72951e-10 Final line search alpha, max atom move = 0.5 2.36475e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8838 | 7.8838 | 7.8838 | 0.0 | 87.78 Neigh | 0.34373 | 0.34373 | 0.34373 | 0.0 | 3.83 Comm | 0.21731 | 0.21731 | 0.21731 | 0.0 | 2.42 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.02 Other | | 0.5349 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1763614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763614 -185.48729 -185.48729 -6.3259684 34.113662 -18.553515 -34.538052 -185.48729 0 1763700 -185.48749 -185.48749 -1.3464228 -1.547319 -1.5664028 -0.92554646 -185.48749 0 1763800 -185.4875 -185.4875 -0.36282639 -0.39806846 -0.82730916 0.13689844 -185.4875 0 1763900 -185.4875 -185.4875 -0.025763721 0.071916394 0.11101701 -0.26022457 -185.4875 0 1764000 -185.4875 -185.4875 -0.082715181 -0.17340701 -0.12239691 0.047658374 -185.4875 0 1764100 -185.4875 -185.4875 -0.037749568 -0.16694764 -0.020111898 0.073810833 -185.4875 0 1764200 -185.4875 -185.4875 0.023958175 0.039710992 0.022221215 0.0099423183 -185.4875 0 1764300 -185.4875 -185.4875 -0.0033880733 0.016674645 0.014182364 -0.041021229 -185.4875 0 1764400 -185.4875 -185.4875 0.03211423 0.018462332 0.04635366 0.031526697 -185.4875 0 1764500 -185.4875 -185.4875 0.0087633325 -0.0037264549 0.021989716 0.0080267365 -185.4875 0 1764600 -185.4875 -185.4875 0.0055312288 -2.2023957e-05 0.0081948452 0.0084208651 -185.4875 0 1764700 -185.4875 -185.4875 -0.0038892671 -0.0043224625 -0.0028111871 -0.0045341516 -185.4875 0 1764800 -185.4875 -185.4875 4.7538703e-06 2.77259e-05 4.9277966e-06 -1.8392086e-05 -185.4875 0 1764900 -185.4875 -185.4875 -1.6387155e-08 -7.8512871e-07 -5.8906448e-07 1.3250317e-06 -185.4875 0 1764918 -185.4875 -185.4875 1.876089e-07 -2.5000589e-06 3.2953428e-06 -2.3245719e-07 -185.4875 0 Loop time of 16.654 on 1 procs for 1304 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.487285606 -185.487503807 -185.487503807 Force two-norm initial, final = 0.218315 1.75404e-08 Force max component initial, final = 0.14405 1.37442e-08 Final line search alpha, max atom move = 1 1.37442e-08 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.761 | 14.761 | 14.761 | 0.0 | 88.63 Neigh | 0.24413 | 0.24413 | 0.24413 | 0.0 | 1.47 Comm | 0.38451 | 0.38451 | 0.38451 | 0.0 | 2.31 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.0027163 | 0.0027163 | 0.0027163 | 0.0 | 0.02 Other | | 1.261 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764918 -185.51191 -185.51191 1.5511297 44.445401 -26.439299 -13.352712 -185.51191 0 1765000 -185.51212 -185.51212 0.021116722 0.097145824 -0.056656274 0.022860616 -185.51212 0 1765100 -185.51212 -185.51212 -0.06074533 -0.04479567 -0.079849045 -0.057591274 -185.51212 0 1765200 -185.51212 -185.51212 0.0075814807 -0.0068752549 0.011384803 0.018234894 -185.51212 0 1765300 -185.51212 -185.51212 -0.0017137905 -0.0021889037 -0.0010135919 -0.001938876 -185.51212 0 1765400 -185.51212 -185.51212 0.00039646916 0.0013077547 0.00082885171 -0.00094719895 -185.51212 0 1765491 -185.51212 -185.51212 0.00087358206 0.0014066482 -0.00097072309 0.0021848211 -185.51212 0 Loop time of 7.27704 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 = -185.511911884 -185.512117691 -185.512117691 Force two-norm initial, final = 0.224875 1.28009e-05 Force max component initial, final = 0.185354 9.11209e-06 Final line search alpha, max atom move = 1 9.11209e-06 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.517 | 6.517 | 6.517 | 0.0 | 89.56 Neigh | 0.082368 | 0.082368 | 0.082368 | 0.0 | 1.13 Comm | 0.19356 | 0.19356 | 0.19356 | 0.0 | 2.66 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.02 Other | | 0.4827 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765491 -185.5398 -185.5398 -9.7399231 49.015477 -31.925346 -46.309901 -185.5398 0 1765500 -185.54007 -185.54007 -3.6686251 -4.277584 -4.1432124 -2.5850791 -185.54007 0 1765600 -185.54019 -185.54019 -0.073534299 1.3574335 0.060924917 -1.6389613 -185.54019 0 1765700 -185.5402 -185.5402 -0.029288167 -0.024140615 -0.02671974 -0.037004148 -185.5402 0 1765800 -185.5402 -185.5402 -0.021833139 -0.03149979 -0.012210736 -0.021788891 -185.5402 0 1765900 -185.5402 -185.5402 0.027327975 -0.027235123 0.081944681 0.027274368 -185.5402 0 1766000 -185.5402 -185.5402 0.0021466153 0.0060030301 -0.0020533112 0.0024901271 -185.5402 0 1766100 -185.5402 -185.5402 0.00073797822 0.00017437636 5.1541578e-06 0.0020344041 -185.5402 0 1766200 -185.5402 -185.5402 -2.0678481e-07 3.1126775e-06 4.267438e-06 -8.0004699e-06 -185.5402 0 1766234 -185.5402 -185.5402 -2.5507279e-08 -4.0967348e-06 -2.4526739e-06 6.4728869e-06 -185.5402 0 Loop time of 10.0293 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 = -185.539798413 -185.540204384 -185.540204384 Force two-norm initial, final = 0.31335 4.63059e-08 Force max component initial, final = 0.204415 2.69972e-08 Final line search alpha, max atom move = 1 2.69972e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6865 | 8.6865 | 8.6865 | 0.0 | 86.61 Neigh | 0.65834 | 0.65834 | 0.65834 | 0.0 | 6.56 Comm | 0.20235 | 0.20235 | 0.20235 | 0.0 | 2.02 Output | 0.016656 | 0.016656 | 0.016656 | 0.0 | 0.17 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.02 Other | | 0.4639 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766234 -185.56787 -185.56787 -3.4337242 59.347315 -36.847113 -32.801375 -185.56787 0 1766300 -185.56823 -185.56823 0.21710211 0.22400826 0.2980405 0.12925756 -185.56823 0 1766400 -185.56823 -185.56823 -0.10361757 -0.08973942 -0.02462136 -0.19649194 -185.56823 0 1766500 -185.56824 -185.56824 -0.11797928 -0.13653881 -0.15822669 -0.059172353 -185.56824 0 1766600 -185.56824 -185.56824 0.086479149 0.171507 -0.11923703 0.20716748 -185.56824 0 1766700 -185.56824 -185.56824 -0.0029998833 -0.0032610852 -0.0094950096 0.0037564448 -185.56824 0 1766789 -185.56824 -185.56824 -3.286249e-05 0.0001387101 -2.4453085e-05 -0.00021284449 -185.56824 0 Loop time of 7.20078 on 1 procs for 555 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.567865489 -185.568235506 -185.568235506 Force two-norm initial, final = 0.323886 2.34686e-06 Force max component initial, final = 0.247481 8.87663e-07 Final line search alpha, max atom move = 0.5 4.43831e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.319 | 6.319 | 6.319 | 0.0 | 87.75 Neigh | 0.25422 | 0.25422 | 0.25422 | 0.0 | 3.53 Comm | 0.15386 | 0.15386 | 0.15386 | 0.0 | 2.14 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.02 Other | | 0.4724 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 1766789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766789 -185.59284 -185.59284 -8.3836543 57.970171 -41.231561 -41.889573 -185.59284 0 1766800 -185.59312 -185.59312 17.913902 26.424541 17.792587 9.52458 -185.59312 0 1766900 -185.59322 -185.59322 0.15130981 0.1170474 0.1763635 0.16051854 -185.59322 0 1767000 -185.59322 -185.59322 -0.0016222335 -0.0091152306 -0.020916326 0.025164856 -185.59322 0 1767100 -185.59322 -185.59322 -0.011343403 0.033081688 0.0088056956 -0.075917594 -185.59322 0 1767200 -185.59322 -185.59322 -0.021532703 -0.02576513 -0.010739211 -0.028093769 -185.59322 0 1767300 -185.59322 -185.59322 -0.00037465598 -7.8736004e-05 -0.00067292098 -0.00037231096 -185.59322 0 1767400 -185.59322 -185.59322 -6.3291942e-06 -6.4835674e-06 -4.7554789e-06 -7.7485362e-06 -185.59322 0 1767500 -185.59322 -185.59322 -3.8788104e-08 -2.5706171e-08 -4.6127063e-08 -4.4531079e-08 -185.59322 0 1767600 -185.59322 -185.59322 1.297758e-08 -1.469057e-08 3.1212598e-08 2.2410711e-08 -185.59322 0 1767700 -185.59322 -185.59322 2.136737e-08 -1.5335014e-07 1.0401532e-07 1.1343693e-07 -185.59322 0 1767800 -185.59322 -185.59322 1.6012977e-08 5.2442551e-08 1.1366816e-08 -1.5770435e-08 -185.59322 0 1767900 -185.59322 -185.59322 -1.0640356e-08 -4.680256e-09 -1.089719e-08 -1.6343623e-08 -185.59322 0 1767995 -185.59322 -185.59322 -1.0944676e-09 1.2227267e-09 -1.7418806e-09 -2.7642491e-09 -185.59322 0 Loop time of 15.318 on 1 procs for 1206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.592844779 -185.593219096 -185.593219096 Force two-norm initial, final = 0.345907 1.51902e-11 Force max component initial, final = 0.24173 1.15278e-11 Final line search alpha, max atom move = 1 1.15278e-11 Iterations, force evaluations = 1206 2411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.498 | 13.498 | 13.498 | 0.0 | 88.12 Neigh | 0.28162 | 0.28162 | 0.28162 | 0.0 | 1.84 Comm | 0.41839 | 0.41839 | 0.41839 | 0.0 | 2.73 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.0026007 | 0.0026007 | 0.0026007 | 0.0 | 0.02 Other | | 1.116 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 60 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 : 1767995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767995 -185.611 -185.611 -5.9048011 56.763437 -43.9291 -30.54874 -185.611 0 1768000 -185.6111 -185.6111 -13.113714 -5.7532832 -41.792799 8.2049388 -185.6111 0 1768100 -185.61123 -185.61123 -0.35200383 -0.52570129 -0.51937909 -0.010931116 -185.61123 0 1768200 -185.61123 -185.61123 0.083026757 0.084515102 0.090561871 0.074003298 -185.61123 0 1768300 -185.61123 -185.61123 -0.00099130052 0.0020106435 -0.001100225 -0.0038843201 -185.61123 0 1768400 -185.61123 -185.61123 -0.00039032263 -0.00060723821 -0.00060775063 4.4020949e-05 -185.61123 0 1768459 -185.61123 -185.61123 -1.7475004e-07 5.370868e-08 -4.96784e-07 -8.1174805e-08 -185.61123 0 Loop time of 6.25752 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.610995587 -185.611234966 -185.611234966 Force two-norm initial, final = 0.326228 5.2099e-08 Force max component initial, final = 0.23668 1.12424e-08 Final line search alpha, max atom move = 0.5 5.6212e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1885 | 5.1885 | 5.1885 | 0.0 | 82.92 Neigh | 0.55451 | 0.55451 | 0.55451 | 0.0 | 8.86 Comm | 0.14791 | 0.14791 | 0.14791 | 0.0 | 2.36 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.02 Other | | 0.3654 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 98 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 : 1768459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768459 -185.61862 -185.61862 -2.2873725 51.263221 -44.954564 -13.170774 -185.61862 0 1768500 -185.61872 -185.61872 0.21006205 0.25807525 0.2044992 0.1676117 -185.61872 0 1768600 -185.61872 -185.61872 0.037684307 0.12407948 -0.00085991433 -0.010166645 -185.61872 0 1768700 -185.61872 -185.61872 0.028449023 -0.01445112 -0.00012887201 0.09992706 -185.61872 0 1768800 -185.61872 -185.61872 -0.0038592743 -0.095722839 0.022050764 0.062094252 -185.61872 0 1768864 -185.61872 -185.61872 0.0008136032 0.0018395633 0.00088615942 -0.00028491312 -185.61872 0 Loop time of 5.13972 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.618616767 -185.618718226 -185.618718226 Force two-norm initial, final = 0.28978 1.41999e-05 Force max component initial, final = 0.213736 7.66714e-06 Final line search alpha, max atom move = 1 7.66714e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5747 | 4.5747 | 4.5747 | 0.0 | 89.01 Neigh | 0.03556 | 0.03556 | 0.03556 | 0.0 | 0.69 Comm | 0.13168 | 0.13168 | 0.13168 | 0.0 | 2.56 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.02 Other | | 0.3968 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768864 -185.61276 -185.61276 -3.8807893 38.989665 -46.049876 -4.5821566 -185.61276 0 1768900 -185.61282 -185.61282 0.32635665 0.58458861 0.41337079 -0.01888944 -185.61282 0 1769000 -185.61282 -185.61282 -0.028130888 -0.035501505 0.006251488 -0.055142647 -185.61282 0 1769100 -185.61282 -185.61282 -0.12117555 -0.15444891 -0.1587234 -0.050354336 -185.61282 0 1769200 -185.61282 -185.61282 -0.0637767 -0.0039744661 -0.065216998 -0.12213864 -185.61282 0 1769300 -185.61282 -185.61282 0.0032535779 0.0027587473 -0.035225482 0.042227469 -185.61282 0 1769400 -185.61282 -185.61282 -0.0001167821 -0.0018709236 -0.012058305 0.013578882 -185.61282 0 1769500 -185.61282 -185.61282 -0.0049449072 0.014824551 -0.012809033 -0.016850239 -185.61282 0 1769600 -185.61282 -185.61282 -0.0010020161 -0.0010974571 -0.00035191414 -0.0015566771 -185.61282 0 1769700 -185.61282 -185.61282 -1.1396384e-05 0.00041995912 0.00011748669 -0.00057163496 -185.61282 0 1769800 -185.61282 -185.61282 -1.1034419e-05 -1.0994552e-05 -5.3590244e-07 -2.1572802e-05 -185.61282 0 1769900 -185.61282 -185.61282 -3.4697837e-08 4.4069932e-08 -8.0224662e-07 6.5408317e-07 -185.61282 0 1770000 -185.61282 -185.61282 -1.0716114e-09 8.1845382e-10 -3.7351406e-10 -3.6597739e-09 -185.61282 0 1770100 -185.61282 -185.61282 -2.5256275e-10 -2.8289314e-10 -1.1549919e-09 6.8019681e-10 -185.61282 0 1770200 -185.61282 -185.61282 -1.1138479e-09 -9.4444154e-10 -8.890264e-10 -1.5080757e-09 -185.61282 0 1770263 -185.61282 -185.61282 -8.0302708e-10 9.4033721e-10 -1.4621251e-09 -1.8872934e-09 -185.61282 0 Loop time of 17.5372 on 1 procs for 1399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.612761751 -185.612821739 -185.612821739 Force two-norm initial, final = 0.252421 1.10473e-11 Force max component initial, final = 0.191995 7.86855e-12 Final line search alpha, max atom move = 1 7.86855e-12 Iterations, force evaluations = 1399 2798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.768 | 15.768 | 15.768 | 0.0 | 89.91 Neigh | 0.025352 | 0.025352 | 0.025352 | 0.0 | 0.14 Comm | 0.47818 | 0.47818 | 0.47818 | 0.0 | 2.73 Output | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.00 Modify | 0.0029304 | 0.0029304 | 0.0029304 | 0.0 | 0.02 Other | | 1.262 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770263 -185.59145 -185.59145 7.3486512 28.613249 -41.852976 35.285681 -185.59145 0 1770300 -185.59169 -185.59169 -1.8586136 -5.1666935 -2.0121303 1.602983 -185.59169 0 1770400 -185.5917 -185.5917 0.010511076 0.061198494 0.012745569 -0.042410834 -185.5917 0 1770500 -185.5917 -185.5917 0.028983839 0.039057406 0.018102566 0.029791545 -185.5917 0 1770600 -185.5917 -185.5917 -0.0036237422 0.0020410048 -0.0023506719 -0.01056156 -185.5917 0 1770700 -185.5917 -185.5917 0.00026099139 -1.0442006e-06 0.00012890881 0.00065510956 -185.5917 0 1770792 -185.5917 -185.5917 7.7483831e-05 0.00025517545 -7.6182613e-05 5.3458654e-05 -185.5917 0 Loop time of 6.81862 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 = -185.591445323 -185.591703907 -185.591703907 Force two-norm initial, final = 0.259218 1.15388e-06 Force max component initial, final = 0.174492 1.06375e-06 Final line search alpha, max atom move = 1 1.06375e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9873 | 5.9873 | 5.9873 | 0.0 | 87.81 Neigh | 0.31161 | 0.31161 | 0.31161 | 0.0 | 4.57 Comm | 0.13154 | 0.13154 | 0.13154 | 0.0 | 1.93 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.02 Other | | 0.3868 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770792 -185.55442 -185.55442 6.5575628 10.618787 -39.710761 48.764662 -185.55442 0 1770800 -185.55484 -185.55484 -7.2707649 -8.8554584 5.1486034 -18.10544 -185.55484 0 1770900 -185.55503 -185.55503 -0.37881247 -0.29399555 -0.096014362 -0.74642749 -185.55503 0 1771000 -185.55504 -185.55504 -0.54203746 -0.42993137 -0.42536946 -0.77081153 -185.55504 0 1771100 -185.55504 -185.55504 0.0060839023 0.033573386 0.050373243 -0.065694922 -185.55504 0 1771200 -185.55504 -185.55504 0.0081522917 0.022523823 -0.0054944058 0.0074274575 -185.55504 0 1771300 -185.55504 -185.55504 -7.5654368e-06 2.2306193e-05 1.1189604e-05 -5.6192107e-05 -185.55504 0 1771308 -185.55504 -185.55504 -0.00021007143 -0.00031670447 -0.00036325983 4.975001e-05 -185.55504 0 Loop time of 7.04741 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.554421105 -185.555039613 -185.555039613 Force two-norm initial, final = 0.27069 2.04707e-06 Force max component initial, final = 0.20332 1.51498e-06 Final line search alpha, max atom move = 1 1.51498e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9131 | 5.9131 | 5.9131 | 0.0 | 83.90 Neigh | 0.46116 | 0.46116 | 0.46116 | 0.0 | 6.54 Comm | 0.18474 | 0.18474 | 0.18474 | 0.0 | 2.62 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.021374 | 0.021374 | 0.021374 | 0.0 | 0.30 Other | | 0.4668 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 1771308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771308 -185.50296 -185.50296 19.63777 0.747975 -31.101015 89.266351 -185.50296 0 1771400 -185.50426 -185.50426 0.51761538 0.2234898 0.12254918 1.2068072 -185.50426 0 1771500 -185.50431 -185.50431 -0.087513969 -0.11159913 0.044756167 -0.19569895 -185.50431 0 1771600 -185.50431 -185.50431 -0.066554116 -0.015605156 -0.020786008 -0.16327118 -185.50431 0 1771700 -185.50431 -185.50431 0.042705664 0.0015730221 0.056347774 0.070196197 -185.50431 0 1771800 -185.50431 -185.50431 -0.025032224 0.051129587 -0.021409988 -0.10481627 -185.50431 0 1771900 -185.50431 -185.50431 0.008673023 0.024890664 0.020509951 -0.019381546 -185.50431 0 1771987 -185.50431 -185.50431 0.00083106386 -0.00092690742 -0.00066805542 0.0040881544 -185.50431 0 Loop time of 9.32953 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 = -185.502956127 -185.504306668 -185.504306668 Force two-norm initial, final = 0.400862 2.11677e-05 Force max component initial, final = 0.372211 1.70432e-05 Final line search alpha, max atom move = 1 1.70432e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3704 | 7.3704 | 7.3704 | 0.0 | 79.00 Neigh | 0.98086 | 0.98086 | 0.98086 | 0.0 | 10.51 Comm | 0.37148 | 0.37148 | 0.37148 | 0.0 | 3.98 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.02 Other | | 0.6051 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 174 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 : 1771987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771987 -185.44044 -185.44044 19.56588 -16.952597 -34.698948 110.34918 -185.44044 0 1772000 -185.44207 -185.44207 -1.1952525 2.6851279 0.44627867 -6.7171641 -185.44207 0 1772100 -185.44258 -185.44258 -0.23196125 -0.65522252 -0.16070763 0.12004642 -185.44258 0 1772200 -185.44259 -185.44259 -0.20581549 -0.3120342 -0.74816338 0.44275112 -185.44259 0 1772300 -185.44259 -185.44259 -0.08959373 -0.0086492033 -0.18632045 -0.073811534 -185.44259 0 1772400 -185.44259 -185.44259 -0.077013 -0.18510851 0.061232376 -0.10716287 -185.44259 0 1772500 -185.44259 -185.44259 -0.021080611 -0.038479915 0.0053605231 -0.030122442 -185.44259 0 1772600 -185.44259 -185.44259 -0.0026282125 -0.020660532 0.003007621 0.0097682736 -185.44259 0 1772700 -185.44259 -185.44259 5.079336e-05 -0.00053683847 0.0002496186 0.00043959995 -185.44259 0 1772750 -185.44259 -185.44259 2.842471e-06 -0.00050707399 0.00050336215 1.2239254e-05 -185.44259 0 Loop time of 10.3294 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.440436867 -185.442593993 -185.442593993 Force two-norm initial, final = 0.495644 3.11254e-06 Force max component initial, final = 0.460198 2.11546e-06 Final line search alpha, max atom move = 1 2.11546e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5133 | 8.5133 | 8.5133 | 0.0 | 82.42 Neigh | 0.86648 | 0.86648 | 0.86648 | 0.0 | 8.39 Comm | 0.31828 | 0.31828 | 0.31828 | 0.0 | 3.08 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.02 Other | | 0.6294 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22472 ave 22472 max 22472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22472 Ave neighs/atom = 193.724 Neighbor list builds = 167 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772750 -185.37083 -185.37083 24.391379 -30.503269 -22.700991 126.3784 -185.37083 0 1772800 -185.37322 -185.37322 -9.0575782 -21.415944 -6.0461354 0.28934482 -185.37322 0 1772900 -185.37337 -185.37337 0.23585183 -0.4097786 -1.9433239 3.060658 -185.37337 0 1773000 -185.3734 -185.3734 -1.4309891 -0.8175235 -0.64516527 -2.8302787 -185.3734 0 1773100 -185.37341 -185.37341 -0.0087761263 0.063622148 0.31324124 -0.40319177 -185.37341 0 1773200 -185.37341 -185.37341 -0.095610684 0.029952133 -0.18176695 -0.13501724 -185.37341 0 1773300 -185.37341 -185.37341 -0.010020746 -0.04471919 -0.0082721514 0.022929104 -185.37341 0 1773400 -185.37341 -185.37341 -0.0023192284 -0.039759915 -0.018252469 0.051054699 -185.37341 0 1773500 -185.37341 -185.37341 -0.0088257784 -0.0080975085 -0.015199491 -0.0031803356 -185.37341 0 1773600 -185.37341 -185.37341 -1.8163929e-05 -0.00020442327 0.00013208014 1.7851349e-05 -185.37341 0 1773700 -185.37341 -185.37341 1.6616105e-07 -2.0285249e-06 1.7554765e-06 7.7153155e-07 -185.37341 0 1773710 -185.37341 -185.37341 7.853566e-10 2.3883183e-07 8.1523634e-08 -3.179994e-07 -185.37341 0 Loop time of 13.5134 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.370827752 -185.373411318 -185.373411318 Force two-norm initial, final = 0.559746 3.35891e-09 Force max component initial, final = 0.527168 1.32616e-09 Final line search alpha, max atom move = 1 1.32616e-09 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 80.65 Neigh | 1.4844 | 1.4844 | 1.4844 | 0.0 | 10.98 Comm | 0.31445 | 0.31445 | 0.31445 | 0.0 | 2.33 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0020304 | 0.0020304 | 0.0020304 | 0.0 | 0.02 Other | | 0.8136 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 322 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773710 -185.29804 -185.29804 29.82598 -33.602072 -15.900125 138.98014 -185.29804 0 1773800 -185.30074 -185.30074 -3.2291489 -3.3129001 -0.27866073 -6.0958859 -185.30074 0 1773900 -185.30087 -185.30087 -3.1751487 -4.6799903 -4.8041836 -0.041272226 -185.30087 0 1774000 -185.3009 -185.3009 -1.7852063 -2.3610673 -2.4857852 -0.50876638 -185.3009 0 1774100 -185.30091 -185.30091 0.57871995 0.45296954 0.44628037 0.83690994 -185.30091 0 1774200 -185.30091 -185.30091 -0.21104464 -0.41828364 -0.076881612 -0.13796867 -185.30091 0 1774300 -185.30091 -185.30091 -0.041903588 -0.17099789 -0.077850327 0.12313746 -185.30091 0 1774400 -185.30091 -185.30091 0.20615546 0.029640174 0.2535519 0.33527429 -185.30091 0 1774493 -185.30091 -185.30091 -0.0046688954 -0.0044824591 -0.0017887375 -0.0077354895 -185.30091 0 Loop time of 12.1807 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.29803892 -185.300911242 -185.300911242 Force two-norm initial, final = 0.609922 5.24888e-05 Force max component initial, final = 0.579897 3.22696e-05 Final line search alpha, max atom move = 1 3.22696e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6878 | 8.6878 | 8.6878 | 0.0 | 71.32 Neigh | 2.2584 | 2.2584 | 2.2584 | 0.0 | 18.54 Comm | 0.45575 | 0.45575 | 0.45575 | 0.0 | 3.74 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.18 Other | | 0.7565 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 498 Dangerous builds = 404 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774493 -185.22574 -185.22574 33.977042 -31.470458 -8.7565752 142.15816 -185.22574 0 1774500 -185.22763 -185.22763 -1.1785081 -5.2951477 -2.9047508 4.6643741 -185.22763 0 1774600 -185.22862 -185.22862 -5.0642582 -4.3828412 -7.0514518 -3.7584815 -185.22862 0 1774700 -185.22865 -185.22865 0.029526377 0.019866313 0.027921946 0.040790872 -185.22865 0 1774800 -185.22865 -185.22865 0.014109497 0.056984721 -0.07157838 0.05692215 -185.22865 0 1774900 -185.22865 -185.22865 5.3367517e-05 -6.5179197e-05 0.00026701679 -4.1735038e-05 -185.22865 0 1774945 -185.22865 -185.22865 -0.00065010806 -0.0051143928 0.00093237327 0.0022316954 -185.22865 0 Loop time of 6.47249 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.225744565 -185.228654935 -185.228654935 Force two-norm initial, final = 0.618529 2.36923e-05 Force max component initial, final = 0.593326 2.13572e-05 Final line search alpha, max atom move = 1 2.13572e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2359 | 5.2359 | 5.2359 | 0.0 | 80.89 Neigh | 0.62069 | 0.62069 | 0.62069 | 0.0 | 9.59 Comm | 0.19345 | 0.19345 | 0.19345 | 0.0 | 2.99 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.01 Other | | 0.4213 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 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 : 1774945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774945 -185.15689 -185.15689 31.031376 -46.489142 -7.0995908 146.68286 -185.15689 0 1775000 -185.1596 -185.1596 -13.348019 -18.345455 -15.196159 -6.502443 -185.1596 0 1775100 -185.15972 -185.15972 1.3000179 2.1670754 2.2563924 -0.5234141 -185.15972 0 1775200 -185.15974 -185.15974 0.84964555 1.8425018 1.7981106 -1.0916758 -185.15974 0 1775300 -185.15975 -185.15975 0.15549336 0.02742775 0.69368155 -0.25462924 -185.15975 0 1775400 -185.15975 -185.15975 -0.29942593 -0.37125319 -0.21424773 -0.31277686 -185.15975 0 1775500 -185.15975 -185.15975 0.14453731 0.10785856 0.14909053 0.17666285 -185.15975 0 1775600 -185.15975 -185.15975 -0.025713695 -0.0057416247 0.041818897 -0.11321836 -185.15975 0 1775700 -185.15975 -185.15975 -0.031587002 -0.035203389 -0.05771645 -0.0018411678 -185.15975 0 1775800 -185.15975 -185.15975 0.03204846 0.030927527 0.04298342 0.022234433 -185.15975 0 1775900 -185.15975 -185.15975 -0.03125464 -0.036964515 -0.026118658 -0.030680746 -185.15975 0 1775980 -185.15975 -185.15975 0.00016941294 0.00021943012 0.00011609856 0.00017271012 -185.15975 0 Loop time of 14.789 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.15689213 -185.159748362 -185.159748362 Force two-norm initial, final = 0.651524 1.51447e-06 Force max component initial, final = 0.612411 9.16651e-07 Final line search alpha, max atom move = 1 9.16651e-07 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.06 | 12.06 | 12.06 | 0.0 | 81.55 Neigh | 1.6151 | 1.6151 | 1.6151 | 0.0 | 10.92 Comm | 0.29817 | 0.29817 | 0.29817 | 0.0 | 2.02 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.055103 | 0.055103 | 0.055103 | 0.0 | 0.37 Other | | 0.7604 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 389 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775980 -185.09462 -185.09462 24.816356 -46.624333 -5.3103518 126.38375 -185.09462 0 1776000 -185.09661 -185.09661 -11.331983 -3.1145318 -34.521091 3.6396751 -185.09661 0 1776100 -185.0969 -185.0969 2.0262636 7.8489313 2.8906663 -4.6608069 -185.0969 0 1776200 -185.09694 -185.09694 -0.52233078 -0.65030847 -0.19507737 -0.7216065 -185.09694 0 1776300 -185.09694 -185.09694 0.12665288 -0.076279908 0.068576086 0.38766246 -185.09694 0 1776400 -185.09695 -185.09695 -0.38472436 -0.57898059 -0.22841402 -0.34677848 -185.09695 0 1776500 -185.09695 -185.09695 -0.05800163 -0.036799545 -0.06051809 -0.076687256 -185.09695 0 1776600 -185.09695 -185.09695 -0.046251598 -0.065502281 -0.052619389 -0.020633123 -185.09695 0 1776700 -185.09695 -185.09695 -0.037622427 -0.095823772 -0.057336072 0.040292564 -185.09695 0 1776795 -185.09695 -185.09695 0.001030595 0.0032330187 0.0023847712 -0.0025260049 -185.09695 0 Loop time of 11.0788 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 = -185.094623856 -185.096947164 -185.096947164 Force two-norm initial, final = 0.570887 3.04907e-05 Force max component initial, final = 0.527842 1.35098e-05 Final line search alpha, max atom move = 1 1.35098e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0728 | 9.0728 | 9.0728 | 0.0 | 81.89 Neigh | 1.0931 | 1.0931 | 1.0931 | 0.0 | 9.87 Comm | 0.26959 | 0.26959 | 0.26959 | 0.0 | 2.43 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.02 Other | | 0.6413 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 191 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776795 -185.04075 -185.04075 11.578035 -61.979683 -0.85661923 97.570407 -185.04075 0 1776800 -185.04177 -185.04177 1.1333254 14.315942 -16.285588 5.3696221 -185.04177 0 1776900 -185.04217 -185.04217 -2.3083661 -1.766339 -1.2834693 -3.8752902 -185.04217 0 1777000 -185.04221 -185.04221 -1.6354845 -2.2224838 -2.246637 -0.43733286 -185.04221 0 1777100 -185.04222 -185.04222 -1.1800471 -1.5822456 -1.5225446 -0.43535101 -185.04222 0 1777200 -185.04223 -185.04223 0.078906382 -0.058294997 -0.17049337 0.46550752 -185.04223 0 1777300 -185.04223 -185.04223 0.015548304 0.046827573 0.091374382 -0.091557043 -185.04223 0 1777400 -185.04223 -185.04223 -0.0012334323 -0.0021638287 -0.0018785291 0.000342061 -185.04223 0 1777441 -185.04223 -185.04223 -0.0017591767 -2.9772545e-05 -0.00068021872 -0.0045675389 -185.04223 0 Loop time of 10.4507 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.040752348 -185.04222577 -185.04222577 Force two-norm initial, final = 0.489565 1.93617e-05 Force max component initial, final = 0.407623 1.90785e-05 Final line search alpha, max atom move = 1 1.90785e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3057 | 7.3057 | 7.3057 | 0.0 | 69.91 Neigh | 2.3197 | 2.3197 | 2.3197 | 0.0 | 22.20 Comm | 0.35919 | 0.35919 | 0.35919 | 0.0 | 3.44 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 0.4644 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 492 Dangerous builds = 393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777441 -184.99571 -184.99571 12.316075 -43.841798 -3.9043033 84.694327 -184.99571 0 1777500 -184.99669 -184.99669 -3.8641162 -0.55291719 -2.0661698 -8.9732616 -184.99669 0 1777600 -184.99672 -184.99672 0.91193089 1.6083447 1.6334691 -0.50602116 -184.99672 0 1777700 -184.99675 -184.99675 0.58808501 1.3567688 1.1828114 -0.77532516 -184.99675 0 1777800 -184.99675 -184.99675 0.062396032 0.042707701 0.015106334 0.12937406 -184.99675 0 1777900 -184.99675 -184.99675 0.042760164 0.048045648 0.043742711 0.036492132 -184.99675 0 1778000 -184.99675 -184.99675 0.058529831 0.0034880372 0.094993814 0.077107643 -184.99675 0 1778100 -184.99675 -184.99675 0.0093316694 0.00087922524 0.0158854 0.011230383 -184.99675 0 1778200 -184.99675 -184.99675 0.10348718 0.11116132 0.11709413 0.082206087 -184.99675 0 1778300 -184.99675 -184.99675 7.8135799e-05 -1.268483e-05 0.00021396924 3.3122988e-05 -184.99675 0 1778400 -184.99675 -184.99675 3.135919e-05 1.2056061e-05 -1.3785121e-05 9.580663e-05 -184.99675 0 1778498 -184.99675 -184.99675 -7.0187651e-09 5.1668269e-08 -4.0821359e-09 -6.8642429e-08 -184.99675 0 Loop time of 14.83 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.995705368 -184.996751429 -184.996751429 Force two-norm initial, final = 0.404477 3.34957e-08 Force max component initial, final = 0.353881 6.37166e-09 Final line search alpha, max atom move = 0.5 3.18583e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.211 | 12.211 | 12.211 | 0.0 | 82.34 Neigh | 1.3914 | 1.3914 | 1.3914 | 0.0 | 9.38 Comm | 0.27984 | 0.27984 | 0.27984 | 0.0 | 1.89 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.022594 | 0.022594 | 0.022594 | 0.0 | 0.15 Other | | 0.9252 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 346 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778498 -184.96053 -184.96053 12.930017 -28.817508 -1.8083788 69.415938 -184.96053 0 1778500 -184.96059 -184.96059 6.1247582 9.3007739 8.4769856 0.59651516 -184.96059 0 1778600 -184.96118 -184.96118 0.0024820263 1.392484 1.0583684 -2.4434063 -184.96118 0 1778700 -184.96119 -184.96119 0.25870896 0.7978478 1.1969198 -1.2186407 -184.96119 0 1778800 -184.9612 -184.9612 0.014960544 0.021051175 0.027202034 -0.0033715767 -184.9612 0 1778900 -184.9612 -184.9612 -0.066088833 -0.19062791 0.040826854 -0.048465446 -184.9612 0 1779000 -184.9612 -184.9612 0.001560038 0.0075171046 -0.0057651713 0.0029281809 -184.9612 0 1779100 -184.9612 -184.9612 1.6299027e-05 0.00020780814 -0.00011629907 -4.2611996e-05 -184.9612 0 1779101 -184.9612 -184.9612 -2.4958258e-05 -6.0723899e-05 -2.127182e-05 7.1209437e-06 -184.9612 0 Loop time of 8.4942 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.960533918 -184.961197432 -184.961197432 Force two-norm initial, final = 0.318607 5.08194e-07 Force max component initial, final = 0.290085 2.5383e-07 Final line search alpha, max atom move = 1 2.5383e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9733 | 6.9733 | 6.9733 | 0.0 | 82.09 Neigh | 0.82025 | 0.82025 | 0.82025 | 0.0 | 9.66 Comm | 0.25999 | 0.25999 | 0.25999 | 0.0 | 3.06 Output | 0.01648 | 0.01648 | 0.01648 | 0.0 | 0.19 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.01 Other | | 0.4229 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 1779101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779101 -184.93628 -184.93628 9.0039235 -17.806472 -2.8938249 47.712067 -184.93628 0 1779200 -184.93659 -184.93659 -0.83167969 -0.98705895 -0.58544802 -0.92253211 -184.93659 0 1779300 -184.9366 -184.9366 0.053030595 -0.065069536 0.086680027 0.13748129 -184.9366 0 1779400 -184.9366 -184.9366 0.023998172 0.094191721 0.045666219 -0.067863425 -184.9366 0 1779500 -184.9366 -184.9366 0.075806845 0.21044746 0.021609756 -0.0046366843 -184.9366 0 1779600 -184.9366 -184.9366 0.046788087 0.030407822 0.041970394 0.067986044 -184.9366 0 1779700 -184.9366 -184.9366 0.019144642 -0.022497377 0.08693271 -0.0070014069 -184.9366 0 1779800 -184.9366 -184.9366 0.020415924 0.034557316 0.00025209096 0.026438365 -184.9366 0 1779900 -184.9366 -184.9366 0.00053884281 0.00091258314 -0.00035689988 0.0010608452 -184.9366 0 1780000 -184.9366 -184.9366 1.7823727e-06 -8.3689272e-06 2.0187001e-05 -6.4709557e-06 -184.9366 0 1780042 -184.9366 -184.9366 1.4978569e-06 3.446584e-06 2.8601084e-06 -1.8131215e-06 -184.9366 0 Loop time of 12.2126 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.93628279 -184.936596665 -184.936596665 Force two-norm initial, final = 0.216271 3.91743e-08 Force max component initial, final = 0.199415 1.44077e-08 Final line search alpha, max atom move = 1 1.44077e-08 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 88.62 Neigh | 0.34926 | 0.34926 | 0.34926 | 0.0 | 2.86 Comm | 0.2898 | 0.2898 | 0.2898 | 0.0 | 2.37 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0019777 | 0.0019777 | 0.0019777 | 0.0 | 0.02 Other | | 0.749 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780042 -184.92403 -184.92403 2.4337812 -14.172042 -2.674323 24.147708 -184.92403 0 1780100 -184.92413 -184.92413 -0.42838744 -1.4292089 -0.65191954 0.79596607 -184.92413 0 1780200 -184.92414 -184.92414 -0.15154413 -0.15103322 -0.074593286 -0.22900589 -184.92414 0 1780300 -184.92414 -184.92414 0.43283055 0.5171478 0.57344332 0.20790055 -184.92414 0 1780400 -184.92414 -184.92414 -0.054194128 -0.17333701 0.029624253 -0.018869629 -184.92414 0 1780500 -184.92414 -184.92414 0.00051203244 -0.0011066052 0.004803736 -0.0021610334 -184.92414 0 1780600 -184.92414 -184.92414 0.000824598 0.0012373889 -0.00080491675 0.0020413218 -184.92414 0 1780700 -184.92414 -184.92414 -7.1953302e-05 -1.6702183e-05 -0.00010124285 -9.7914868e-05 -184.92414 0 1780800 -184.92414 -184.92414 5.9073746e-09 -4.6908884e-09 -4.4762268e-08 6.717528e-08 -184.92414 0 1780900 -184.92414 -184.92414 -1.5606924e-09 -1.3333579e-09 4.8429694e-11 -3.397149e-09 -184.92414 0 1781000 -184.92414 -184.92414 -6.5122582e-11 -3.7512679e-10 -5.9207733e-11 2.3896678e-10 -184.92414 0 1781035 -184.92414 -184.92414 -7.2972655e-11 2.4274374e-10 3.1255399e-10 -7.742157e-10 -184.92414 0 Loop time of 12.8689 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.924033995 -184.924139804 -184.924139804 Force two-norm initial, final = 0.119085 3.83535e-12 Force max component initial, final = 0.100937 3.23614e-12 Final line search alpha, max atom move = 1 3.23614e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.16 | 11.16 | 11.16 | 0.0 | 86.72 Neigh | 0.47058 | 0.47058 | 0.47058 | 0.0 | 3.66 Comm | 0.26818 | 0.26818 | 0.26818 | 0.0 | 2.08 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0020943 | 0.0020943 | 0.0020943 | 0.0 | 0.02 Other | | 0.968 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 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 : 1781035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781035 -184.92351 -184.92351 -7.9190093 -4.2694554 -6.814177 -12.673395 -184.92351 0 1781100 -184.92352 -184.92352 0.432885 -0.50744273 0.20247326 1.6036245 -184.92352 0 1781200 -184.92352 -184.92352 0.0033050399 0.15108277 -0.056745273 -0.084422375 -184.92352 0 1781300 -184.92352 -184.92352 -0.11164166 -0.316318 -0.069429348 0.050822367 -184.92352 0 1781400 -184.92352 -184.92352 0.0001625091 -0.0019737593 -0.027568436 0.030029723 -184.92352 0 1781500 -184.92352 -184.92352 0.00049535978 0.00087487573 0.010288963 -0.0096777596 -184.92352 0 1781600 -184.92352 -184.92352 -0.00013466416 -0.00069354035 -0.0011097626 0.0013993104 -184.92352 0 1781602 -184.92352 -184.92352 -3.6668502e-05 6.7601756e-06 -5.2244615e-05 -6.4521068e-05 -184.92352 0 Loop time of 7.20948 on 1 procs for 567 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 = -184.923510347 -184.923524421 -184.923524421 Force two-norm initial, final = 0.0629448 6.95455e-07 Force max component initial, final = 0.0529782 2.69707e-07 Final line search alpha, max atom move = 1 2.69707e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5037 | 6.5037 | 6.5037 | 0.0 | 90.21 Neigh | 0.037355 | 0.037355 | 0.037355 | 0.0 | 0.52 Comm | 0.20538 | 0.20538 | 0.20538 | 0.0 | 2.85 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.02 Other | | 0.4616 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 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 : 1781602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781602 -184.93467 -184.93467 4.0751177 21.587683 0.86935585 -10.231685 -184.93467 0 1781700 -184.93471 -184.93471 0.024714166 0.029723158 -0.06737396 0.1117933 -184.93471 0 1781800 -184.93471 -184.93471 -0.021510214 -0.031786933 -0.011599543 -0.021144167 -184.93471 0 1781900 -184.93471 -184.93471 0.0014864188 0.0023420205 -0.00081847187 0.0029357078 -184.93471 0 1781978 -184.93471 -184.93471 3.0829928e-06 -1.251772e-05 -1.4211098e-05 3.5977796e-05 -184.93471 0 Loop time of 4.95596 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.93466616 -184.934711777 -184.934711777 Force two-norm initial, final = 0.10097 9.78457e-07 Force max component initial, final = 0.0902361 1.8977e-07 Final line search alpha, max atom move = 0.5 9.48852e-08 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.291 | 4.291 | 4.291 | 0.0 | 86.58 Neigh | 0.1793 | 0.1793 | 0.1793 | 0.0 | 3.62 Comm | 0.15689 | 0.15689 | 0.15689 | 0.0 | 3.17 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.02 Other | | 0.3279 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 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 : 1781978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781978 -184.95749 -184.95749 -12.314887 18.628841 -6.3783238 -49.195179 -184.95749 0 1782000 -184.95774 -184.95774 3.5568125 0.86943866 5.6993009 4.101698 -184.95774 0 1782100 -184.95781 -184.95781 -2.1870098 -1.6243694 -0.99750703 -3.939153 -184.95781 0 1782200 -184.95782 -184.95782 0.10963615 -0.08589435 0.079650293 0.3351525 -184.95782 0 1782300 -184.95782 -184.95782 -0.08948875 -0.022516416 -0.067141473 -0.17880836 -184.95782 0 1782400 -184.95782 -184.95782 0.00037453943 0.0014556824 -0.0011686291 0.00083656505 -184.95782 0 1782500 -184.95782 -184.95782 2.655613e-05 -6.4484025e-05 -7.1824884e-05 0.0002159773 -184.95782 0 1782600 -184.95782 -184.95782 1.2777949e-05 3.7694593e-05 -4.8992222e-06 5.5384759e-06 -184.95782 0 1782700 -184.95782 -184.95782 -3.3192275e-07 -4.1894247e-07 -3.5746004e-07 -2.1936574e-07 -184.95782 0 1782732 -184.95782 -184.95782 1.5410427e-07 -9.7380716e-08 5.6952967e-07 -9.836131e-09 -184.95782 0 Loop time of 10.254 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.957485701 -184.957823225 -184.957823225 Force two-norm initial, final = 0.224254 2.4281e-09 Force max component initial, final = 0.20564 2.38044e-09 Final line search alpha, max atom move = 1 2.38044e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3394 | 8.3394 | 8.3394 | 0.0 | 81.33 Neigh | 0.90451 | 0.90451 | 0.90451 | 0.0 | 8.82 Comm | 0.34737 | 0.34737 | 0.34737 | 0.0 | 3.39 Output | 0.020643 | 0.020643 | 0.020643 | 0.0 | 0.20 Modify | 0.021927 | 0.021927 | 0.021927 | 0.0 | 0.21 Other | | 0.6202 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 178 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 : 1782732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782732 -184.99135 -184.99135 -1.8884861 32.961101 6.88385 -45.510409 -184.99135 0 1782800 -184.99179 -184.99179 4.3124949 4.9712931 4.7259532 3.2402385 -184.99179 0 1782900 -184.99181 -184.99181 2.0143973 1.3286073 1.1392068 3.5753777 -184.99181 0 1783000 -184.99182 -184.99182 0.85292403 0.4601171 0.60322456 1.4954304 -184.99182 0 1783100 -184.99182 -184.99182 -0.10456648 -0.11620308 -0.095137928 -0.10235842 -184.99182 0 1783200 -184.99182 -184.99182 0.0014500029 0.0058273094 0.07108864 -0.072565941 -184.99182 0 1783300 -184.99182 -184.99182 0.01860059 0.02106824 0.035090674 -0.00035714508 -184.99182 0 1783400 -184.99182 -184.99182 6.3058156e-05 0.0030418225 0.00037330698 -0.003225955 -184.99182 0 1783500 -184.99182 -184.99182 -0.00036131206 -0.0013126412 -0.0026508588 0.0028795639 -184.99182 0 1783600 -184.99182 -184.99182 -5.987463e-07 -8.5173566e-09 -2.0323794e-06 2.4465784e-07 -184.99182 0 1783699 -184.99182 -184.99182 3.1355643e-08 -3.9762568e-07 9.3631102e-07 -4.4461841e-07 -184.99182 0 Loop time of 13.6151 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.991347118 -184.991821476 -184.991821476 Force two-norm initial, final = 0.241234 5.89186e-09 Force max component initial, final = 0.190205 3.91314e-09 Final line search alpha, max atom move = 1 3.91314e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 81.09 Neigh | 1.3313 | 1.3313 | 1.3313 | 0.0 | 9.78 Comm | 0.33119 | 0.33119 | 0.33119 | 0.0 | 2.43 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.042685 | 0.042685 | 0.042685 | 0.0 | 0.31 Other | | 0.8693 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 323 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783699 -185.03484 -185.03484 -11.19718 37.244922 8.1192991 -78.95576 -185.03484 0 1783700 -185.03492 -185.03492 7.5531118 11.088548 3.3443995 8.2263876 -185.03492 0 1783800 -185.03574 -185.03574 -3.2581731 -4.0676294 -0.83750992 -4.8693799 -185.03574 0 1783900 -185.03577 -185.03577 -3.6506409 -2.7352323 -2.5757137 -5.6409767 -185.03577 0 1784000 -185.03579 -185.03579 -1.4637201 -0.88658063 -1.1393774 -2.3652022 -185.03579 0 1784100 -185.03579 -185.03579 0.034790549 0.052160815 0.058836059 -0.006625229 -185.03579 0 1784200 -185.03579 -185.03579 0.007794408 -0.12005377 0.012591074 0.13084592 -185.03579 0 1784300 -185.03579 -185.03579 -0.008663285 -0.0027613006 -0.0040051885 -0.019223366 -185.03579 0 1784400 -185.03579 -185.03579 0.0033142735 0.0034801966 0.003312777 0.003149847 -185.03579 0 1784493 -185.03579 -185.03579 2.0164713e-08 3.1636988e-08 5.2869998e-08 -2.4012847e-08 -185.03579 0 Loop time of 11.9948 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.034838781 -185.035794532 -185.035794532 Force two-norm initial, final = 0.371713 2.2694e-09 Force max component initial, final = 0.32997 6.01489e-10 Final line search alpha, max atom move = 0.5 3.00745e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7366 | 8.7366 | 8.7366 | 0.0 | 72.84 Neigh | 2.143 | 2.143 | 2.143 | 0.0 | 17.87 Comm | 0.33086 | 0.33086 | 0.33086 | 0.0 | 2.76 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.017979 | 0.017979 | 0.017979 | 0.0 | 0.15 Other | | 0.7661 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 445 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784493 -185.08738 -185.08738 -16.100782 44.61985 5.8657149 -98.787912 -185.08738 0 1784500 -185.08834 -185.08834 -2.3336853 -9.2066474 10.784825 -8.5792338 -185.08834 0 1784600 -185.0888 -185.0888 0.40906656 -0.6657063 0.38226807 1.5106379 -185.0888 0 1784700 -185.08882 -185.08882 -0.76611308 -1.4284328 -1.4699451 0.60003863 -185.08882 0 1784800 -185.08883 -185.08883 -0.76518677 -1.3415685 -1.5607841 0.60679237 -185.08883 0 1784900 -185.08883 -185.08883 -0.045407191 -0.055536334 -0.038663883 -0.042021357 -185.08883 0 1785000 -185.08883 -185.08883 0.027567392 0.024268601 0.080185396 -0.021751821 -185.08883 0 1785100 -185.08883 -185.08883 -0.0039858379 -0.0018959703 -0.005063179 -0.0049983645 -185.08883 0 1785200 -185.08883 -185.08883 -0.00052998708 0.011357318 -0.013387717 0.00044043788 -185.08883 0 1785217 -185.08883 -185.08883 4.7985176e-05 -5.7479504e-05 7.6298081e-05 0.00012513695 -185.08883 0 Loop time of 10.4001 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 = -185.08737728 -185.088832997 -185.088832997 Force two-norm initial, final = 0.459867 6.22927e-06 Force max component initial, final = 0.412793 1.60391e-06 Final line search alpha, max atom move = 1 1.60391e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1806 | 8.1806 | 8.1806 | 0.0 | 78.66 Neigh | 1.2357 | 1.2357 | 1.2357 | 0.0 | 11.88 Comm | 0.35358 | 0.35358 | 0.35358 | 0.0 | 3.40 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.021822 | 0.021822 | 0.021822 | 0.0 | 0.21 Other | | 0.6081 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 296 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785217 -185.14757 -185.14757 -28.562596 36.207588 5.6421173 -127.53749 -185.14757 0 1785300 -185.14973 -185.14973 1.0025013 -0.074835539 -0.002673177 3.0850127 -185.14973 0 1785400 -185.14982 -185.14982 0.6493193 2.1522093 1.8150088 -2.0192602 -185.14982 0 1785500 -185.14982 -185.14982 -0.29580553 -0.30442452 -0.57442062 -0.0085714568 -185.14982 0 1785600 -185.14982 -185.14982 0.017625738 0.030832658 0.040892647 -0.01884809 -185.14982 0 1785700 -185.14982 -185.14982 0.0098835468 0.03529987 -0.026812847 0.021163617 -185.14982 0 1785800 -185.14982 -185.14982 0.0023510808 0.0056111671 -0.00072450176 0.002166577 -185.14982 0 1785900 -185.14982 -185.14982 0.00020437631 0.00035572471 0.00079994334 -0.00054253912 -185.14982 0 1785990 -185.14982 -185.14982 3.6195955e-08 4.7686467e-07 9.3775835e-07 -1.3060352e-06 -185.14982 0 Loop time of 10.7205 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.147565921 -185.149823663 -185.149823663 Force two-norm initial, final = 0.561386 3.57524e-08 Force max component initial, final = 0.532824 6.55935e-09 Final line search alpha, max atom move = 0.5 3.27967e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7647 | 8.7647 | 8.7647 | 0.0 | 81.76 Neigh | 1.048 | 1.048 | 1.048 | 0.0 | 9.78 Comm | 0.23377 | 0.23377 | 0.23377 | 0.0 | 2.18 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.022002 | 0.022002 | 0.022002 | 0.0 | 0.21 Other | | 0.6518 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 230 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785990 -185.21438 -185.21438 -22.308364 44.198805 16.408346 -127.53224 -185.21438 0 1786000 -185.216 -185.216 2.9277091 25.932507 -28.987184 11.837804 -185.216 0 1786100 -185.21694 -185.21694 -8.4008253 -9.8868305 -6.5602661 -8.7553793 -185.21694 0 1786200 -185.21705 -185.21705 1.8280106 2.2333651 2.6815579 0.56910871 -185.21705 0 1786300 -185.21707 -185.21707 0.83704787 1.94843 1.7631699 -1.2004562 -185.21707 0 1786400 -185.21708 -185.21708 0.024309773 -0.052624443 -0.0029458908 0.12849965 -185.21708 0 1786500 -185.21708 -185.21708 0.4066809 0.43863726 0.34100212 0.44040331 -185.21708 0 1786600 -185.21708 -185.21708 -0.063529819 -0.08589758 -0.074681844 -0.030010034 -185.21708 0 1786700 -185.21708 -185.21708 -0.013883841 -0.016268825 -0.014968675 -0.010414024 -185.21708 0 1786800 -185.21708 -185.21708 0.0027050973 0.0032779598 0.0057598931 -0.00092256095 -185.21708 0 1786900 -185.21708 -185.21708 -0.00023143077 -0.00044764463 4.0950919e-05 -0.00028759861 -185.21708 0 1787000 -185.21708 -185.21708 -2.2218146e-05 -0.00072554623 -0.00014977508 0.00080866687 -185.21708 0 1787100 -185.21708 -185.21708 -9.2660358e-06 -1.3269801e-05 -5.4234771e-06 -9.1048294e-06 -185.21708 0 1787200 -185.21708 -185.21708 -4.4680517e-09 -7.3862694e-09 -1.1874519e-09 -4.8304336e-09 -185.21708 0 1787202 -185.21708 -185.21708 2.3815354e-09 -5.5401753e-09 -1.1435499e-10 1.2799137e-08 -185.21708 0 Loop time of 17.3109 on 1 procs for 1212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.214378504 -185.217081457 -185.217081457 Force two-norm initial, final = 0.575774 6.13913e-11 Force max component initial, final = 0.532622 5.3463e-11 Final line search alpha, max atom move = 1 5.3463e-11 Iterations, force evaluations = 1212 2423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.658 | 13.658 | 13.658 | 0.0 | 78.90 Neigh | 2.1854 | 2.1854 | 2.1854 | 0.0 | 12.62 Comm | 0.39798 | 0.39798 | 0.39798 | 0.0 | 2.30 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.0025749 | 0.0025749 | 0.0025749 | 0.0 | 0.01 Other | | 1.067 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 472 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787202 -185.28622 -185.28622 -21.902825 41.371417 18.033541 -125.11343 -185.28622 0 1787300 -185.28868 -185.28868 -5.0490766 1.4027609 -8.062157 -8.4878338 -185.28868 0 1787400 -185.2888 -185.2888 5.0861485 1.2719864 1.5243292 12.46213 -185.2888 0 1787500 -185.28884 -185.28884 -1.2970081 -1.7372976 -1.1508181 -1.0029085 -185.28884 0 1787600 -185.28885 -185.28885 0.037285585 0.26633652 -0.0069057917 -0.14757397 -185.28885 0 1787700 -185.28885 -185.28885 0.017685853 0.046088914 0.078237976 -0.071269332 -185.28885 0 1787800 -185.28885 -185.28885 0.041894655 0.029040937 0.079318276 0.017324753 -185.28885 0 1787900 -185.28885 -185.28885 -0.0051482724 -0.016783958 -0.028709304 0.030048444 -185.28885 0 1788000 -185.28885 -185.28885 -0.00061608284 -0.00035697031 -0.00039689281 -0.0010943854 -185.28885 0 1788100 -185.28885 -185.28885 -1.2679875e-06 -6.9967163e-06 5.6275199e-06 -2.4347663e-06 -185.28885 0 1788124 -185.28885 -185.28885 -6.7815387e-05 1.9275744e-05 -5.3452687e-05 -0.00016926922 -185.28885 0 Loop time of 13.2464 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.286215069 -185.288851168 -185.288851168 Force two-norm initial, final = 0.564103 7.5915e-07 Force max component initial, final = 0.522317 7.068e-07 Final line search alpha, max atom move = 1 7.068e-07 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.573 | 10.573 | 10.573 | 0.0 | 79.82 Neigh | 1.6443 | 1.6443 | 1.6443 | 0.0 | 12.41 Comm | 0.43798 | 0.43798 | 0.43798 | 0.0 | 3.31 Output | 0.020693 | 0.020693 | 0.020693 | 0.0 | 0.16 Modify | 0.0019188 | 0.0019188 | 0.0019188 | 0.0 | 0.01 Other | | 0.5686 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22473 ave 22473 max 22473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22473 Ave neighs/atom = 193.733 Neighbor list builds = 376 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788124 -185.35901 -185.35901 -28.278292 34.565855 14.57036 -133.97109 -185.35901 0 1788200 -185.36164 -185.36164 -1.128749 -3.7330818 0.50641597 -0.15958137 -185.36164 0 1788300 -185.36176 -185.36176 -6.329877 0.33426971 -6.3428676 -12.981033 -185.36176 0 1788400 -185.36179 -185.36179 0.76372923 1.5156946 1.8905365 -1.1150434 -185.36179 0 1788500 -185.3618 -185.3618 0.18227716 0.99372971 -0.044518851 -0.40237938 -185.3618 0 1788600 -185.3618 -185.3618 0.02215134 -0.015420672 -0.052361023 0.13423571 -185.3618 0 1788700 -185.3618 -185.3618 -0.0025570709 -0.0020952362 6.9010942e-05 -0.0056449875 -185.3618 0 1788800 -185.3618 -185.3618 -5.7696246e-05 -5.0403024e-05 -6.077203e-06 -0.00011660851 -185.3618 0 1788900 -185.3618 -185.3618 3.3319636e-08 3.7848873e-08 3.2983283e-08 2.9126752e-08 -185.3618 0 1788901 -185.3618 -185.3618 3.3319636e-08 3.7848873e-08 3.2983283e-08 2.9126752e-08 -185.3618 0 Loop time of 11.623 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.359012037 -185.361799087 -185.361799087 Force two-norm initial, final = 0.589303 6.42645e-10 Force max component initial, final = 0.559122 1.57878e-10 Final line search alpha, max atom move = 0.5 7.89389e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6704 | 8.6704 | 8.6704 | 0.0 | 74.60 Neigh | 1.9048 | 1.9048 | 1.9048 | 0.0 | 16.39 Comm | 0.31527 | 0.31527 | 0.31527 | 0.0 | 2.71 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0016532 | 0.0016532 | 0.0016532 | 0.0 | 0.01 Other | | 0.7307 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 410 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788901 -185.42903 -185.42903 -16.917096 37.821841 28.160828 -116.73396 -185.42903 0 1789000 -185.43146 -185.43146 0.10562575 -0.11205538 0.54540357 -0.11647092 -185.43146 0 1789100 -185.43149 -185.43149 0.80319873 1.5939277 1.4137078 -0.59803938 -185.43149 0 1789200 -185.43149 -185.43149 -0.14847049 -0.051919001 0.069497334 -0.46298981 -185.43149 0 1789300 -185.43149 -185.43149 0.0067456168 -0.0042416876 -0.00011292591 0.024591464 -185.43149 0 1789400 -185.43149 -185.43149 -0.0040971028 -0.0063868759 -0.0040652183 -0.0018392142 -185.43149 0 1789416 -185.43149 -185.43149 -8.9060628e-05 3.7876824e-05 5.03804e-05 -0.00035543911 -185.43149 0 Loop time of 7.20284 on 1 procs for 515 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 = -185.429034216 -185.431493394 -185.431493394 Force two-norm initial, final = 0.533699 2.65255e-06 Force max component initial, final = 0.487044 1.48336e-06 Final line search alpha, max atom move = 1 1.48336e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0184 | 6.0184 | 6.0184 | 0.0 | 83.56 Neigh | 0.74693 | 0.74693 | 0.74693 | 0.0 | 10.37 Comm | 0.12701 | 0.12701 | 0.12701 | 0.0 | 1.76 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.02 Other | | 0.3093 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 166 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 : 1789416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789416 -185.4925 -185.4925 -12.728535 27.630359 37.114612 -102.93058 -185.4925 0 1789500 -185.49438 -185.49438 1.0137636 1.0426969 -2.1048236 4.1034176 -185.49438 0 1789600 -185.49444 -185.49444 -1.2221341 -0.3782878 -0.75297214 -2.5351423 -185.49444 0 1789700 -185.49445 -185.49445 -0.83080836 -0.063598676 -0.1304163 -2.2984101 -185.49445 0 1789800 -185.49446 -185.49446 0.087168647 0.46844056 0.011468522 -0.21840314 -185.49446 0 1789900 -185.49446 -185.49446 0.11466481 0.082325508 0.20737755 0.054291373 -185.49446 0 1790000 -185.49446 -185.49446 -0.0075417691 -0.0089615276 -0.013648024 -1.5755505e-05 -185.49446 0 1790100 -185.49446 -185.49446 7.3341397e-05 -0.00029728149 0.0037883367 -0.003271031 -185.49446 0 1790200 -185.49446 -185.49446 0.00014892005 -0.0011558299 0.0014460053 0.00015658473 -185.49446 0 1790300 -185.49446 -185.49446 0.00023620339 0.0003012489 0.00012841857 0.00027894268 -185.49446 0 1790375 -185.49446 -185.49446 -4.5646701e-08 -2.7283744e-06 6.7674413e-06 -4.176007e-06 -185.49446 0 Loop time of 13.7057 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 = -185.492504105 -185.494459624 -185.494459624 Force two-norm initial, final = 0.478201 3.53436e-08 Force max component initial, final = 0.429354 2.82211e-08 Final line search alpha, max atom move = 1 2.82211e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.778 | 10.778 | 10.778 | 0.0 | 78.64 Neigh | 1.7602 | 1.7602 | 1.7602 | 0.0 | 12.84 Comm | 0.35518 | 0.35518 | 0.35518 | 0.0 | 2.59 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.018351 | 0.018351 | 0.018351 | 0.0 | 0.13 Other | | 0.794 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 378 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790375 -185.54582 -185.54582 -21.70628 -1.2513007 26.312973 -90.180511 -185.54582 0 1790400 -185.54701 -185.54701 -7.5224079 -4.3629923 -9.3538089 -8.8504225 -185.54701 0 1790500 -185.54722 -185.54722 -0.33398672 0.070028887 -1.2733363 0.20134728 -185.54722 0 1790600 -185.54724 -185.54724 -0.18182505 -0.25157217 -0.22284973 -0.071053259 -185.54724 0 1790700 -185.54724 -185.54724 0.072524569 0.10535177 -0.044580972 0.15680291 -185.54724 0 1790800 -185.54724 -185.54724 -0.0045599535 0.0083775915 -0.022791467 0.00073401517 -185.54724 0 1790900 -185.54724 -185.54724 -0.00038526807 -2.9647518e-05 -0.00059209835 -0.00053405835 -185.54724 0 1791000 -185.54724 -185.54724 -0.00035122083 -0.00037338899 -0.00032302087 -0.00035725263 -185.54724 0 1791005 -185.54724 -185.54724 0.00025938407 -0.001971529 0.0030712881 -0.00032160696 -185.54724 0 Loop time of 8.48653 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545820075 -185.547236874 -185.547236874 Force two-norm initial, final = 0.398402 1.5388e-05 Force max component initial, final = 0.376107 1.2805e-05 Final line search alpha, max atom move = 1 1.2805e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0917 | 7.0917 | 7.0917 | 0.0 | 83.56 Neigh | 0.54244 | 0.54244 | 0.54244 | 0.0 | 6.39 Comm | 0.33468 | 0.33468 | 0.33468 | 0.0 | 3.94 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.02 Other | | 0.5162 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 145 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 : 1791005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791005 -185.58537 -185.58537 -13.096781 -9.6403653 35.46751 -65.117486 -185.58537 0 1791100 -185.58612 -185.58612 -1.4386231 -2.1492279 -0.68180381 -1.4848376 -185.58612 0 1791200 -185.58613 -185.58613 -0.010417505 -0.0014596954 -0.08980799 0.06001517 -185.58613 0 1791300 -185.58613 -185.58613 0.036570007 0.13514893 -0.3032597 0.27782079 -185.58613 0 1791400 -185.58613 -185.58613 0.00083448679 -0.01187371 0.00053000711 0.013847164 -185.58613 0 1791500 -185.58613 -185.58613 0.0047283581 0.0063167827 0.0068894313 0.00097886029 -185.58613 0 1791545 -185.58613 -185.58613 -2.5500058e-05 -0.00022624957 4.6010983e-05 0.00010373842 -185.58613 0 Loop time of 7.20991 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.5853664 -185.586132357 -185.586132357 Force two-norm initial, final = 0.316197 1.24806e-06 Force max component initial, final = 0.271525 9.43331e-07 Final line search alpha, max atom move = 1 9.43331e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2684 | 6.2684 | 6.2684 | 0.0 | 86.94 Neigh | 0.4474 | 0.4474 | 0.4474 | 0.0 | 6.21 Comm | 0.17287 | 0.17287 | 0.17287 | 0.0 | 2.40 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.02 Other | | 0.3198 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 1791545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791545 -185.60901 -185.60901 -7.873865 -25.138181 40.133399 -38.616813 -185.60901 0 1791600 -185.60929 -185.60929 -3.4944867 -3.3134317 -5.2888363 -1.881192 -185.60929 0 1791700 -185.60931 -185.60931 -0.093291887 -0.16743626 -0.24460451 0.1321651 -185.60931 0 1791800 -185.60931 -185.60931 -0.15396008 -0.22636337 -0.34035057 0.10483371 -185.60931 0 1791900 -185.60931 -185.60931 0.10845478 0.085878218 0.080042723 0.1594434 -185.60931 0 1792000 -185.60931 -185.60931 -0.08985478 -0.036338342 -0.24497012 0.011744118 -185.60931 0 1792100 -185.60931 -185.60931 -0.0018382197 -0.0051646333 0.002192005 -0.0025420307 -185.60931 0 1792200 -185.60931 -185.60931 -0.0050791549 0.0027813695 0.0047935043 -0.022812338 -185.60931 0 1792300 -185.60931 -185.60931 -1.0163896e-05 7.0724209e-05 0.00011013524 -0.00021135114 -185.60931 0 1792400 -185.60931 -185.60931 -2.6579908e-07 6.2720784e-07 -3.6456933e-07 -1.0600357e-06 -185.60931 0 1792500 -185.60931 -185.60931 -1.6848311e-09 2.0608504e-08 -2.549246e-08 -1.7053741e-10 -185.60931 0 1792597 -185.60931 -185.60931 -1.2976615e-09 -1.0989781e-08 -1.0912526e-08 1.8009323e-08 -185.60931 0 Loop time of 13.6096 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.609011554 -185.609311538 -185.609311538 Force two-norm initial, final = 0.256734 1.12334e-10 Force max component initial, final = 0.167328 7.50932e-11 Final line search alpha, max atom move = 1 7.50932e-11 Iterations, force evaluations = 1052 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.764 | 11.764 | 11.764 | 0.0 | 86.44 Neigh | 0.62289 | 0.62289 | 0.62289 | 0.0 | 4.58 Comm | 0.3451 | 0.3451 | 0.3451 | 0.0 | 2.54 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.063241 | 0.063241 | 0.063241 | 0.0 | 0.46 Other | | 0.814 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 110 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 : 1792597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792597 -185.61673 -185.61673 -2.6082071 -39.048594 43.506186 -12.282213 -185.61673 0 1792600 -185.61677 -185.61677 0.064252031 0.56736234 1.2352613 -1.6098675 -185.61677 0 1792700 -185.61681 -185.61681 -0.061805996 -0.48966632 0.11488741 0.18936093 -185.61681 0 1792800 -185.61681 -185.61681 0.020923066 -0.029303188 0.024490709 0.067581678 -185.61681 0 1792816 -185.61681 -185.61681 0.0014262123 -0.0052985225 0.0017700078 0.0078071515 -185.61681 0 Loop time of 2.81375 on 1 procs for 219 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 = -185.616725443 -185.616806125 -185.616806125 Force two-norm initial, final = 0.249306 4.92566e-05 Force max component initial, final = 0.181377 3.2549e-05 Final line search alpha, max atom move = 1 3.2549e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5545 | 2.5545 | 2.5545 | 0.0 | 90.79 Neigh | 0.014869 | 0.014869 | 0.014869 | 0.0 | 0.53 Comm | 0.012376 | 0.012376 | 0.012376 | 0.0 | 0.44 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.02 Other | | 0.2315 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792816 -185.61048 -185.61048 -2.0567566 -58.278136 45.123047 6.98482 -185.61048 0 1792900 -185.61057 -185.61057 0.069797288 0.49796424 -0.026633991 -0.26193839 -185.61057 0 1793000 -185.61057 -185.61057 -0.06640461 -0.055255742 -0.13182571 -0.012132376 -185.61057 0 1793100 -185.61057 -185.61057 -0.011717813 -0.095745193 0.091335765 -0.03074401 -185.61057 0 1793200 -185.61057 -185.61057 0.0021669017 0.0036573859 0.00011193219 0.002731387 -185.61057 0 1793300 -185.61057 -185.61057 0.00010151375 -0.001144621 -0.00032276624 0.0017719285 -185.61057 0 1793400 -185.61057 -185.61057 0.00011702758 0.00050316638 -0.00020186478 4.9781139e-05 -185.61057 0 1793500 -185.61057 -185.61057 5.0876715e-06 -1.0466022e-05 1.2839916e-05 1.288912e-05 -185.61057 0 1793600 -185.61057 -185.61057 -3.3565767e-07 -9.7237679e-07 -5.9041066e-08 2.4444831e-08 -185.61057 0 1793700 -185.61057 -185.61057 -2.0177909e-08 -2.2143868e-08 -1.9892542e-08 -1.8497318e-08 -185.61057 0 1793778 -185.61057 -185.61057 1.9261981e-10 1.1518749e-10 4.0756486e-10 5.5107093e-11 -185.61057 0 Loop time of 12.0088 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 = -185.610477913 -185.610567789 -185.610567789 Force two-norm initial, final = 0.308787 2.04628e-12 Force max component initial, final = 0.242956 1.69855e-12 Final line search alpha, max atom move = 1 1.69855e-12 Iterations, force evaluations = 962 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.063 | 11.063 | 11.063 | 0.0 | 92.12 Neigh | 0.013493 | 0.013493 | 0.013493 | 0.0 | 0.11 Comm | 0.22837 | 0.22837 | 0.22837 | 0.0 | 1.90 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.022395 | 0.022395 | 0.022395 | 0.0 | 0.19 Other | | 0.6816 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793778 -185.59345 -185.59345 1.5483777 -65.582036 44.852459 25.374711 -185.59345 0 1793800 -185.59365 -185.59365 0.67930677 2.5707335 -0.50071014 -0.032103107 -185.59365 0 1793900 -185.59367 -185.59367 -0.027512853 0.12546459 0.032210888 -0.24021404 -185.59367 0 1794000 -185.59367 -185.59367 -0.008591982 0.018696882 -0.0071666561 -0.037306172 -185.59367 0 1794100 -185.59367 -185.59367 -0.0097518023 -0.0082363011 -0.011085049 -0.0099340572 -185.59367 0 1794200 -185.59367 -185.59367 0.00015309976 -0.00063061501 0.0010034675 8.6446739e-05 -185.59367 0 1794300 -185.59367 -185.59367 1.2655789e-05 3.3639822e-05 5.5437209e-05 -5.1109664e-05 -185.59367 0 1794400 -185.59367 -185.59367 5.6890171e-08 3.9557408e-07 -9.4866193e-08 -1.3003737e-07 -185.59367 0 1794491 -185.59367 -185.59367 6.5852697e-08 5.7902804e-08 9.4546749e-08 4.5108538e-08 -185.59367 0 Loop time of 9.01517 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 = -185.593452285 -185.59367329 -185.59367329 Force two-norm initial, final = 0.348521 7.07561e-10 Force max component initial, final = 0.273401 3.94036e-10 Final line search alpha, max atom move = 1 3.94036e-10 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9373 | 7.9373 | 7.9373 | 0.0 | 88.04 Neigh | 0.24591 | 0.24591 | 0.24591 | 0.0 | 2.73 Comm | 0.29889 | 0.29889 | 0.29889 | 0.0 | 3.32 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.021764 | 0.021764 | 0.021764 | 0.0 | 0.24 Other | | 0.5111 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1794491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794491 -185.61484 -185.61484 -7.1017064 1.1415736 13.679618 -36.126311 -185.61484 0 1794500 -185.61499 -185.61499 -9.5195225 -16.621273 -10.815313 -1.121981 -185.61499 0 1794600 -185.61507 -185.61507 0.32877296 0.75873866 0.92699776 -0.69941754 -185.61507 0 1794700 -185.61507 -185.61507 -0.27552161 -0.4434453 -0.12629455 -0.25682497 -185.61507 0 1794800 -185.61507 -185.61507 0.086641845 -0.23419888 0.16225099 0.33187343 -185.61507 0 1794900 -185.61507 -185.61507 -0.014992059 0.017983316 -0.076223551 0.013264058 -185.61507 0 1794966 -185.61507 -185.61507 -0.0050213164 -0.0064858098 -0.0030566904 -0.0055214491 -185.61507 0 Loop time of 6.19856 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 = -185.614835803 -185.615072489 -185.615072489 Force two-norm initial, final = 0.163784 4.67152e-05 Force max component initial, final = 0.150607 2.7037e-05 Final line search alpha, max atom move = 1 2.7037e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2917 | 5.2917 | 5.2917 | 0.0 | 85.37 Neigh | 0.24619 | 0.24619 | 0.24619 | 0.0 | 3.97 Comm | 0.23998 | 0.23998 | 0.23998 | 0.0 | 3.87 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.02 Other | | 0.4195 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1794966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794966 -185.59352 -185.59352 7.2143504 -60.946784 45.973299 36.616536 -185.59352 0 1795000 -185.59381 -185.59381 1.5230857 -1.002567 0.056125265 5.5156987 -185.59381 0 1795100 -185.59382 -185.59382 0.82649292 -0.82573361 -0.34169624 3.6469086 -185.59382 0 1795200 -185.59383 -185.59383 -0.0024785172 -0.050433965 -0.021679054 0.064677467 -185.59383 0 1795300 -185.59383 -185.59383 -0.0033738511 0.025097496 -0.037528445 0.0023093958 -185.59383 0 1795400 -185.59383 -185.59383 9.2931275e-05 7.0389101e-05 0.00062202425 -0.00041361952 -185.59383 0 1795500 -185.59383 -185.59383 5.1613069e-06 -1.0017426e-05 1.4177924e-05 1.1323422e-05 -185.59383 0 1795600 -185.59383 -185.59383 -1.9168933e-05 -2.1083703e-05 -1.683779e-05 -1.9585308e-05 -185.59383 0 1795700 -185.59383 -185.59383 -4.378391e-07 2.4662725e-06 -9.7746718e-07 -2.8023227e-06 -185.59383 0 1795800 -185.59383 -185.59383 1.99795e-08 9.5008419e-08 1.1623377e-08 -4.6693296e-08 -185.59383 0 1795900 -185.59383 -185.59383 4.3740794e-09 1.2544723e-08 2.2774931e-09 -1.699978e-09 -185.59383 0 1795967 -185.59383 -185.59383 -1.427851e-09 -1.6263223e-09 -6.0423824e-09 3.3851517e-09 -185.59383 0 Loop time of 12.9867 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.593519693 -185.593827557 -185.593827557 Force two-norm initial, final = 0.354223 6.20085e-11 Force max component initial, final = 0.254065 2.51828e-11 Final line search alpha, max atom move = 1 2.51828e-11 Iterations, force evaluations = 1001 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.292 | 11.292 | 11.292 | 0.0 | 86.95 Neigh | 0.44966 | 0.44966 | 0.44966 | 0.0 | 3.46 Comm | 0.26209 | 0.26209 | 0.26209 | 0.0 | 2.02 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.022359 | 0.022359 | 0.022359 | 0.0 | 0.17 Other | | 0.9604 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1795967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795967 -185.56781 -185.56781 12.970977 -56.375092 47.25276 48.035263 -185.56781 0 1796000 -185.5682 -185.5682 1.5849996 6.5292067 8.3512553 -10.125463 -185.5682 0 1796100 -185.56824 -185.56824 -0.1302519 0.28146438 0.28399117 -0.95621125 -185.56824 0 1796200 -185.56824 -185.56824 0.35323752 0.37650897 0.4120851 0.27111849 -185.56824 0 1796300 -185.56824 -185.56824 -0.011184222 -0.15713038 -0.066431151 0.19000887 -185.56824 0 1796400 -185.56824 -185.56824 -0.0052175528 -0.037964218 0.0032984293 0.019013131 -185.56824 0 1796500 -185.56824 -185.56824 0.00075321888 0.00036717662 0.0018010496 9.1430413e-05 -185.56824 0 1796600 -185.56824 -185.56824 0.0013681403 0.0006593462 0.0019979488 0.001447126 -185.56824 0 1796700 -185.56824 -185.56824 -2.3865236e-05 5.2930461e-05 -9.3972661e-05 -3.0553507e-05 -185.56824 0 1796800 -185.56824 -185.56824 7.0706504e-09 6.8074017e-09 1.5500227e-08 -1.0956775e-09 -185.56824 0 1796900 -185.56824 -185.56824 6.9502787e-09 1.1180354e-08 4.6791211e-09 4.9913612e-09 -185.56824 0 1796927 -185.56824 -185.56824 -2.0690466e-09 -1.3122238e-09 -5.2571711e-09 3.6225506e-10 -185.56824 0 Loop time of 12.3502 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.567813125 -185.568243022 -185.568243022 Force two-norm initial, final = 0.368056 2.34823e-11 Force max component initial, final = 0.235022 2.19131e-11 Final line search alpha, max atom move = 1 2.19131e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.884 | 10.884 | 10.884 | 0.0 | 88.13 Neigh | 0.36948 | 0.36948 | 0.36948 | 0.0 | 2.99 Comm | 0.22899 | 0.22899 | 0.22899 | 0.0 | 1.85 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.02 Other | | 0.8651 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796927 -185.54146 -185.54146 13.3998 -50.235951 41.202605 49.232747 -185.54146 0 1797000 -185.54187 -185.54187 0.31904279 0.01686785 -0.49360455 1.4338651 -185.54187 0 1797100 -185.54188 -185.54188 -0.12495475 0.00057586948 -0.3121197 -0.063320431 -185.54188 0 1797200 -185.54188 -185.54188 0.0065475859 0.0036248562 0.020956888 -0.004938986 -185.54188 0 1797300 -185.54188 -185.54188 -0.021906567 -0.034001625 -0.040871988 0.0091539135 -185.54188 0 1797400 -185.54188 -185.54188 -0.0026716973 -0.0023339743 -0.0031520492 -0.0025290683 -185.54188 0 1797500 -185.54188 -185.54188 -2.3445062e-06 -4.2726053e-06 1.5589058e-07 -2.9168039e-06 -185.54188 0 1797600 -185.54188 -185.54188 -8.5485167e-07 -9.3239583e-08 -1.2138536e-06 -1.2574619e-06 -185.54188 0 1797620 -185.54188 -185.54188 -1.3249466e-06 -3.2127879e-06 3.0793029e-06 -3.8413547e-06 -185.54188 0 Loop time of 8.98638 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.541460023 -185.541883619 -185.541883619 Force two-norm initial, final = 0.341879 2.4805e-08 Force max component initial, final = 0.209451 1.60147e-08 Final line search alpha, max atom move = 1 1.60147e-08 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8456 | 7.8456 | 7.8456 | 0.0 | 87.30 Neigh | 0.33816 | 0.33816 | 0.33816 | 0.0 | 3.76 Comm | 0.37797 | 0.37797 | 0.37797 | 0.0 | 4.21 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.02 Other | | 0.423 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797620 -185.5175 -185.5175 4.5803265 -51.355403 28.049074 37.047309 -185.5175 0 1797700 -185.51778 -185.51778 0.22071565 2.3010659 -1.0338393 -0.6050797 -185.51778 0 1797800 -185.51779 -185.51779 -0.053028063 0.08753781 -0.18096993 -0.065652069 -185.51779 0 1797900 -185.51779 -185.51779 0.030829289 0.0091974258 0.053175425 0.030115015 -185.51779 0 1798000 -185.51779 -185.51779 0.00041613342 0.0011267413 0.0018779755 -0.0017563166 -185.51779 0 1798100 -185.51779 -185.51779 -0.00069850877 -0.0024240567 0.00082520046 -0.00049667005 -185.51779 0 1798200 -185.51779 -185.51779 -6.7684603e-07 1.282773e-06 -3.3766617e-06 6.3350579e-08 -185.51779 0 1798300 -185.51779 -185.51779 -6.2619096e-07 8.2848628e-08 -1.1260661e-06 -8.3535544e-07 -185.51779 0 1798306 -185.51779 -185.51779 -1.5409846e-08 -1.022757e-07 4.1065978e-08 1.498018e-08 -185.51779 0 Loop time of 8.86393 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 = -185.517501892 -185.517786881 -185.517786881 Force two-norm initial, final = 0.290527 6.64092e-10 Force max component initial, final = 0.214143 4.26611e-10 Final line search alpha, max atom move = 1 4.26611e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8382 | 7.8382 | 7.8382 | 0.0 | 88.43 Neigh | 0.2735 | 0.2735 | 0.2735 | 0.0 | 3.09 Comm | 0.24667 | 0.24667 | 0.24667 | 0.0 | 2.78 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.25 Other | | 0.4834 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 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 : 1798306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798306 -185.49921 -185.49921 10.494071 -27.479648 22.065977 36.895886 -185.49921 0 1798400 -185.49941 -185.49941 -0.30580862 -0.60368882 -0.19668654 -0.1170505 -185.49941 0 1798500 -185.49942 -185.49942 0.14628055 0.50438234 -0.028336018 -0.037204682 -185.49942 0 1798600 -185.49942 -185.49942 0.010086923 0.02586766 -0.099013433 0.10340654 -185.49942 0 1798700 -185.49942 -185.49942 -0.03287599 0.038311902 0.074257878 -0.21119775 -185.49942 0 1798800 -185.49942 -185.49942 -0.0040778251 0.0006362135 -0.0018342041 -0.011035485 -185.49942 0 1798900 -185.49942 -185.49942 -0.00027547025 0.00035376672 -0.0010765912 -0.00010358628 -185.49942 0 1798954 -185.49942 -185.49942 -0.00013954348 7.7886388e-05 1.8630222e-05 -0.00051514704 -185.49942 0 Loop time of 8.43909 on 1 procs for 648 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.499208109 -185.499417283 -185.499417283 Force two-norm initial, final = 0.214401 4.02907e-06 Force max component initial, final = 0.153856 2.14806e-06 Final line search alpha, max atom move = 1 2.14806e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2571 | 7.2571 | 7.2571 | 0.0 | 85.99 Neigh | 0.33113 | 0.33113 | 0.33113 | 0.0 | 3.92 Comm | 0.34337 | 0.34337 | 0.34337 | 0.0 | 4.07 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.033822 | 0.033822 | 0.033822 | 0.0 | 0.40 Other | | 0.4734 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798954 -185.48812 -185.48812 11.872272 -4.0208243 13.222409 26.415232 -185.48812 0 1799000 -185.48821 -185.48821 0.67490541 1.3317118 0.8554812 -0.16247674 -185.48821 0 1799100 -185.48822 -185.48822 -0.0024284752 0.0023019885 0.0054865202 -0.015073934 -185.48822 0 1799200 -185.48822 -185.48822 0.020116541 0.036454428 0.0087325371 0.015162656 -185.48822 0 1799300 -185.48822 -185.48822 0.0030215391 0.0017514772 0.0026278361 0.0046853039 -185.48822 0 1799315 -185.48822 -185.48822 -7.1051344e-05 0.00096942457 0.00061477981 -0.0017973584 -185.48822 0 Loop time of 4.72323 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.488121767 -185.488218749 -185.488218749 Force two-norm initial, final = 0.125648 1.2222e-05 Force max component initial, final = 0.110162 7.49576e-06 Final line search alpha, max atom move = 1 7.49576e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1729 | 4.1729 | 4.1729 | 0.0 | 88.35 Neigh | 0.096109 | 0.096109 | 0.096109 | 0.0 | 2.03 Comm | 0.14344 | 0.14344 | 0.14344 | 0.0 | 3.04 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.02 Other | | 0.3099 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799315 -185.48474 -185.48474 0.97468829 -7.8730488 2.4874569 8.3096568 -185.48474 0 1799400 -185.48476 -185.48476 0.044533854 -0.036434033 0.02542044 0.14461515 -185.48476 0 1799500 -185.48476 -185.48476 -0.1274527 -0.07805159 -0.13169342 -0.1726131 -185.48476 0 1799600 -185.48476 -185.48476 -0.019506648 -0.028732431 -0.042351526 0.012564013 -185.48476 0 1799700 -185.48476 -185.48476 -0.0012636817 0.0025084154 -0.0049675264 -0.0013319341 -185.48476 0 1799800 -185.48476 -185.48476 0.0013126691 0.0013065607 0.0013568225 0.0012746242 -185.48476 0 1799900 -185.48476 -185.48476 0.00021608416 -0.0015387977 0.0038055702 -0.00161852 -185.48476 0 1800000 -185.48476 -185.48476 4.9665127e-05 7.1685417e-05 1.2797992e-05 6.4511971e-05 -185.48476 0 1800100 -185.48476 -185.48476 1.5700468e-05 4.0163206e-05 2.5184621e-05 -1.8246422e-05 -185.48476 0 1800200 -185.48476 -185.48476 6.3852075e-08 -7.9802756e-07 5.2652366e-07 4.6306013e-07 -185.48476 0 1800300 -185.48476 -185.48476 1.0389013e-09 1.5759595e-09 -8.1787826e-10 2.3586226e-09 -185.48476 0 1800400 -185.48476 -185.48476 -1.2756391e-10 3.9407845e-10 -6.1238596e-10 -1.6438422e-10 -185.48476 0 1800408 -185.48476 -185.48476 4.6922736e-10 2.9405641e-10 1.5965725e-09 -4.8294683e-10 -185.48476 0 Loop time of 13.663 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.484739687 -185.484763209 -185.484763209 Force two-norm initial, final = 0.0494681 7.7021e-12 Force max component initial, final = 0.0346581 6.65898e-12 Final line search alpha, max atom move = 1 6.65898e-12 Iterations, force evaluations = 1093 2185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.394 | 12.394 | 12.394 | 0.0 | 90.71 Neigh | 0.13158 | 0.13158 | 0.13158 | 0.0 | 0.96 Comm | 0.22707 | 0.22707 | 0.22707 | 0.0 | 1.66 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.002248 | 0.002248 | 0.002248 | 0.0 | 0.02 Other | | 0.9076 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1800408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800408 -185.48857 -185.48857 -5.4514052 -1.4097342 -6.1249244 -8.819557 -185.48857 0 1800500 -185.48858 -185.48858 -0.068377949 -0.091386188 -0.20294986 0.089202202 -185.48858 0 1800600 -185.48858 -185.48858 -0.0056179927 -0.0057477299 -0.0071722761 -0.0039339721 -185.48858 0 1800700 -185.48858 -185.48858 0.0020255839 0.0017540139 0.0011424307 0.0031803072 -185.48858 0 1800800 -185.48858 -185.48858 0.00023226184 0.00057048313 0.00062613707 -0.00049983468 -185.48858 0 1800900 -185.48858 -185.48858 7.2233827e-05 9.870096e-05 4.3737292e-05 7.426323e-05 -185.48858 0 1800910 -185.48858 -185.48858 -1.6372156e-07 6.9753457e-07 -5.7696646e-07 -6.117328e-07 -185.48858 0 Loop time of 6.29046 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.488570508 -185.488582321 -185.488582321 Force two-norm initial, final = 0.0455892 2.70465e-08 Force max component initial, final = 0.0367851 5.60489e-09 Final line search alpha, max atom move = 0.5 2.80244e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7599 | 5.7599 | 5.7599 | 0.0 | 91.57 Neigh | 0.02796 | 0.02796 | 0.02796 | 0.0 | 0.44 Comm | 0.066375 | 0.066375 | 0.066375 | 0.0 | 1.06 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.02 Other | | 0.435 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1800910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800910 -185.49988 -185.49988 -8.0444218 7.8505444 -13.105646 -18.878163 -185.49988 0 1801000 -185.49995 -185.49995 -1.3336842 -1.8074806 -2.7464759 0.55290391 -185.49995 0 1801100 -185.49995 -185.49995 -0.030110633 -0.14499021 0.26960098 -0.21494267 -185.49995 0 1801200 -185.49995 -185.49995 -0.0027390413 -0.0027349588 -0.0076359819 0.0021538167 -185.49995 0 1801265 -185.49995 -185.49995 -1.3374002e-07 4.5028782e-05 -5.5803656e-05 1.0373654e-05 -185.49995 0 Loop time of 4.7456 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.499884696 -185.499953565 -185.499953565 Force two-norm initial, final = 0.102573 2.18741e-06 Force max component initial, final = 0.0787345 5.13062e-07 Final line search alpha, max atom move = 0.5 2.56531e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1708 | 4.1708 | 4.1708 | 0.0 | 87.89 Neigh | 0.067799 | 0.067799 | 0.067799 | 0.0 | 1.43 Comm | 0.16437 | 0.16437 | 0.16437 | 0.0 | 3.46 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.02 Other | | 0.3417 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801265 -185.51767 -185.51767 -10.210064 32.458367 -20.495023 -42.593537 -185.51767 0 1801300 -185.51786 -185.51786 -5.1218033 -8.1136493 -5.6446227 -1.607138 -185.51786 0 1801400 -185.51789 -185.51789 0.033513915 0.38214895 1.1609582 -1.4425654 -185.51789 0 1801500 -185.5179 -185.5179 0.19784723 0.30683555 0.44206965 -0.15536351 -185.5179 0 1801600 -185.5179 -185.5179 0.084927668 0.31060693 0.061673973 -0.1174979 -185.5179 0 1801700 -185.5179 -185.5179 -0.21993204 -0.38823577 -0.21498969 -0.056570665 -185.5179 0 1801800 -185.5179 -185.5179 -0.047614167 -0.026830828 -0.082540668 -0.033471006 -185.5179 0 1801900 -185.5179 -185.5179 0.0011706113 -0.028026509 0.042763388 -0.011225046 -185.5179 0 1802000 -185.5179 -185.5179 0.0070467881 0.025758535 -0.017402677 0.012784507 -185.5179 0 1802100 -185.5179 -185.5179 0.0074361935 -0.001014812 0.0141637 0.0091596921 -185.5179 0 1802200 -185.5179 -185.5179 0.0025325062 -0.0060915828 0.012532839 0.0011562621 -185.5179 0 1802300 -185.5179 -185.5179 0.00038384116 0.00062612383 0.00027014398 0.00025525567 -185.5179 0 1802344 -185.5179 -185.5179 1.3096948e-07 -4.1865385e-06 1.3481342e-06 3.2313128e-06 -185.5179 0 Loop time of 13.8997 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.517667836 -185.517897157 -185.517897157 Force two-norm initial, final = 0.240433 2.39832e-07 Force max component initial, final = 0.177631 6.7883e-08 Final line search alpha, max atom move = 0.5 3.39415e-08 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.327 | 12.327 | 12.327 | 0.0 | 88.68 Neigh | 0.4566 | 0.4566 | 0.4566 | 0.0 | 3.28 Comm | 0.33297 | 0.33297 | 0.33297 | 0.0 | 2.40 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0022674 | 0.0022674 | 0.0022674 | 0.0 | 0.02 Other | | 0.7808 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 92 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 : 1802344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802344 -185.54117 -185.54117 1.9583234 45.347674 -28.647173 -10.825531 -185.54117 0 1802400 -185.54135 -185.54135 0.10857741 -0.13676313 0.22549135 0.23700402 -185.54135 0 1802500 -185.54135 -185.54135 -0.037282212 -0.0048312788 -0.12833908 0.021323723 -185.54135 0 1802600 -185.54135 -185.54135 0.042574936 0.017767639 0.026068837 0.083888333 -185.54135 0 1802700 -185.54135 -185.54135 -0.010973993 -0.09688778 -0.16084592 0.22481172 -185.54135 0 1802800 -185.54135 -185.54135 0.022130553 0.022747618 0.026034937 0.017609105 -185.54135 0 1802900 -185.54135 -185.54135 0.0074048144 -0.0012738146 0.0039511172 0.01953714 -185.54135 0 1803000 -185.54135 -185.54135 0.00041300835 -0.00032958074 0.00044947015 0.0011191356 -185.54135 0 1803100 -185.54135 -185.54135 -0.00012730073 -0.00051963563 0.00094865439 -0.00081092095 -185.54135 0 1803200 -185.54135 -185.54135 -9.4723527e-06 -1.1858082e-05 -1.3399598e-05 -3.1593784e-06 -185.54135 0 1803300 -185.54135 -185.54135 -4.5467284e-09 -3.4717172e-07 -5.0162096e-08 3.8369363e-07 -185.54135 0 1803400 -185.54135 -185.54135 1.0733855e-09 -2.3167572e-09 6.5483235e-09 -1.0114099e-09 -185.54135 0 1803412 -185.54135 -185.54135 -1.0369218e-08 -1.2821497e-08 -5.4494743e-09 -1.2836682e-08 -185.54135 0 Loop time of 13.5043 on 1 procs for 1068 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 = -185.541165493 -185.541353087 -185.541353087 Force two-norm initial, final = 0.230041 1.06373e-10 Force max component initial, final = 0.189099 5.35319e-11 Final line search alpha, max atom move = 1 5.35319e-11 Iterations, force evaluations = 1068 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.983 | 11.983 | 11.983 | 0.0 | 88.73 Neigh | 0.13623 | 0.13623 | 0.13623 | 0.0 | 1.01 Comm | 0.43572 | 0.43572 | 0.43572 | 0.0 | 3.23 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.022666 | 0.022666 | 0.022666 | 0.0 | 0.17 Other | | 0.9263 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 1803412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803412 -185.56745 -185.56745 -9.2050371 50.150184 -34.612622 -43.152674 -185.56745 0 1803500 -185.5678 -185.5678 2.1323905 3.6655307 2.987643 -0.25600216 -185.5678 0 1803600 -185.56781 -185.56781 -0.066939057 -0.061100953 -0.19633397 0.056617754 -185.56781 0 1803700 -185.56781 -185.56781 0.032225513 0.012402821 0.084882452 -0.00060873505 -185.56781 0 1803800 -185.56781 -185.56781 0.042524088 0.014227339 0.060024385 0.053320539 -185.56781 0 1803900 -185.56781 -185.56781 -0.0070683386 -0.03196362 0.00049733255 0.010261271 -185.56781 0 1804000 -185.56781 -185.56781 0.00024027587 0.002723492 -0.0013541808 -0.00064848368 -185.56781 0 1804063 -185.56781 -185.56781 0.00019535886 0.0001939389 -6.8844704e-05 0.00046098239 -185.56781 0 Loop time of 8.72795 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 = -185.567446074 -185.567811014 -185.567811014 Force two-norm initial, final = 0.31329 2.11146e-06 Force max component initial, final = 0.209128 1.92249e-06 Final line search alpha, max atom move = 1 1.92249e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2476 | 7.2476 | 7.2476 | 0.0 | 83.04 Neigh | 0.6815 | 0.6815 | 0.6815 | 0.0 | 7.81 Comm | 0.30979 | 0.30979 | 0.30979 | 0.0 | 3.55 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.02 Other | | 0.4875 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 124 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 : 1804063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804063 -185.59328 -185.59328 -2.7025016 60.4707 -39.907716 -28.670489 -185.59328 0 1804100 -185.59359 -185.59359 -0.19333681 -1.6146254 -0.89649401 1.931109 -185.59359 0 1804200 -185.5936 -185.5936 -0.12507391 -0.12158416 0.52714422 -0.78078179 -185.5936 0 1804300 -185.5936 -185.5936 -0.060589483 0.061143753 0.14805578 -0.39096799 -185.5936 0 1804400 -185.5936 -185.5936 0.03035582 0.011438074 0.01962315 0.060006235 -185.5936 0 1804500 -185.5936 -185.5936 0.003913869 -0.017338703 0.040902416 -0.011822106 -185.5936 0 1804600 -185.5936 -185.5936 0.0007984103 0.0014616218 0.00068506983 0.00024853932 -185.5936 0 1804700 -185.5936 -185.5936 1.2681204e-05 1.710536e-05 6.6658962e-05 -4.5720709e-05 -185.5936 0 1804800 -185.5936 -185.5936 1.1522648e-07 7.3761383e-06 1.8652218e-05 -2.5682677e-05 -185.5936 0 1804851 -185.5936 -185.5936 -9.6633535e-11 1.0383394e-09 -8.4970922e-10 -4.7853079e-10 -185.5936 0 Loop time of 10.2066 on 1 procs for 788 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 = -185.593284168 -185.593604482 -185.593604482 Force two-norm initial, final = 0.326598 3.32747e-11 Force max component initial, final = 0.252145 9.81863e-12 Final line search alpha, max atom move = 1 9.81863e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7529 | 8.7529 | 8.7529 | 0.0 | 85.76 Neigh | 0.38909 | 0.38909 | 0.38909 | 0.0 | 3.81 Comm | 0.27677 | 0.27677 | 0.27677 | 0.0 | 2.71 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.02 Other | | 0.7859 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804851 -185.61537 -185.61537 -7.4446426 58.956815 -44.631886 -36.658857 -185.61537 0 1804900 -185.61567 -185.61567 2.7164397 1.5959769 5.0112469 1.5420953 -185.61567 0 1805000 -185.61568 -185.61568 -0.38703198 -0.11531204 -0.511082 -0.5347019 -185.61568 0 1805100 -185.61568 -185.61568 -0.16576161 -0.37565186 -0.14725435 0.025621377 -185.61568 0 1805200 -185.61568 -185.61568 0.14488364 0.13003024 0.16180802 0.14281265 -185.61568 0 1805300 -185.61568 -185.61568 0.0023790969 -0.00022135331 0.0070928095 0.00026583461 -185.61568 0 1805400 -185.61568 -185.61568 0.013987415 0.02001553 0.0067622846 0.01518443 -185.61568 0 1805500 -185.61568 -185.61568 0.00056774641 -0.0018916856 0.0017233455 0.0018715793 -185.61568 0 1805546 -185.61568 -185.61568 0.0012235396 0.00043163847 0.0021860445 0.0010529359 -185.61568 0 Loop time of 8.95223 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 = -185.61537022 -185.615680015 -185.615680015 Force two-norm initial, final = 0.34541 1.03694e-05 Force max component initial, final = 0.245826 9.11689e-06 Final line search alpha, max atom move = 1 9.11689e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0167 | 8.0167 | 8.0167 | 0.0 | 89.55 Neigh | 0.26763 | 0.26763 | 0.26763 | 0.0 | 2.99 Comm | 0.16557 | 0.16557 | 0.16557 | 0.0 | 1.85 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.02 Other | | 0.5006 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 1805546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805546 -185.62993 -185.62993 -4.7487688 57.521068 -47.519345 -24.24803 -185.62993 0 1805600 -185.6301 -185.6301 -0.1610793 -0.99754897 0.63729854 -0.12298747 -185.6301 0 1805700 -185.63011 -185.63011 0.14064696 0.11796752 0.32765275 -0.023679391 -185.63011 0 1805800 -185.63011 -185.63011 -0.055830132 -0.058695363 -0.09159901 -0.017196022 -185.63011 0 1805900 -185.63011 -185.63011 0.0044190184 0.006124768 0.0020287593 0.005103528 -185.63011 0 1806000 -185.63011 -185.63011 0.000256096 -0.0011709774 0.00083560424 0.0011036612 -185.63011 0 1806072 -185.63011 -185.63011 2.476357e-05 -0.00011444067 9.8659147e-06 0.00017886547 -185.63011 0 Loop time of 6.81872 on 1 procs for 526 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 = -185.629925244 -185.63010947 -185.63010947 Force two-norm initial, final = 0.32771 1.71776e-06 Force max component initial, final = 0.239824 7.45793e-07 Final line search alpha, max atom move = 1 7.45793e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9109 | 5.9109 | 5.9109 | 0.0 | 86.69 Neigh | 0.30221 | 0.30221 | 0.30221 | 0.0 | 4.43 Comm | 0.17305 | 0.17305 | 0.17305 | 0.0 | 2.54 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.31 Other | | 0.4109 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806072 -185.63332 -185.63332 -0.9346807 51.711642 -48.612054 -5.9036293 -185.63332 0 1806100 -185.6334 -185.6334 -0.40509658 -0.197591 -0.3123553 -0.70534346 -185.6334 0 1806200 -185.6334 -185.6334 0.039999056 0.17856354 -0.082410597 0.023844231 -185.6334 0 1806300 -185.6334 -185.6334 0.014183088 0.0069215468 0.030928417 0.0046992995 -185.6334 0 1806400 -185.6334 -185.6334 0.026638002 0.045814155 0.024330362 0.0097694887 -185.6334 0 1806500 -185.6334 -185.6334 -0.00015033452 9.2768462e-05 -0.00026985324 -0.00027391878 -185.6334 0 1806507 -185.6334 -185.6334 1.3902493e-05 -3.4363697e-05 3.2010383e-05 4.4060793e-05 -185.6334 0 Loop time of 5.54275 on 1 procs for 435 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.633323518 -185.633404899 -185.633404899 Force two-norm initial, final = 0.297004 1.39367e-06 Force max component initial, final = 0.215593 3.26799e-07 Final line search alpha, max atom move = 0.5 1.63399e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0207 | 5.0207 | 5.0207 | 0.0 | 90.58 Neigh | 0.035533 | 0.035533 | 0.035533 | 0.0 | 0.64 Comm | 0.039605 | 0.039605 | 0.039605 | 0.0 | 0.71 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.02 Other | | 0.4458 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806507 -185.62267 -185.62267 -2.2967719 39.144482 -49.706391 3.6715934 -185.62267 0 1806600 -185.62275 -185.62275 -0.0049077016 -0.26044548 0.19312015 0.052602234 -185.62275 0 1806700 -185.62275 -185.62275 0.11830842 0.23289426 0.14265244 -0.020621461 -185.62275 0 1806800 -185.62275 -185.62275 0.093167396 0.09212328 0.086166074 0.10121283 -185.62275 0 1806900 -185.62275 -185.62275 -0.029367315 -0.070182912 -0.066248994 0.04832996 -185.62275 0 1807000 -185.62275 -185.62275 -0.036600961 -0.078683082 0.00028316219 -0.031402963 -185.62275 0 1807100 -185.62275 -185.62275 -0.01991262 -0.012240115 -0.0092302118 -0.038267531 -185.62275 0 1807200 -185.62275 -185.62275 -0.0062913525 -0.023589012 0.028078001 -0.023363046 -185.62275 0 1807300 -185.62275 -185.62275 -0.015031908 -0.018548578 -0.02963158 0.0030844334 -185.62275 0 1807400 -185.62275 -185.62275 -0.0049123809 -0.0063797573 -0.0043967075 -0.0039606778 -185.62275 0 1807500 -185.62275 -185.62275 3.0721052e-05 0.00011699828 -0.00016928009 0.00014444496 -185.62275 0 1807514 -185.62275 -185.62275 9.1035741e-06 1.3829031e-05 9.5760284e-06 3.9056631e-06 -185.62275 0 Loop time of 12.6044 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.622667076 -185.622753379 -185.622753379 Force two-norm initial, final = 0.264582 7.55605e-08 Force max component initial, final = 0.207232 5.76386e-08 Final line search alpha, max atom move = 1 5.76386e-08 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.429 | 11.429 | 11.429 | 0.0 | 90.67 Neigh | 0.031425 | 0.031425 | 0.031425 | 0.0 | 0.25 Comm | 0.22272 | 0.22272 | 0.22272 | 0.0 | 1.77 Output | 0.020766 | 0.020766 | 0.020766 | 0.0 | 0.16 Modify | 0.022384 | 0.022384 | 0.022384 | 0.0 | 0.18 Other | | 0.8785 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807514 -185.59646 -185.59646 8.9377668 28.41824 -45.308921 43.703982 -185.59646 0 1807600 -185.59683 -185.59683 0.11248767 0.59057652 -0.056117528 -0.19699599 -185.59683 0 1807700 -185.59684 -185.59684 0.42607329 0.52880031 0.47085265 0.27856691 -185.59684 0 1807800 -185.59684 -185.59684 0.015192901 0.20517315 0.12665053 -0.28624498 -185.59684 0 1807900 -185.59684 -185.59684 -0.020060526 -0.051609415 0.24407282 -0.25264498 -185.59684 0 1808000 -185.59684 -185.59684 0.001655669 0.0037143506 0.0020029599 -0.00075030357 -185.59684 0 1808100 -185.59684 -185.59684 0.00038947396 0.00069866213 0.00025648529 0.00021327446 -185.59684 0 1808166 -185.59684 -185.59684 0.0010768976 0.0015090882 -0.00059094118 0.0023125456 -185.59684 0 Loop time of 8.57764 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.596460421 -185.596839347 -185.596839347 Force two-norm initial, final = 0.290246 1.18151e-05 Force max component initial, final = 0.188894 9.64006e-06 Final line search alpha, max atom move = 1 9.64006e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2734 | 7.2734 | 7.2734 | 0.0 | 84.80 Neigh | 0.42654 | 0.42654 | 0.42654 | 0.0 | 4.97 Comm | 0.23008 | 0.23008 | 0.23008 | 0.0 | 2.68 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.02 Other | | 0.6459 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808166 -185.55455 -185.55455 8.2301934 10.27437 -42.994299 57.410509 -185.55455 0 1808200 -185.55529 -185.55529 5.1415121 7.8157999 3.9647566 3.6439798 -185.55529 0 1808300 -185.55538 -185.55538 0.42697896 0.45283072 0.46306883 0.36503734 -185.55538 0 1808400 -185.55538 -185.55538 0.038246316 0.33649471 0.11634433 -0.3381001 -185.55538 0 1808500 -185.55538 -185.55538 -0.29989965 -0.45481921 -0.3710241 -0.073855648 -185.55538 0 1808600 -185.55538 -185.55538 0.0011934361 -0.0063011184 0.0020939253 0.0077875012 -185.55538 0 1808700 -185.55538 -185.55538 -0.0019887511 -0.013586334 -0.0052411748 0.012861256 -185.55538 0 1808800 -185.55538 -185.55538 0.0074518588 0.016803471 0.011351305 -0.0057992002 -185.55538 0 1808872 -185.55538 -185.55538 -8.0145506e-08 9.1925189e-05 -9.2977783e-05 8.121579e-07 -185.55538 0 Loop time of 9.36552 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.554553736 -185.555384834 -185.555384834 Force two-norm initial, final = 0.307511 2.17343e-06 Force max component initial, final = 0.239364 4.6051e-07 Final line search alpha, max atom move = 0.5 2.30255e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9596 | 7.9596 | 7.9596 | 0.0 | 84.99 Neigh | 0.52433 | 0.52433 | 0.52433 | 0.0 | 5.60 Comm | 0.29583 | 0.29583 | 0.29583 | 0.0 | 3.16 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.017788 | 0.017788 | 0.017788 | 0.0 | 0.19 Other | | 0.5677 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 1808872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808872 -185.49881 -185.49881 15.072648 -2.0927948 -35.861842 83.172582 -185.49881 0 1808900 -185.50012 -185.50012 -13.076605 -12.307297 -9.6259602 -17.296559 -185.50012 0 1809000 -185.50022 -185.50022 -2.6833839 -2.8819556 -4.085538 -1.0826583 -185.50022 0 1809100 -185.50025 -185.50025 0.16165214 0.030669825 -0.01361764 0.46790422 -185.50025 0 1809200 -185.50026 -185.50026 -0.13944698 0.0021865487 -0.31148594 -0.10904155 -185.50026 0 1809300 -185.50026 -185.50026 0.029789214 0.061916743 0.023393124 0.0040577744 -185.50026 0 1809400 -185.50026 -185.50026 0.01510904 0.012870507 0.016887566 0.015569047 -185.50026 0 1809500 -185.50026 -185.50026 0.0030180579 0.016131246 0.0034590925 -0.010536165 -185.50026 0 1809600 -185.50026 -185.50026 -0.0027448805 -0.018263625 0.022370402 -0.012341418 -185.50026 0 1809700 -185.50026 -185.50026 0.0011144909 0.00091477028 0.0011552855 0.0012734169 -185.50026 0 1809800 -185.50026 -185.50026 8.032329e-08 2.724335e-08 1.6415572e-07 4.9570797e-08 -185.50026 0 1809900 -185.50026 -185.50026 1.7985515e-09 3.212475e-10 3.5755418e-09 1.4988651e-09 -185.50026 0 1809948 -185.50026 -185.50026 6.6561603e-10 2.2940989e-09 -1.8698108e-09 1.57256e-09 -185.50026 0 Loop time of 14.6942 on 1 procs for 1076 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.498811723 -185.500256653 -185.500256653 Force two-norm initial, final = 0.385765 1.5888e-11 Force max component initial, final = 0.346818 9.56776e-12 Final line search alpha, max atom move = 1 9.56776e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.927 | 11.927 | 11.927 | 0.0 | 81.17 Neigh | 1.2074 | 1.2074 | 1.2074 | 0.0 | 8.22 Comm | 0.36506 | 0.36506 | 0.36506 | 0.0 | 2.48 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.022588 | 0.022588 | 0.022588 | 0.0 | 0.15 Other | | 1.172 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 264 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809948 -185.43227 -185.43227 25.055752 -14.851483 -28.487771 118.50651 -185.43227 0 1810000 -185.43434 -185.43434 -6.1762873 -7.2606391 -7.1675327 -4.1006901 -185.43434 0 1810100 -185.43446 -185.43446 -3.2321345 -2.1266744 -1.5232755 -6.0464536 -185.43446 0 1810200 -185.43453 -185.43453 -1.8706166 0.27336738 -0.41680431 -5.4684129 -185.43453 0 1810300 -185.43455 -185.43455 0.13251187 0.073965211 0.17492104 0.14864936 -185.43455 0 1810400 -185.43455 -185.43455 0.19896674 0.11292366 0.27093435 0.21304221 -185.43455 0 1810500 -185.43455 -185.43455 0.024471985 0.025126176 0.049388354 -0.0010985749 -185.43455 0 1810600 -185.43455 -185.43455 -0.005540399 -0.00060210596 -0.01161461 -0.0044044816 -185.43455 0 1810700 -185.43455 -185.43455 0.00021826933 0.0045737733 -0.00067728008 -0.0032416852 -185.43455 0 1810771 -185.43455 -185.43455 -9.5445318e-05 0.00028132172 0.00019997898 -0.00076763665 -185.43455 0 Loop time of 12.1746 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.432273669 -185.434554254 -185.434554254 Force two-norm initial, final = 0.520921 3.51495e-06 Force max component initial, final = 0.494223 3.20065e-06 Final line search alpha, max atom move = 1 3.20065e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2296 | 9.2296 | 9.2296 | 0.0 | 75.81 Neigh | 1.7992 | 1.7992 | 1.7992 | 0.0 | 14.78 Comm | 0.38144 | 0.38144 | 0.38144 | 0.0 | 3.13 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0017073 | 0.0017073 | 0.0017073 | 0.0 | 0.01 Other | | 0.7622 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 394 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810771 -185.35923 -185.35923 27.694796 -30.919882 -27.442836 141.44711 -185.35923 0 1810800 -185.36186 -185.36186 0.81106939 1.6893997 -1.6392034 2.3830118 -185.36186 0 1810900 -185.36207 -185.36207 -4.2464037 -3.3472492 -2.6860308 -6.705931 -185.36207 0 1811000 -185.36211 -185.36211 -1.1741337 0.037711391 -0.046891905 -3.5132205 -185.36211 0 1811100 -185.36212 -185.36212 -0.5693067 -0.19084573 -0.16866807 -1.3484063 -185.36212 0 1811200 -185.36212 -185.36212 0.1019458 0.08071123 0.15117592 0.073950245 -185.36212 0 1811300 -185.36212 -185.36212 0.033412278 0.034963056 0.035513817 0.02975996 -185.36212 0 1811400 -185.36212 -185.36212 0.034732966 -0.01068249 0.023439189 0.091442201 -185.36212 0 1811500 -185.36212 -185.36212 0.01154384 -0.016598946 0.07026724 -0.019036774 -185.36212 0 1811600 -185.36212 -185.36212 -0.00010408952 -0.00029807778 -0.00041447921 0.00040028845 -185.36212 0 1811700 -185.36212 -185.36212 -1.0072686e-05 7.2580785e-05 3.0406901e-05 -0.00013320574 -185.36212 0 1811800 -185.36212 -185.36212 8.6412219e-06 5.9444396e-07 1.0654841e-06 2.4263738e-05 -185.36212 0 1811900 -185.36212 -185.36212 -7.0457325e-09 6.8070157e-09 -2.3656433e-08 -4.2877796e-09 -185.36212 0 1811902 -185.36212 -185.36212 -9.6676391e-09 -1.0017395e-08 -9.7273824e-09 -9.25814e-09 -185.36212 0 Loop time of 15.9966 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 = -185.35923324 -185.362119523 -185.362119523 Force two-norm initial, final = 0.623972 1.47296e-10 Force max component initial, final = 0.590039 4.18067e-11 Final line search alpha, max atom move = 1 4.18067e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.781 | 12.781 | 12.781 | 0.0 | 79.90 Neigh | 1.7196 | 1.7196 | 1.7196 | 0.0 | 10.75 Comm | 0.52309 | 0.52309 | 0.52309 | 0.0 | 3.27 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0024407 | 0.0024407 | 0.0024407 | 0.0 | 0.02 Other | | 0.9701 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 390 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811902 -185.28385 -185.28385 36.965144 -29.370507 -18.341717 158.60766 -185.28385 0 1812000 -185.28701 -185.28701 -0.35800951 -2.870772 -2.8296332 4.6263767 -185.28701 0 1812100 -185.28709 -185.28709 -2.3458449 -3.717228 -4.7895564 1.4692498 -185.28709 0 1812200 -185.28717 -185.28717 -1.4969496 -3.1728854 -2.420848 1.1028844 -185.28717 0 1812300 -185.28718 -185.28718 -0.024486809 -0.28857016 -0.043771282 0.25888102 -185.28718 0 1812400 -185.28718 -185.28718 -0.030660806 0.0072367398 0.069955759 -0.16917492 -185.28718 0 1812500 -185.28718 -185.28718 -0.12294419 -0.094751639 -0.089384669 -0.18469627 -185.28718 0 1812600 -185.28718 -185.28718 -0.08372653 -0.027649553 -0.10358993 -0.1199401 -185.28718 0 1812700 -185.28718 -185.28718 -0.0035491388 0.042411083 -0.03829434 -0.01476416 -185.28718 0 1812800 -185.28718 -185.28718 -0.0042677144 0.0013576941 -0.0048182481 -0.0093425892 -185.28718 0 1812900 -185.28718 -185.28718 0.0052748886 -0.024349156 0.03060118 0.0095726417 -185.28718 0 1813000 -185.28718 -185.28718 0.00026461669 0.0024647991 0.0016749629 -0.003345912 -185.28718 0 1813100 -185.28718 -185.28718 -6.9671543e-07 -1.127738e-07 -4.2184787e-06 2.2411062e-06 -185.28718 0 1813200 -185.28718 -185.28718 -4.8398733e-07 -2.9358579e-07 -5.2297384e-07 -6.3540238e-07 -185.28718 0 1813300 -185.28718 -185.28718 -2.4967632e-08 -7.2729355e-08 7.5476535e-08 -7.7650076e-08 -185.28718 0 1813400 -185.28718 -185.28718 -5.6373079e-10 -6.1257761e-09 -9.2553708e-09 1.3689955e-08 -185.28718 0 1813500 -185.28718 -185.28718 4.3419967e-10 -5.0791042e-10 1.6668315e-09 1.4367794e-10 -185.28718 0 1813558 -185.28718 -185.28718 1.2897121e-09 2.6996464e-09 3.3800607e-10 8.3148385e-10 -185.28718 0 Loop time of 23.0042 on 1 procs for 1656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.283853616 -185.287178627 -185.287178627 Force two-norm initial, final = 0.686803 1.19592e-11 Force max component initial, final = 0.661795 1.12706e-11 Final line search alpha, max atom move = 1 1.12706e-11 Iterations, force evaluations = 1656 3311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.926 | 18.926 | 18.926 | 0.0 | 82.27 Neigh | 2.3938 | 2.3938 | 2.3938 | 0.0 | 10.41 Comm | 0.46656 | 0.46656 | 0.46656 | 0.0 | 2.03 Output | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.00 Modify | 0.0034499 | 0.0034499 | 0.0034499 | 0.0 | 0.01 Other | | 1.213 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 496 Dangerous builds = 399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813558 -185.2102 -185.2102 32.609042 -35.383832 -12.188652 145.39961 -185.2102 0 1813600 -185.21302 -185.21302 1.4185917 5.1922136 0.15019894 -1.0866374 -185.21302 0 1813700 -185.21323 -185.21323 0.066767208 2.3779348 3.0213923 -5.1990254 -185.21323 0 1813800 -185.21329 -185.21329 1.9135281 1.3016174 0.47285828 3.9661087 -185.21329 0 1813900 -185.2133 -185.2133 0.59434023 0.26827563 0.433379 1.0813661 -185.2133 0 1814000 -185.21331 -185.21331 0.21268537 0.41728653 0.10658047 0.1141891 -185.21331 0 1814100 -185.21331 -185.21331 -0.084626449 -0.093477256 -0.14192734 -0.018474751 -185.21331 0 1814200 -185.21331 -185.21331 0.030499753 0.065011304 0.027637461 -0.0011495066 -185.21331 0 1814300 -185.21331 -185.21331 -0.19467381 -0.097385244 -0.29962119 -0.18701498 -185.21331 0 1814400 -185.21331 -185.21331 -0.00065246985 -0.00022584093 -0.00079286131 -0.00093870731 -185.21331 0 1814500 -185.21331 -185.21331 -0.00013925221 0.00083822335 -0.00056750913 -0.00068847085 -185.21331 0 1814600 -185.21331 -185.21331 -2.3837386e-06 1.2662593e-05 -7.611346e-06 -1.2202463e-05 -185.21331 0 1814651 -185.21331 -185.21331 2.1632579e-06 1.9095848e-06 1.9011677e-06 2.6790212e-06 -185.21331 0 Loop time of 15.4747 on 1 procs for 1093 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.21019881 -185.213305931 -185.213305931 Force two-norm initial, final = 0.636543 2.38206e-08 Force max component initial, final = 0.606894 1.11802e-08 Final line search alpha, max atom move = 1 1.11802e-08 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.254 | 12.254 | 12.254 | 0.0 | 79.19 Neigh | 1.5983 | 1.5983 | 1.5983 | 0.0 | 10.33 Comm | 0.63926 | 0.63926 | 0.63926 | 0.0 | 4.13 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.02268 | 0.02268 | 0.02268 | 0.0 | 0.15 Other | | 0.9602 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 388 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814651 -185.1408 -185.1408 29.216219 -40.648763 -10.348136 138.64556 -185.1408 0 1814700 -185.14335 -185.14335 6.1542474 -8.9086157 10.63016 16.741198 -185.14335 0 1814800 -185.14349 -185.14349 0.15751566 0.27851815 0.12415128 0.069877548 -185.14349 0 1814900 -185.14349 -185.14349 -0.060572551 0.099012374 -0.064515022 -0.216215 -185.14349 0 1815000 -185.14349 -185.14349 0.24017306 0.20564976 0.2864426 0.22842682 -185.14349 0 1815100 -185.1435 -185.1435 0.078841869 0.047916823 0.080203216 0.10840557 -185.1435 0 1815200 -185.1435 -185.1435 0.059129854 0.05590525 0.05131097 0.070173341 -185.1435 0 1815300 -185.1435 -185.1435 0.027203021 0.035753162 0.015418308 0.030437592 -185.1435 0 1815400 -185.1435 -185.1435 -0.0013096035 -0.017544721 -0.0023229665 0.015938877 -185.1435 0 1815500 -185.1435 -185.1435 0.0035632183 0.0064596939 0.0018746663 0.0023552948 -185.1435 0 1815600 -185.1435 -185.1435 0.0040820981 0.0049415813 0.0048875101 0.0024172029 -185.1435 0 1815700 -185.1435 -185.1435 0.00026804069 0.00043821787 -4.9668522e-05 0.00041557273 -185.1435 0 1815800 -185.1435 -185.1435 0.0038814419 0.0096256912 0.0060418135 -0.0040231791 -185.1435 0 1815900 -185.1435 -185.1435 -0.00033118323 8.2358338e-05 -0.00013666094 -0.0009392471 -185.1435 0 1816000 -185.1435 -185.1435 -0.00051929995 -0.0006288038 -0.00092121113 -7.884908e-06 -185.1435 0 1816045 -185.1435 -185.1435 -0.00020859888 -0.0002743937 -0.00021716811 -0.00013423483 -185.1435 0 Loop time of 17.8957 on 1 procs for 1394 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.140798617 -185.143495548 -185.143495548 Force two-norm initial, final = 0.613965 1.67434e-06 Force max component initial, final = 0.578917 1.14634e-06 Final line search alpha, max atom move = 1 1.14634e-06 Iterations, force evaluations = 1394 2787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.834 | 15.834 | 15.834 | 0.0 | 88.48 Neigh | 0.46914 | 0.46914 | 0.46914 | 0.0 | 2.62 Comm | 0.44449 | 0.44449 | 0.44449 | 0.0 | 2.48 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.023275 | 0.023275 | 0.023275 | 0.0 | 0.13 Other | | 1.124 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 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 : 1816045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816045 -185.07786 -185.07786 26.981815 -45.597256 -6.10104 132.64374 -185.07786 0 1816100 -185.08001 -185.08001 -0.62458421 -3.9855273 -5.9800434 8.0918181 -185.08001 0 1816200 -185.08009 -185.08009 -10.372333 -9.0409839 -11.472662 -10.603352 -185.08009 0 1816300 -185.08016 -185.08016 0.52212864 0.68273058 1.0591775 -0.17552218 -185.08016 0 1816400 -185.08017 -185.08017 0.055370082 0.060311739 0.039789851 0.066008655 -185.08017 0 1816500 -185.08017 -185.08017 -0.040478681 -0.034531114 -0.028864388 -0.058040541 -185.08017 0 1816600 -185.08017 -185.08017 -0.0039841488 -0.0083827816 -0.01240652 0.0088368555 -185.08017 0 1816700 -185.08017 -185.08017 -0.00019278293 -6.3203196e-06 -0.00016973488 -0.00040229358 -185.08017 0 1816761 -185.08017 -185.08017 -0.00016769933 -0.00018425653 -0.00014882575 -0.0001700157 -185.08017 0 Loop time of 10.3804 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.077863991 -185.080170956 -185.080170956 Force two-norm initial, final = 0.594344 1.80701e-06 Force max component initial, final = 0.55403 7.7e-07 Final line search alpha, max atom move = 1 7.7e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8876 | 7.8876 | 7.8876 | 0.0 | 75.99 Neigh | 1.4083 | 1.4083 | 1.4083 | 0.0 | 13.57 Comm | 0.41909 | 0.41909 | 0.41909 | 0.0 | 4.04 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.03805 | 0.03805 | 0.03805 | 0.0 | 0.37 Other | | 0.6271 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 307 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816761 -185.02318 -185.02318 9.9459078 -59.309365 -9.2664156 98.413504 -185.02318 0 1816800 -185.02457 -185.02457 -7.6732008 -0.80996534 -10.150205 -12.059432 -185.02457 0 1816900 -185.02465 -185.02465 0.66400664 0.45095535 -0.33384536 1.8749099 -185.02465 0 1817000 -185.02466 -185.02466 0.062291404 0.038126613 -0.019957246 0.16870485 -185.02466 0 1817100 -185.02466 -185.02466 0.021967264 0.047548858 0.031520268 -0.013167334 -185.02466 0 1817200 -185.02466 -185.02466 -0.00076544731 -0.11252624 0.014841016 0.095388885 -185.02466 0 1817300 -185.02466 -185.02466 -0.00032210598 -0.0069836215 -0.0031717354 0.009189039 -185.02466 0 1817400 -185.02466 -185.02466 0.011098299 0.0098540975 0.010818161 0.012622638 -185.02466 0 1817500 -185.02466 -185.02466 -7.2542583e-06 -0.00012396854 8.8108066e-05 1.4097696e-05 -185.02466 0 1817600 -185.02466 -185.02466 2.1129908e-07 -3.6513596e-07 7.4250435e-07 2.5652886e-07 -185.02466 0 1817697 -185.02466 -185.02466 -4.2638622e-10 -1.0384326e-09 1.1905884e-09 -1.4313145e-09 -185.02466 0 Loop time of 12.2475 on 1 procs for 936 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.023175895 -185.024658717 -185.024658717 Force two-norm initial, final = 0.488363 6.77744e-11 Force max component initial, final = 0.411171 1.72296e-11 Final line search alpha, max atom move = 0.5 8.61481e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.517 | 10.517 | 10.517 | 0.0 | 85.87 Neigh | 0.52909 | 0.52909 | 0.52909 | 0.0 | 4.32 Comm | 0.3981 | 0.3981 | 0.3981 | 0.0 | 3.25 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0019577 | 0.0019577 | 0.0019577 | 0.0 | 0.02 Other | | 0.8007 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 135 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 : 1817697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817697 -184.97762 -184.97762 10.574916 -48.340843 -4.8931555 84.958746 -184.97762 0 1817700 -184.97777 -184.97777 -5.4480032 25.352838 -52.244417 10.54757 -184.97777 0 1817800 -184.97866 -184.97866 1.7951703 -0.99324939 1.3370076 5.0417528 -184.97866 0 1817900 -184.97867 -184.97867 0.035269945 0.043582329 0.043479702 0.018747804 -184.97867 0 1818000 -184.97867 -184.97867 0.061745098 0.031907677 0.066761161 0.086566455 -184.97867 0 1818100 -184.97867 -184.97867 -0.0012230416 0.0055311632 -0.0023327259 -0.006867562 -184.97867 0 1818200 -184.97867 -184.97867 0.0034215043 0.0048423715 0.0039882421 0.0014338995 -184.97867 0 1818235 -184.97867 -184.97867 -0.0034804578 -0.0026815752 -0.0050081292 -0.0027516689 -184.97867 0 Loop time of 7.2044 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 = -184.977621728 -184.978670647 -184.978670647 Force two-norm initial, final = 0.414496 2.77011e-05 Force max component initial, final = 0.35501 2.09284e-05 Final line search alpha, max atom move = 1 2.09284e-05 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8797 | 5.8797 | 5.8797 | 0.0 | 81.61 Neigh | 0.4816 | 0.4816 | 0.4816 | 0.0 | 6.68 Comm | 0.24977 | 0.24977 | 0.24977 | 0.0 | 3.47 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.02 Other | | 0.592 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818235 -184.9423 -184.9423 15.047728 -27.930628 2.6079461 70.465865 -184.9423 0 1818300 -184.94295 -184.94295 0.61721278 1.4358845 1.2885825 -0.87282869 -184.94295 0 1818400 -184.94298 -184.94298 0.27032686 -0.53884753 0.4121886 0.93763951 -184.94298 0 1818500 -184.94298 -184.94298 -0.11375766 0.18262312 -0.2672671 -0.25662901 -184.94298 0 1818600 -184.94298 -184.94298 0.00020506973 0.028541553 0.025079768 -0.053006112 -184.94298 0 1818700 -184.94298 -184.94298 -0.0034408706 -0.015113057 0.030401469 -0.025611024 -184.94298 0 1818800 -184.94298 -184.94298 -0.010765572 -0.0081472886 0.0065085826 -0.030658009 -184.94298 0 1818900 -184.94298 -184.94298 3.5373868e-05 0.00033729023 0.00034839904 -0.00057956766 -184.94298 0 1819000 -184.94298 -184.94298 -0.00040189414 -0.0004908528 -0.000485878 -0.00022895162 -184.94298 0 1819100 -184.94298 -184.94298 1.0247323e-05 1.3037382e-05 6.5341957e-06 1.117039e-05 -184.94298 0 1819200 -184.94298 -184.94298 4.6606276e-09 -7.0152027e-10 3.7376252e-08 -2.2692849e-08 -184.94298 0 1819300 -184.94298 -184.94298 -1.3444041e-07 -1.7326176e-07 -7.6444677e-08 -1.5361479e-07 -184.94298 0 1819376 -184.94298 -184.94298 1.2876593e-09 2.3002489e-09 4.2232344e-11 1.5204967e-09 -184.94298 0 Loop time of 14.8659 on 1 procs for 1141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.942303114 -184.942983987 -184.942983987 Force two-norm initial, final = 0.321473 1.40047e-11 Force max component initial, final = 0.294489 9.61593e-12 Final line search alpha, max atom move = 1 9.61593e-12 Iterations, force evaluations = 1141 2281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.782 | 12.782 | 12.782 | 0.0 | 85.98 Neigh | 0.62174 | 0.62174 | 0.62174 | 0.0 | 4.18 Comm | 0.28257 | 0.28257 | 0.28257 | 0.0 | 1.90 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.00 Modify | 0.039009 | 0.039009 | 0.039009 | 0.0 | 0.26 Other | | 1.141 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 144 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819376 -184.91798 -184.91798 11.126992 -17.264244 -1.0870683 51.73229 -184.91798 0 1819400 -184.91827 -184.91827 -0.51270011 0.68356649 -4.583286 2.3616192 -184.91827 0 1819500 -184.91831 -184.91831 0.28958058 1.5855365 -1.6399654 0.92317068 -184.91831 0 1819600 -184.91831 -184.91831 0.00068778402 -0.018189124 0.054782395 -0.034529918 -184.91831 0 1819700 -184.91831 -184.91831 0.0045824985 -0.00054487595 0.013675211 0.00061716094 -184.91831 0 1819736 -184.91831 -184.91831 3.6658877e-08 4.462676e-06 -2.8495596e-06 -1.5031398e-06 -184.91831 0 Loop time of 4.91085 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.917975537 -184.918312239 -184.918312239 Force two-norm initial, final = 0.230939 1.51543e-06 Force max component initial, final = 0.216234 3.77252e-07 Final line search alpha, max atom move = 0.5 1.88626e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9489 | 3.9489 | 3.9489 | 0.0 | 80.41 Neigh | 0.43993 | 0.43993 | 0.43993 | 0.0 | 8.96 Comm | 0.23559 | 0.23559 | 0.23559 | 0.0 | 4.80 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.02 Other | | 0.2855 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 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 : 1819736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819736 -184.90556 -184.90556 0.59127574 -11.92157 -1.0966408 14.792038 -184.90556 0 1819800 -184.90565 -184.90565 -0.41312302 -0.33147487 0.0019032491 -0.90979743 -184.90565 0 1819900 -184.90566 -184.90566 -0.38103815 -0.26213801 -0.83387643 -0.047100017 -184.90566 0 1820000 -184.90566 -184.90566 0.016947644 -0.37069459 0.16079604 0.26074149 -184.90566 0 1820100 -184.90566 -184.90566 -0.13377354 -0.11670394 -0.38455515 0.099938481 -184.90566 0 1820200 -184.90566 -184.90566 -0.004953666 -0.0078320175 -0.0049291222 -0.0020998581 -184.90566 0 1820300 -184.90566 -184.90566 9.8180731e-05 -0.0010223367 0.0065532651 -0.0052363862 -184.90566 0 1820400 -184.90566 -184.90566 0.00027349672 -0.0005981789 0.0003582624 0.0010604067 -184.90566 0 1820500 -184.90566 -184.90566 2.4758318e-05 6.4842544e-05 6.4427729e-06 2.9896372e-06 -184.90566 0 1820570 -184.90566 -184.90566 1.0005558e-05 8.9058934e-06 -2.307087e-06 2.3417868e-05 -184.90566 0 Loop time of 10.6111 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.905563461 -184.90566285 -184.90566285 Force two-norm initial, final = 0.0818106 1.06342e-07 Force max component initial, final = 0.0618362 9.78929e-08 Final line search alpha, max atom move = 1 9.78929e-08 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2585 | 9.2585 | 9.2585 | 0.0 | 87.25 Neigh | 0.40989 | 0.40989 | 0.40989 | 0.0 | 3.86 Comm | 0.26096 | 0.26096 | 0.26096 | 0.0 | 2.46 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.02 Other | | 0.6797 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 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 : 1820570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820570 -184.90517 -184.90517 -1.8477478 -1.6375956 -0.15893583 -3.7467119 -184.90517 0 1820600 -184.90518 -184.90518 0.24024458 0.61237512 0.27393746 -0.16557884 -184.90518 0 1820700 -184.90518 -184.90518 0.077530393 0.062830742 0.29701991 -0.12725948 -184.90518 0 1820800 -184.90518 -184.90518 0.01291058 0.034461327 -0.13702403 0.14129444 -184.90518 0 1820900 -184.90518 -184.90518 -0.015999302 -0.022084418 -0.0035776356 -0.022335851 -184.90518 0 1821000 -184.90518 -184.90518 -0.15460886 -0.21953901 -0.19589903 -0.04838855 -184.90518 0 1821100 -184.90518 -184.90518 0.0036123192 0.0031577564 0.005259378 0.0024198232 -184.90518 0 1821200 -184.90518 -184.90518 -7.4752403e-05 -6.840872e-05 -0.00013340948 -2.2439004e-05 -184.90518 0 1821300 -184.90518 -184.90518 -2.8791425e-07 7.8475417e-06 -8.4782755e-06 -2.3300891e-07 -184.90518 0 1821370 -184.90518 -184.90518 1.0113343e-08 1.3996912e-08 6.8100854e-09 9.5330308e-09 -184.90518 0 Loop time of 9.99766 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.905168527 -184.905178185 -184.905178185 Force two-norm initial, final = 0.0176956 7.87911e-11 Force max component initial, final = 0.0156629 5.85127e-11 Final line search alpha, max atom move = 1 5.85127e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0724 | 9.0724 | 9.0724 | 0.0 | 90.75 Neigh | 0.08526 | 0.08526 | 0.08526 | 0.0 | 0.85 Comm | 0.29369 | 0.29369 | 0.29369 | 0.0 | 2.94 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0016892 | 0.0016892 | 0.0016892 | 0.0 | 0.02 Other | | 0.5443 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821370 -184.91691 -184.91691 -6.3361461 15.026638 -12.069134 -21.965942 -184.91691 0 1821400 -184.91699 -184.91699 0.20259934 0.09181667 -0.20254166 0.71852301 -184.91699 0 1821500 -184.91701 -184.91701 -0.11433518 -0.072850775 -0.11970112 -0.15045366 -184.91701 0 1821600 -184.91701 -184.91701 -0.18315518 0.041153767 -0.044823224 -0.54579609 -184.91701 0 1821700 -184.91701 -184.91701 -4.6013948e-05 -0.014487914 0.0036495849 0.010700287 -184.91701 0 1821800 -184.91701 -184.91701 8.3604317e-05 0.00037851308 -0.00027447885 0.00014677872 -184.91701 0 1821809 -184.91701 -184.91701 -0.00032497286 -0.0029110821 0.0036143363 -0.0016781727 -184.91701 0 Loop time of 5.74519 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.916912841 -184.917011194 -184.917011194 Force two-norm initial, final = 0.123492 2.07988e-05 Force max component initial, final = 0.0918259 1.51096e-05 Final line search alpha, max atom move = 1 1.51096e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9357 | 4.9357 | 4.9357 | 0.0 | 85.91 Neigh | 0.30691 | 0.30691 | 0.30691 | 0.0 | 5.34 Comm | 0.14383 | 0.14383 | 0.14383 | 0.0 | 2.50 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.02 Other | | 0.3576 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22380 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 192.931 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 : 1821809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821809 -184.94052 -184.94052 -6.573374 23.061072 1.5852516 -44.366446 -184.94052 0 1821900 -184.9408 -184.9408 -0.21263025 -0.27886826 -0.2430071 -0.11601539 -184.9408 0 1822000 -184.9408 -184.9408 -0.58306978 -1.1071192 -0.5696371 -0.072453019 -184.9408 0 1822100 -184.9408 -184.9408 0.023649383 0.055328187 0.034088292 -0.018468329 -184.9408 0 1822200 -184.9408 -184.9408 -0.043732644 0.0015723733 -0.10694648 -0.02582383 -184.9408 0 1822300 -184.9408 -184.9408 -5.7084062e-05 0.0010446969 0.00047111479 -0.0016870638 -184.9408 0 1822400 -184.9408 -184.9408 -2.0472774e-06 -1.2963384e-06 3.5235773e-06 -8.3690711e-06 -184.9408 0 1822500 -184.9408 -184.9408 -2.4035181e-08 -1.3190763e-07 -7.338931e-08 1.3319139e-07 -184.9408 0 1822600 -184.9408 -184.9408 5.284812e-09 7.529538e-08 2.2242575e-08 -8.1683519e-08 -184.9408 0 1822601 -184.9408 -184.9408 1.1116701e-09 -1.3885296e-09 1.4579538e-09 3.265586e-09 -184.9408 0 Loop time of 10.1718 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 = -184.940515162 -184.940804204 -184.940804204 Force two-norm initial, final = 0.211813 8.07118e-11 Force max component initial, final = 0.185456 1.91982e-11 Final line search alpha, max atom move = 1 1.91982e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7322 | 8.7322 | 8.7322 | 0.0 | 85.85 Neigh | 0.34577 | 0.34577 | 0.34577 | 0.0 | 3.40 Comm | 0.20335 | 0.20335 | 0.20335 | 0.0 | 2.00 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 0.02 Other | | 0.8885 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 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 : 1822601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822601 -184.9748 -184.9748 -8.1302607 28.759481 -1.2696602 -51.880603 -184.9748 0 1822700 -184.97534 -184.97534 3.1117583 1.5900152 3.0736656 4.6715941 -184.97534 0 1822800 -184.97535 -184.97535 0.22284524 -0.25218486 0.14370598 0.77701461 -184.97535 0 1822900 -184.97535 -184.97535 -0.18811292 -0.2116052 -0.027279921 -0.32545365 -184.97535 0 1823000 -184.97535 -184.97535 -0.031631524 -0.15034096 0.071254647 -0.015808264 -184.97535 0 1823100 -184.97535 -184.97535 0.0057951545 0.0066595504 -0.072535094 0.083261008 -184.97535 0 1823200 -184.97535 -184.97535 0.0075959394 0.011146408 0.0048476596 0.0067937506 -184.97535 0 1823300 -184.97535 -184.97535 0.0003121003 0.00056430317 -0.00016647995 0.00053847769 -184.97535 0 1823349 -184.97535 -184.97535 1.1274665e-07 3.7196933e-07 1.7959287e-08 -5.1688664e-08 -184.97535 0 Loop time of 9.76459 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.974796193 -184.975348729 -184.975348729 Force two-norm initial, final = 0.252855 5.29157e-08 Force max component initial, final = 0.216844 1.19093e-08 Final line search alpha, max atom move = 0.5 5.95464e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1164 | 8.1164 | 8.1164 | 0.0 | 83.12 Neigh | 0.74668 | 0.74668 | 0.74668 | 0.0 | 7.65 Comm | 0.1585 | 0.1585 | 0.1585 | 0.0 | 1.62 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.017805 | 0.017805 | 0.017805 | 0.0 | 0.18 Other | | 0.725 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 99 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 : 1823349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823349 -185.0192 -185.0192 -11.537936 39.524068 6.4492969 -80.587173 -185.0192 0 1823400 -185.02013 -185.02013 -10.037261 -6.7104936 -11.806088 -11.595202 -185.02013 0 1823500 -185.02018 -185.02018 -0.47490271 -0.41184219 -0.42102111 -0.59184483 -185.02018 0 1823600 -185.02018 -185.02018 0.099524736 0.076733021 0.12450398 0.097337204 -185.02018 0 1823700 -185.02018 -185.02018 0.032562756 0.012642324 0.014813992 0.070231953 -185.02018 0 1823800 -185.02018 -185.02018 0.0023593104 0.011032147 0.0013636068 -0.0053178231 -185.02018 0 1823900 -185.02018 -185.02018 7.2076437e-05 0.00033687266 9.6567235e-05 -0.00021721058 -185.02018 0 1824000 -185.02018 -185.02018 8.3575145e-06 -2.7418991e-05 1.1560449e-05 4.0931085e-05 -185.02018 0 1824055 -185.02018 -185.02018 1.1824203e-09 3.7251905e-08 7.0704661e-08 -1.0440931e-07 -185.02018 0 Loop time of 9.5016 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.019201462 -185.02018477 -185.02018477 Force two-norm initial, final = 0.381427 9.77318e-09 Force max component initial, final = 0.336793 1.90328e-09 Final line search alpha, max atom move = 0.5 9.51641e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2628 | 8.2628 | 8.2628 | 0.0 | 86.96 Neigh | 0.56233 | 0.56233 | 0.56233 | 0.0 | 5.92 Comm | 0.26137 | 0.26137 | 0.26137 | 0.0 | 2.75 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.02 Other | | 0.4133 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 153 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 : 1824055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824055 -185.07281 -185.07281 -12.477416 45.84105 12.997425 -96.270724 -185.07281 0 1824100 -185.07412 -185.07412 -1.0191067 5.1175602 -3.4068235 -4.7680566 -185.07412 0 1824200 -185.07424 -185.07424 0.61909442 0.83811514 -1.1122791 2.1314472 -185.07424 0 1824300 -185.07425 -185.07425 0.078440544 0.23652053 0.12865452 -0.12985342 -185.07425 0 1824400 -185.07425 -185.07425 0.02784797 0.050265519 0.025476557 0.0078018346 -185.07425 0 1824500 -185.07425 -185.07425 -0.00079355007 0.00087398252 9.213615e-05 -0.0033467689 -185.07425 0 1824600 -185.07425 -185.07425 0.0023321005 0.0026963129 0.0017964484 0.0025035401 -185.07425 0 1824700 -185.07425 -185.07425 -6.4659992e-06 -2.689306e-05 -4.6166386e-05 5.3661449e-05 -185.07425 0 1824773 -185.07425 -185.07425 2.7232914e-07 -1.4794231e-07 6.9336479e-07 2.7156494e-07 -185.07425 0 Loop time of 9.91066 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.072812246 -185.074250926 -185.074250926 Force two-norm initial, final = 0.455283 2.24658e-08 Force max component initial, final = 0.402279 4.8669e-09 Final line search alpha, max atom move = 0.5 2.43345e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0102 | 8.0102 | 8.0102 | 0.0 | 80.82 Neigh | 1.0144 | 1.0144 | 1.0144 | 0.0 | 10.24 Comm | 0.34298 | 0.34298 | 0.34298 | 0.0 | 3.46 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.02 Other | | 0.5413 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 206 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 : 1824773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824773 -185.13392 -185.13392 -26.858769 40.052664 8.4343281 -129.0633 -185.13392 0 1824800 -185.13575 -185.13575 -6.6818897 -11.980071 -2.9428255 -5.1227722 -185.13575 0 1824900 -185.13605 -185.13605 1.063656 0.43490079 0.042479308 2.7135878 -185.13605 0 1825000 -185.1361 -185.1361 2.8790734 1.6786159 1.989752 4.9688523 -185.1361 0 1825100 -185.13613 -185.13613 1.1191555 0.78801681 0.71164377 1.8578059 -185.13613 0 1825200 -185.13613 -185.13613 -0.46587497 -0.55593409 -0.50387314 -0.3378177 -185.13613 0 1825300 -185.13613 -185.13613 -0.039662571 0.014961708 0.081342896 -0.21529232 -185.13613 0 1825400 -185.13613 -185.13613 0.11738137 0.14465471 0.088219047 0.11927036 -185.13613 0 1825500 -185.13613 -185.13613 -0.16332743 -0.18252563 -0.20428042 -0.10317625 -185.13613 0 1825600 -185.13613 -185.13613 -0.0032717455 -0.0023573384 -0.0015163652 -0.0059415328 -185.13613 0 1825700 -185.13613 -185.13613 -0.00059611253 -0.0012717104 -0.00056494513 4.8317946e-05 -185.13613 0 1825800 -185.13613 -185.13613 -5.8741287e-06 -4.6672334e-05 -1.6344077e-05 4.5394024e-05 -185.13613 0 1825900 -185.13613 -185.13613 4.2033753e-06 5.8824727e-06 4.9338343e-06 1.793819e-06 -185.13613 0 1825929 -185.13613 -185.13613 -6.9205638e-08 -5.7951442e-07 2.8968251e-07 8.2214993e-08 -185.13613 0 Loop time of 16.572 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.133917576 -185.136133562 -185.136133562 Force two-norm initial, final = 0.572736 2.79301e-09 Force max component initial, final = 0.53922 2.41997e-09 Final line search alpha, max atom move = 1 2.41997e-09 Iterations, force evaluations = 1156 2311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.043 | 13.043 | 13.043 | 0.0 | 78.70 Neigh | 2.0073 | 2.0073 | 2.0073 | 0.0 | 12.11 Comm | 0.39879 | 0.39879 | 0.39879 | 0.0 | 2.41 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.039043 | 0.039043 | 0.039043 | 0.0 | 0.24 Other | | 1.084 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 456 Dangerous builds = 362 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825929 -185.20177 -185.20177 -34.848498 37.070297 1.5125103 -143.1283 -185.20177 0 1826000 -185.20466 -185.20466 -2.792954 -2.186899 -3.1223752 -3.0695879 -185.20466 0 1826100 -185.2048 -185.2048 0.96056435 0.330497 0.40044949 2.1507466 -185.2048 0 1826200 -185.2048 -185.2048 -0.049496769 0.043946886 -0.079607561 -0.11282963 -185.2048 0 1826300 -185.2048 -185.2048 0.038746978 0.11035655 0.17342731 -0.16754293 -185.2048 0 1826400 -185.2048 -185.2048 -0.00069373445 -0.019580774 0.019399292 -0.0018997208 -185.2048 0 1826454 -185.2048 -185.2048 0.0063528754 0.0078956091 0.0085303647 0.0026326523 -185.2048 0 Loop time of 7.3953 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 = -185.201765612 -185.204800698 -185.204800698 Force two-norm initial, final = 0.625582 5.0406e-05 Force max component initial, final = 0.597809 3.56164e-05 Final line search alpha, max atom move = 1 3.56164e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8976 | 5.8976 | 5.8976 | 0.0 | 79.75 Neigh | 0.86697 | 0.86697 | 0.86697 | 0.0 | 11.72 Comm | 0.27883 | 0.27883 | 0.27883 | 0.0 | 3.77 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.01 Other | | 0.3506 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 180 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 : 1826454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826454 -185.27533 -185.27533 -34.510229 34.124779 3.7741063 -141.42957 -185.27533 0 1826500 -185.278 -185.278 -4.9303181 -9.0984545 -3.1975085 -2.4949913 -185.278 0 1826600 -185.27821 -185.27821 -5.7953737 -3.8999757 -2.7129135 -10.773232 -185.27821 0 1826700 -185.27836 -185.27836 3.7034379 3.0820727 8.3665106 -0.33826944 -185.27836 0 1826800 -185.2784 -185.2784 -2.7003172 -3.0223157 -0.97697133 -4.1016646 -185.2784 0 1826900 -185.27841 -185.27841 0.097494571 0.18151563 0.16643558 -0.055467505 -185.27841 0 1827000 -185.27841 -185.27841 0.036689405 0.11457193 -0.18590773 0.18140401 -185.27841 0 1827100 -185.27841 -185.27841 -0.059342554 -0.12251382 -0.096023177 0.040509333 -185.27841 0 1827200 -185.27841 -185.27841 -0.015566889 -0.0098700398 -0.0055844959 -0.031246133 -185.27841 0 1827300 -185.27841 -185.27841 -0.020850802 0.00812322 -0.04498262 -0.025693005 -185.27841 0 1827400 -185.27841 -185.27841 -0.016047994 -0.025248278 -0.00098351615 -0.021912187 -185.27841 0 1827500 -185.27841 -185.27841 -0.014377327 -0.0082751253 -0.016441288 -0.018415568 -185.27841 0 1827600 -185.27841 -185.27841 -0.0039679685 -0.02273935 -0.020927055 0.031762499 -185.27841 0 1827700 -185.27841 -185.27841 0.00063331686 0.0008716319 -0.0001194968 0.0011478155 -185.27841 0 1827704 -185.27841 -185.27841 7.2781113e-05 0.00034030758 -0.00061878557 0.00049682133 -185.27841 0 Loop time of 17.8919 on 1 procs for 1250 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.275334122 -185.278408556 -185.278408556 Force two-norm initial, final = 0.616538 3.61483e-06 Force max component initial, final = 0.590459 2.58252e-06 Final line search alpha, max atom move = 1 2.58252e-06 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.092 | 14.092 | 14.092 | 0.0 | 78.76 Neigh | 2.1841 | 2.1841 | 2.1841 | 0.0 | 12.21 Comm | 0.60078 | 0.60078 | 0.60078 | 0.0 | 3.36 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.0026703 | 0.0026703 | 0.0026703 | 0.0 | 0.01 Other | | 1.012 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22485 ave 22485 max 22485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22485 Ave neighs/atom = 193.836 Neighbor list builds = 489 Dangerous builds = 411 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827704 -185.35075 -185.35075 -16.823179 42.633661 31.326677 -124.42987 -185.35075 0 1827800 -185.35341 -185.35341 2.804085 1.2388099 0.75514755 6.4182975 -185.35341 0 1827900 -185.35346 -185.35346 -0.63710536 -0.74426495 -0.85805039 -0.30900073 -185.35346 0 1828000 -185.35348 -185.35348 0.36505794 -0.15259744 -0.51600878 1.76378 -185.35348 0 1828100 -185.35348 -185.35348 -0.081361807 0.07273363 0.24242281 -0.55924186 -185.35348 0 1828200 -185.35348 -185.35348 0.0052905878 0.0056703515 0.003164979 0.0070364331 -185.35348 0 1828300 -185.35348 -185.35348 -0.0019185736 -0.003493199 -0.00053925686 -0.0017232649 -185.35348 0 1828400 -185.35348 -185.35348 0.0002224932 -0.0019709186 0.0085771122 -0.005938714 -185.35348 0 1828486 -185.35348 -185.35348 2.8615236e-05 2.5382179e-05 2.5790167e-05 3.4673363e-05 -185.35348 0 Loop time of 11.0768 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.350748852 -185.353483014 -185.353483014 Force two-norm initial, final = 0.573412 8.2553e-07 Force max component initial, final = 0.519276 2.70163e-07 Final line search alpha, max atom move = 0.5 1.35082e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9105 | 8.9105 | 8.9105 | 0.0 | 80.44 Neigh | 1.2537 | 1.2537 | 1.2537 | 0.0 | 11.32 Comm | 0.4285 | 0.4285 | 0.4285 | 0.0 | 3.87 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.20 Other | | 0.4618 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22488 Ave neighs/atom = 193.862 Neighbor list builds = 277 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828486 -185.42361 -185.42361 -18.010096 34.365463 33.255229 -121.65098 -185.42361 0 1828500 -185.42537 -185.42537 13.197866 17.439113 15.169725 6.984761 -185.42537 0 1828600 -185.42598 -185.42598 2.9152916 0.32441329 1.6740654 6.747396 -185.42598 0 1828700 -185.42613 -185.42613 -0.51264919 -0.014614166 -0.34524868 -1.1780847 -185.42613 0 1828800 -185.42616 -185.42616 -0.20244012 -0.22507004 0.0088316897 -0.391082 -185.42616 0 1828900 -185.42616 -185.42616 -0.080001927 -0.057991003 -0.21783548 0.035820701 -185.42616 0 1829000 -185.42616 -185.42616 0.068871179 0.030291197 0.045439579 0.13088276 -185.42616 0 1829100 -185.42616 -185.42616 0.0021999572 -0.014177058 -0.022779175 0.043556104 -185.42616 0 1829200 -185.42616 -185.42616 -0.034326925 -0.048873363 -0.014916559 -0.039190854 -185.42616 0 1829300 -185.42616 -185.42616 0.0034086526 0.0058180477 -0.00015816657 0.0045660766 -185.42616 0 1829400 -185.42616 -185.42616 0.0068714649 0.0076711948 0.0073683205 0.0055748794 -185.42616 0 1829499 -185.42616 -185.42616 -8.9877503e-05 -4.6995642e-05 -0.00012653001 -9.6106858e-05 -185.42616 0 Loop time of 14.2979 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 = -185.423607749 -185.426163145 -185.426163145 Force two-norm initial, final = 0.554139 1.86099e-06 Force max component initial, final = 0.507564 5.27763e-07 Final line search alpha, max atom move = 1 5.27763e-07 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 80.39 Neigh | 1.387 | 1.387 | 1.387 | 0.0 | 9.70 Comm | 0.47008 | 0.47008 | 0.47008 | 0.0 | 3.29 Output | 0.016723 | 0.016723 | 0.016723 | 0.0 | 0.12 Modify | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 0.01 Other | | 0.9278 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 357 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829499 -185.49057 -185.49057 -20.081051 18.243704 31.781715 -110.26857 -185.49057 0 1829500 -185.4907 -185.4907 13.056758 13.164143 16.193841 9.8122906 -185.4907 0 1829600 -185.49268 -185.49268 0.69556173 3.6188227 -0.35945852 -1.172679 -185.49268 0 1829700 -185.49274 -185.49274 0.18381881 0.26604912 0.36549067 -0.080083364 -185.49274 0 1829800 -185.49274 -185.49274 -0.077174311 -0.19967172 -0.23364787 0.20179666 -185.49274 0 1829900 -185.49274 -185.49274 -0.078868831 0.13210022 -0.12703703 -0.24166968 -185.49274 0 1830000 -185.49274 -185.49274 -0.041726198 0.038342405 -0.099884786 -0.063636213 -185.49274 0 1830100 -185.49274 -185.49274 0.066818366 0.045368665 0.012079956 0.14300648 -185.49274 0 1830200 -185.49274 -185.49274 -0.026040766 0.03189322 -0.070172464 -0.039843055 -185.49274 0 1830300 -185.49274 -185.49274 0.0010657988 -0.0005147718 -0.0049935493 0.0087057177 -185.49274 0 1830400 -185.49274 -185.49274 0.00025372963 0.00063450391 0.0021660033 -0.0020393183 -185.49274 0 1830433 -185.49274 -185.49274 -0.00050106832 7.4054482e-05 -0.0015295525 -4.7706959e-05 -185.49274 0 Loop time of 12.3451 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.490570376 -185.492737805 -185.492737805 Force two-norm initial, final = 0.492967 1.28233e-05 Force max component initial, final = 0.45997 6.37834e-06 Final line search alpha, max atom move = 1 6.37834e-06 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 84.40 Neigh | 0.70583 | 0.70583 | 0.70583 | 0.0 | 5.72 Comm | 0.30975 | 0.30975 | 0.30975 | 0.0 | 2.51 Output | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.17 Modify | 0.01827 | 0.01827 | 0.01827 | 0.0 | 0.15 Other | | 0.8712 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 154 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 : 1830433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830433 -185.54771 -185.54771 -16.842323 3.3444602 37.80589 -91.67732 -185.54771 0 1830500 -185.54914 -185.54914 0.2892655 2.2337268 0.45306734 -1.8189976 -185.54914 0 1830600 -185.54922 -185.54922 -1.8085011 -2.5840336 -3.1436568 0.30218723 -185.54922 0 1830700 -185.54924 -185.54924 -0.73273043 -1.4947112 -1.3649597 0.66147962 -185.54924 0 1830800 -185.54924 -185.54924 0.24329918 0.73219719 -0.40927352 0.40697386 -185.54924 0 1830900 -185.54924 -185.54924 0.065949957 0.060525631 0.13636667 0.00095757199 -185.54924 0 1831000 -185.54924 -185.54924 -0.0027973416 0.053265455 0.15236563 -0.21402311 -185.54924 0 1831100 -185.54924 -185.54924 0.021175628 0.040204817 0.042669967 -0.019347901 -185.54924 0 1831200 -185.54924 -185.54924 -0.023467485 -0.030461615 -0.011883154 -0.028057685 -185.54924 0 1831300 -185.54924 -185.54924 -7.7779828e-05 -0.0012761823 0.0087366668 -0.007693824 -185.54924 0 1831400 -185.54924 -185.54924 1.7812715e-05 4.25567e-05 6.5265917e-05 -5.4384473e-05 -185.54924 0 1831500 -185.54924 -185.54924 -4.0931106e-06 -1.2837119e-06 -6.8427829e-06 -4.152837e-06 -185.54924 0 1831600 -185.54924 -185.54924 6.1298963e-08 2.0035204e-07 1.4748673e-07 -1.6394188e-07 -185.54924 0 1831700 -185.54924 -185.54924 -1.1623443e-08 -2.6768116e-08 1.5104363e-09 -9.612649e-09 -185.54924 0 1831715 -185.54924 -185.54924 1.8704277e-08 1.8088075e-08 1.0169133e-08 2.7855624e-08 -185.54924 0 Loop time of 17.5414 on 1 procs for 1282 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.547709511 -185.549240462 -185.549240462 Force two-norm initial, final = 0.42069 1.45885e-10 Force max component initial, final = 0.382331 1.16195e-10 Final line search alpha, max atom move = 1 1.16195e-10 Iterations, force evaluations = 1282 2563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.292 | 14.292 | 14.292 | 0.0 | 81.48 Neigh | 1.6037 | 1.6037 | 1.6037 | 0.0 | 9.14 Comm | 0.4462 | 0.4462 | 0.4462 | 0.0 | 2.54 Output | 0.020877 | 0.020877 | 0.020877 | 0.0 | 0.12 Modify | 0.023057 | 0.023057 | 0.023057 | 0.0 | 0.13 Other | | 1.155 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 345 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831715 -185.59114 -185.59114 -14.327198 -9.9314506 38.627059 -71.677202 -185.59114 0 1831800 -185.59205 -185.59205 -0.33156383 -0.40364287 -0.90394318 0.31289455 -185.59205 0 1831900 -185.59207 -185.59207 -0.47282532 -0.60617569 -0.31938837 -0.49291189 -185.59207 0 1832000 -185.59207 -185.59207 0.041740232 0.44638949 -0.046722172 -0.27444662 -185.59207 0 1832100 -185.59207 -185.59207 0.058871225 0.056334295 0.028388064 0.091891317 -185.59207 0 1832200 -185.59207 -185.59207 -0.038613797 -0.041060308 -0.067702615 -0.0070784672 -185.59207 0 1832300 -185.59207 -185.59207 -0.036514372 0.031709598 -0.019617458 -0.12163526 -185.59207 0 1832400 -185.59207 -185.59207 0.037290469 0.059377453 0.043403062 0.0090908915 -185.59207 0 1832500 -185.59207 -185.59207 7.4865484e-05 9.0516896e-05 9.6703908e-05 3.7375647e-05 -185.59207 0 1832600 -185.59207 -185.59207 3.7004863e-07 3.9623687e-07 3.9357602e-07 3.2033299e-07 -185.59207 0 1832612 -185.59207 -185.59207 3.7457346e-07 -3.6316181e-07 1.6160635e-06 -1.2918134e-07 -185.59207 0 Loop time of 11.5963 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 = -185.591136889 -185.592067598 -185.592067598 Force two-norm initial, final = 0.346903 6.96128e-09 Force max component initial, final = 0.298875 6.73629e-09 Final line search alpha, max atom move = 1 6.73629e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.125 | 10.125 | 10.125 | 0.0 | 87.31 Neigh | 0.52052 | 0.52052 | 0.52052 | 0.0 | 4.49 Comm | 0.22269 | 0.22269 | 0.22269 | 0.0 | 1.92 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0018888 | 0.0018888 | 0.0018888 | 0.0 | 0.02 Other | | 0.7258 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832612 -185.6189 -185.6189 -9.1501584 -25.507054 43.481779 -45.4252 -185.6189 0 1832700 -185.6193 -185.6193 3.1204955 2.5044476 4.256879 2.60016 -185.6193 0 1832800 -185.6193 -185.6193 -0.054379423 -0.0098131008 -0.065163343 -0.088161824 -185.6193 0 1832900 -185.6193 -185.6193 -0.13811208 -0.033232597 -0.12099583 -0.2601078 -185.6193 0 1833000 -185.6193 -185.6193 -0.0084545564 -0.0087109344 -0.0091047489 -0.0075479858 -185.6193 0 1833100 -185.6193 -185.6193 0.0002738916 0.0023251759 -0.00069267665 -0.00081082442 -185.6193 0 1833200 -185.6193 -185.6193 0.00046976996 -0.0003741991 -0.00038099926 0.0021645082 -185.6193 0 1833300 -185.6193 -185.6193 -0.0012143103 -0.0013803172 -0.00079656417 -0.0014660495 -185.6193 0 1833318 -185.6193 -185.6193 -1.3315481e-07 4.9041739e-06 -2.3636454e-06 -2.9399929e-06 -185.6193 0 Loop time of 9.15302 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.61889586 -185.619303739 -185.619303739 Force two-norm initial, final = 0.285359 5.99492e-07 Force max component initial, final = 0.189387 1.23959e-07 Final line search alpha, max atom move = 0.5 6.19794e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9551 | 7.9551 | 7.9551 | 0.0 | 86.91 Neigh | 0.45305 | 0.45305 | 0.45305 | 0.0 | 4.95 Comm | 0.17538 | 0.17538 | 0.17538 | 0.0 | 1.92 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.017722 | 0.017722 | 0.017722 | 0.0 | 0.19 Other | | 0.5515 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 Neighbor list builds = 84 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833318 -185.63064 -185.63064 -3.8672304 -39.539289 46.978217 -19.04062 -185.63064 0 1833400 -185.63076 -185.63076 -0.9146146 -1.0236742 -0.61494925 -1.1052203 -185.63076 0 1833500 -185.63076 -185.63076 0.31707986 0.33608709 0.35463881 0.26051369 -185.63076 0 1833600 -185.63076 -185.63076 0.031821449 -0.0016547665 0.031039308 0.066079806 -185.63076 0 1833689 -185.63076 -185.63076 0.0048179063 0.0060812421 0.0066725036 0.0016999731 -185.63076 0 Loop time of 4.75975 on 1 procs for 371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.630636519 -185.630760142 -185.630760142 Force two-norm initial, final = 0.268518 4.34922e-05 Force max component initial, final = 0.195846 2.78076e-05 Final line search alpha, max atom move = 1 2.78076e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0095 | 4.0095 | 4.0095 | 0.0 | 84.24 Neigh | 0.2579 | 0.2579 | 0.2579 | 0.0 | 5.42 Comm | 0.15545 | 0.15545 | 0.15545 | 0.0 | 3.27 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.02 Other | | 0.336 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 1833689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833689 -185.62816 -185.62816 -3.2636705 -58.965889 48.637416 0.53746154 -185.62816 0 1833700 -185.62824 -185.62824 0.0016396809 0.2412056 -0.15620631 -0.080080249 -185.62824 0 1833800 -185.62824 -185.62824 0.00014567099 -0.0021122439 0.028480196 -0.025930939 -185.62824 0 1833900 -185.62824 -185.62824 0.02106401 0.05595015 0.014620232 -0.0073783534 -185.62824 0 1834000 -185.62824 -185.62824 0.0010629888 -7.1799175e-05 0.00091781796 0.0023429477 -185.62824 0 1834100 -185.62824 -185.62824 1.0517277e-05 -0.00037794838 -0.00015288522 0.00056238543 -185.62824 0 1834109 -185.62824 -185.62824 -2.7568535e-05 0.00010381503 4.4196329e-05 -0.00023071697 -185.62824 0 Loop time of 5.17137 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.628158781 -185.628241295 -185.628241295 Force two-norm initial, final = 0.318697 1.30762e-06 Force max component initial, final = 0.245813 9.61764e-07 Final line search alpha, max atom move = 1 9.61764e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.71 | 4.71 | 4.71 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077842 | 0.077842 | 0.077842 | 0.0 | 1.51 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.02 Other | | 0.3825 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834109 -185.61446 -185.61446 0.45940736 -66.411755 48.284277 19.505699 -185.61446 0 1834200 -185.61464 -185.61464 0.92957907 1.4447169 1.3436162 0.00040405552 -185.61464 0 1834300 -185.61464 -185.61464 -0.079543474 -0.07185692 -0.13429959 -0.03247391 -185.61464 0 1834400 -185.61464 -185.61464 -0.0096525146 -0.040536967 -0.048917508 0.060496931 -185.61464 0 1834500 -185.61464 -185.61464 -0.0021828227 -0.0031216269 -0.0018018433 -0.001624998 -185.61464 0 1834588 -185.61464 -185.61464 -0.0040797526 -0.0071680606 -0.0023491818 -0.0027220154 -185.61464 0 Loop time of 6.24973 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.614463364 -185.61464152 -185.61464152 Force two-norm initial, final = 0.352328 3.38015e-05 Force max component initial, final = 0.276845 2.98932e-05 Final line search alpha, max atom move = 1 2.98932e-05 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3235 | 5.3235 | 5.3235 | 0.0 | 85.18 Neigh | 0.3586 | 0.3586 | 0.3586 | 0.0 | 5.74 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 1.69 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.02 Other | | 0.4607 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 66 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 : 1834588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834588 -185.63176 -185.63176 -5.6975457 0.98054396 11.116356 -29.189537 -185.63176 0 1834600 -185.63188 -185.63188 -1.9636463 -0.84932918 -2.3928122 -2.6487975 -185.63188 0 1834700 -185.63191 -185.63191 -0.27839778 -0.87353061 -0.29108423 0.32942149 -185.63191 0 1834800 -185.63191 -185.63191 -0.15173155 -0.38889969 0.18697882 -0.2532738 -185.63191 0 1834900 -185.63191 -185.63191 -0.12625489 -0.16911612 -0.049202191 -0.16044636 -185.63191 0 1835000 -185.63191 -185.63191 0.073225598 0.074034593 0.10775377 0.03788843 -185.63191 0 1835100 -185.63191 -185.63191 0.015418853 -0.018118215 0.02806305 0.036311724 -185.63191 0 1835200 -185.63191 -185.63191 -0.024326218 -0.017757386 -0.035615532 -0.019605737 -185.63191 0 1835300 -185.63191 -185.63191 0.003184942 0.0044783021 0.0019475621 0.0031289618 -185.63191 0 1835400 -185.63191 -185.63191 -0.00025035916 0.00052905498 -0.00067298856 -0.00060714389 -185.63191 0 1835500 -185.63191 -185.63191 -5.9414162e-06 1.0891044e-05 -1.1483939e-05 -1.7231354e-05 -185.63191 0 1835600 -185.63191 -185.63191 -9.9070161e-07 3.395623e-06 -1.0861784e-05 4.4940561e-06 -185.63191 0 1835624 -185.63191 -185.63191 -1.8997241e-07 -1.5840688e-07 -9.4857692e-08 -3.1665264e-07 -185.63191 0 Loop time of 13.0366 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 = -185.631758164 -185.631914484 -185.631914484 Force two-norm initial, final = 0.132451 2.90361e-09 Force max component initial, final = 0.121681 1.32011e-09 Final line search alpha, max atom move = 1 1.32011e-09 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.434 | 11.434 | 11.434 | 0.0 | 87.71 Neigh | 0.1805 | 0.1805 | 0.1805 | 0.0 | 1.38 Comm | 0.39247 | 0.39247 | 0.39247 | 0.0 | 3.01 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.02 Other | | 1.027 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835624 -185.61265 -185.61265 6.4830299 -61.629455 48.600923 32.477622 -185.61265 0 1835700 -185.61293 -185.61293 -1.7211955 -0.42725343 -1.739645 -2.996688 -185.61293 0 1835800 -185.61294 -185.61294 -0.87049746 -0.12251262 -0.023847321 -2.4651324 -185.61294 0 1835900 -185.61295 -185.61295 -0.3165832 -0.10295114 -0.041559472 -0.80523899 -185.61295 0 1836000 -185.61295 -185.61295 -0.0055897463 -0.00069136299 -0.0002375369 -0.015840339 -185.61295 0 1836100 -185.61295 -185.61295 -0.0038384232 -0.0042529816 -0.0042993135 -0.0029629745 -185.61295 0 1836200 -185.61295 -185.61295 -0.0032033105 -0.0098380419 -0.0015885683 0.0018166788 -185.61295 0 1836300 -185.61295 -185.61295 -0.00026096526 -3.7008811e-05 0.00048508112 -0.0012309681 -185.61295 0 1836400 -185.61295 -185.61295 -8.1994535e-05 -0.00010666305 -5.97019e-05 -7.9618651e-05 -185.61295 0 1836500 -185.61295 -185.61295 -3.2679709e-07 3.2919289e-08 -2.9977682e-07 -7.1353374e-07 -185.61295 0 1836600 -185.61295 -185.61295 -4.5497205e-09 -6.2980684e-09 -4.6401955e-09 -2.7108978e-09 -185.61295 0 1836700 -185.61295 -185.61295 1.1098005e-09 4.1456215e-11 9.4130426e-10 2.3466411e-09 -185.61295 0 1836800 -185.61295 -185.61295 -1.6131308e-10 -5.1460872e-10 -2.1873972e-10 2.4940919e-10 -185.61295 0 1836858 -185.61295 -185.61295 -1.7428718e-10 -7.525874e-11 -2.939129e-10 -1.536899e-10 -185.61295 0 Loop time of 16.8355 on 1 procs for 1234 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.612653642 -185.612947828 -185.612947828 Force two-norm initial, final = 0.355072 1.61066e-12 Force max component initial, final = 0.256898 1.22487e-12 Final line search alpha, max atom move = 1 1.22487e-12 Iterations, force evaluations = 1234 2467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.688 | 13.688 | 13.688 | 0.0 | 81.31 Neigh | 1.4934 | 1.4934 | 1.4934 | 0.0 | 8.87 Comm | 0.60877 | 0.60877 | 0.60877 | 0.0 | 3.62 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.0025616 | 0.0025616 | 0.0025616 | 0.0 | 0.02 Other | | 1.042 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 318 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836858 -185.58906 -185.58906 8.1610302 -59.427539 43.721079 40.18955 -185.58906 0 1836900 -185.58938 -185.58938 -0.72771835 -1.8693604 -0.021932924 -0.2918617 -185.58938 0 1837000 -185.58941 -185.58941 0.12277361 0.12042968 0.11375561 0.13413556 -185.58941 0 1837100 -185.58941 -185.58941 -0.076266025 -0.031652754 -0.1223766 -0.074768722 -185.58941 0 1837200 -185.58941 -185.58941 0.026883736 0.030396674 0.031598832 0.018655702 -185.58941 0 1837300 -185.58941 -185.58941 0.0021276297 0.0037625292 0.0033731487 -0.0007527889 -185.58941 0 1837371 -185.58941 -185.58941 -0.00032319114 0.0018414622 -0.00032745989 -0.0024835758 -185.58941 0 Loop time of 6.77524 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.58905794 -185.589408386 -185.589408386 Force two-norm initial, final = 0.351748 1.88262e-05 Force max component initial, final = 0.247742 1.03528e-05 Final line search alpha, max atom move = 1 1.03528e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7371 | 5.7371 | 5.7371 | 0.0 | 84.68 Neigh | 0.41298 | 0.41298 | 0.41298 | 0.0 | 6.10 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 1.97 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.02 Other | | 0.4906 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837371 -185.56437 -185.56437 8.7061307 -53.186243 37.296329 42.008306 -185.56437 0 1837400 -185.56468 -185.56468 0.84172575 1.0135469 2.1753178 -0.66368753 -185.56468 0 1837500 -185.56471 -185.56471 0.1242945 0.51459518 0.29652079 -0.43823248 -185.56471 0 1837600 -185.56472 -185.56472 -0.092828775 -0.046815929 -0.21425251 -0.017417884 -185.56472 0 1837700 -185.56472 -185.56472 0.041527105 -0.12802202 -0.054768042 0.30737138 -185.56472 0 1837800 -185.56472 -185.56472 0.00023229056 0.0015057875 -9.4964573e-05 -0.00071395121 -185.56472 0 1837900 -185.56472 -185.56472 0.00083225606 0.0011396877 0.00068870701 0.0006683735 -185.56472 0 1837943 -185.56472 -185.56472 -6.0051996e-05 -0.00011134332 -3.1043183e-05 -3.7769485e-05 -185.56472 0 Loop time of 7.82086 on 1 procs for 572 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.564370704 -185.564715285 -185.564715285 Force two-norm initial, final = 0.324283 5.19563e-07 Force max component initial, final = 0.221746 4.64395e-07 Final line search alpha, max atom move = 1 4.64395e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3817 | 6.3817 | 6.3817 | 0.0 | 81.60 Neigh | 0.78515 | 0.78515 | 0.78515 | 0.0 | 10.04 Comm | 0.17304 | 0.17304 | 0.17304 | 0.0 | 2.21 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.02 Other | | 0.4795 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 146 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837943 -185.54137 -185.54137 8.3381175 -44.892958 30.924825 38.982485 -185.54137 0 1838000 -185.54163 -185.54163 -1.8879701 0.15224217 -1.7101424 -4.1060102 -185.54163 0 1838100 -185.54164 -185.54164 -0.70005618 0.043801862 -0.071364179 -2.0726062 -185.54164 0 1838200 -185.54165 -185.54165 -0.56556959 -0.01888859 -0.057888111 -1.6199321 -185.54165 0 1838300 -185.54165 -185.54165 -0.067032625 -0.86269072 0.27078936 0.39080348 -185.54165 0 1838400 -185.54165 -185.54165 0.0077651546 0.16472524 -0.0101357 -0.13129408 -185.54165 0 1838500 -185.54165 -185.54165 -0.0040392889 -0.004687907 -0.0058084458 -0.0016215139 -185.54165 0 1838600 -185.54165 -185.54165 -0.0003897717 -0.0012000603 0.0016387136 -0.0016079684 -185.54165 0 1838675 -185.54165 -185.54165 -0.0033324596 -0.0031604315 -0.0032974639 -0.0035394835 -185.54165 0 Loop time of 10.5785 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 = -185.541371333 -185.541651895 -185.541651895 Force two-norm initial, final = 0.281116 2.41265e-05 Force max component initial, final = 0.187183 1.47568e-05 Final line search alpha, max atom move = 1 1.47568e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3604 | 8.3604 | 8.3604 | 0.0 | 79.03 Neigh | 1.2432 | 1.2432 | 1.2432 | 0.0 | 11.75 Comm | 0.33479 | 0.33479 | 0.33479 | 0.0 | 3.16 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.20 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.01 Other | | 0.6178 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 304 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838675 -185.52372 -185.52372 6.2854484 -34.102706 21.783002 31.176049 -185.52372 0 1838700 -185.52387 -185.52387 0.3396699 0.08237884 0.19528273 0.74134812 -185.52387 0 1838800 -185.52389 -185.52389 0.30924888 0.71312813 1.9263732 -1.7117547 -185.52389 0 1838900 -185.52389 -185.52389 -0.034699543 -0.11474081 0.051913179 -0.041270995 -185.52389 0 1839000 -185.52389 -185.52389 0.12325803 0.10571969 0.071187098 0.19286729 -185.52389 0 1839100 -185.52389 -185.52389 0.00026147888 0.019670603 -0.034634094 0.015747927 -185.52389 0 1839200 -185.52389 -185.52389 1.3377017e-06 -7.7725882e-06 4.5511443e-06 7.234549e-06 -185.52389 0 1839279 -185.52389 -185.52389 -2.0207611e-06 -1.4837672e-06 -1.7095359e-06 -2.8689801e-06 -185.52389 0 Loop time of 7.8508 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.523721283 -185.523894639 -185.523894639 Force two-norm initial, final = 0.214388 2.67225e-08 Force max component initial, final = 0.142203 1.19624e-08 Final line search alpha, max atom move = 1 1.19624e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.13 | 7.13 | 7.13 | 0.0 | 90.82 Neigh | 0.16739 | 0.16739 | 0.16739 | 0.0 | 2.13 Comm | 0.10863 | 0.10863 | 0.10863 | 0.0 | 1.38 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.28 Other | | 0.4229 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 1839279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839279 -185.51319 -185.51319 7.6111367 -10.406885 12.064674 21.175621 -185.51319 0 1839300 -185.51325 -185.51325 1.6440331 3.334933 1.9167795 -0.31961308 -185.51325 0 1839400 -185.51326 -185.51326 -0.14506317 -0.93240739 0.94038185 -0.44316396 -185.51326 0 1839500 -185.51326 -185.51326 0.0028740785 -0.078561444 0.072484409 0.014699271 -185.51326 0 1839600 -185.51326 -185.51326 0.00037346396 0.00082419232 -0.0012699395 0.001566139 -185.51326 0 1839700 -185.51326 -185.51326 3.533625e-05 8.0417835e-05 3.2299521e-06 2.2360961e-05 -185.51326 0 1839732 -185.51326 -185.51326 -2.3271634e-06 -5.2036934e-07 -5.4674074e-06 -9.9371335e-07 -185.51326 0 Loop time of 5.89153 on 1 procs for 453 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.513189526 -185.513263752 -185.513263752 Force two-norm initial, final = 0.111733 5.0663e-08 Force max component initial, final = 0.088304 2.28e-08 Final line search alpha, max atom move = 0.5 1.14e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9071 | 4.9071 | 4.9071 | 0.0 | 83.29 Neigh | 0.47491 | 0.47491 | 0.47491 | 0.0 | 8.06 Comm | 0.1446 | 0.1446 | 0.1446 | 0.0 | 2.45 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.021297 | 0.021297 | 0.021297 | 0.0 | 0.36 Other | | 0.3434 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839732 -185.51024 -185.51024 0.78323482 -7.8892913 2.6059273 7.6330684 -185.51024 0 1839800 -185.51025 -185.51025 -0.97017144 -1.1781748 -0.2122337 -1.5201058 -185.51025 0 1839900 -185.51025 -185.51025 0.12054732 0.21108912 0.0064364439 0.1441164 -185.51025 0 1840000 -185.51025 -185.51025 0.15205198 0.21415079 0.10511461 0.13689055 -185.51025 0 1840100 -185.51025 -185.51025 -0.20985791 -0.23267727 -0.030572729 -0.36632372 -185.51025 0 1840195 -185.51025 -185.51025 0.0011865172 -0.00067979923 0.00371187 0.00052748067 -185.51025 0 Loop time of 5.83072 on 1 procs for 463 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 = -185.510235474 -185.510249564 -185.510249564 Force two-norm initial, final = 0.0474493 2.7211e-05 Force max component initial, final = 0.0329011 1.54803e-05 Final line search alpha, max atom move = 1 1.54803e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.153 | 5.153 | 5.153 | 0.0 | 88.38 Neigh | 0.092196 | 0.092196 | 0.092196 | 0.0 | 1.58 Comm | 0.11762 | 0.11762 | 0.11762 | 0.0 | 2.02 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.02 Other | | 0.4667 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840195 -185.51432 -185.51432 -11.688947 -5.5192774 -6.5743801 -22.973183 -185.51432 0 1840200 -185.51433 -185.51433 7.7069779 4.4675421 5.0471561 13.606235 -185.51433 0 1840300 -185.51436 -185.51436 -0.67710995 -1.4182582 -1.2624495 0.64937788 -185.51436 0 1840400 -185.51436 -185.51436 -0.25934645 -0.40502579 -0.37796131 0.0049477437 -185.51436 0 1840500 -185.51436 -185.51436 -0.063835892 0.062344 -0.094100125 -0.15975155 -185.51436 0 1840600 -185.51437 -185.51437 0.0051946986 -0.096853639 0.19249841 -0.080060672 -185.51437 0 1840700 -185.51437 -185.51437 0.00063845126 -0.0044687136 0.0043825348 0.0020015326 -185.51437 0 1840800 -185.51437 -185.51437 4.9431719e-05 0.0001074721 0.00013071524 -8.9892181e-05 -185.51437 0 1840900 -185.51437 -185.51437 4.6334759e-09 -1.273209e-07 2.0786768e-07 -6.6646352e-08 -185.51437 0 1840901 -185.51437 -185.51437 4.6334759e-09 -1.273209e-07 2.0786768e-07 -6.6646352e-08 -185.51437 0 Loop time of 9.79273 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.514317564 -185.514365607 -185.514365607 Force two-norm initial, final = 0.10261 4.34309e-09 Force max component initial, final = 0.0958103 9.27613e-10 Final line search alpha, max atom move = 0.5 4.63806e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2057 | 8.2057 | 8.2057 | 0.0 | 83.79 Neigh | 0.83674 | 0.83674 | 0.83674 | 0.0 | 8.54 Comm | 0.30195 | 0.30195 | 0.30195 | 0.0 | 3.08 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 0.01 Other | | 0.4466 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 207 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 : 1840901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840901 -185.52532 -185.52532 -7.8727734 9.5137002 -14.898785 -18.233235 -185.52532 0 1841000 -185.52539 -185.52539 -0.042427827 0.15546506 -0.12357977 -0.15916877 -185.52539 0 1841100 -185.52539 -185.52539 -0.0097245268 0.030958055 -0.017317705 -0.042813931 -185.52539 0 1841200 -185.52539 -185.52539 0.011687481 0.020623914 0.00031872273 0.014119805 -185.52539 0 1841300 -185.52539 -185.52539 0.00027872304 -0.0013252376 -0.00099068186 0.0031520886 -185.52539 0 1841326 -185.52539 -185.52539 0.0011283899 0.0014211881 0.0013647923 0.00059918938 -185.52539 0 Loop time of 5.41557 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 = -185.525319252 -185.525385776 -185.525385776 Force two-norm initial, final = 0.107079 1.0867e-05 Force max component initial, final = 0.0760347 5.92576e-06 Final line search alpha, max atom move = 1 5.92576e-06 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7324 | 4.7324 | 4.7324 | 0.0 | 87.38 Neigh | 0.12056 | 0.12056 | 0.12056 | 0.0 | 2.23 Comm | 0.14089 | 0.14089 | 0.14089 | 0.0 | 2.60 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.02 Other | | 0.4207 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841326 -185.54261 -185.54261 -5.9735249 32.225691 -22.161722 -27.984544 -185.54261 0 1841400 -185.54276 -185.54276 1.2659233 2.3926241 1.9932661 -0.58812027 -185.54276 0 1841500 -185.54278 -185.54278 0.63679043 1.3526146 1.3781906 -0.82043389 -185.54278 0 1841600 -185.54278 -185.54278 0.29717362 0.39546067 0.36106824 0.13499196 -185.54278 0 1841700 -185.54279 -185.54279 -0.075753571 -0.24764611 -0.099375972 0.11976137 -185.54279 0 1841800 -185.54279 -185.54279 0.002599265 -0.0019358164 0.040615315 -0.030881704 -185.54279 0 1841900 -185.54279 -185.54279 0.079942728 0.086325155 0.079424835 0.074078192 -185.54279 0 1842000 -185.54279 -185.54279 -0.0012138417 -0.001869596 -0.0023835661 0.00061163691 -185.54279 0 1842099 -185.54279 -185.54279 -1.9416802e-05 -1.9435691e-05 -1.8501982e-05 -2.0312732e-05 -185.54279 0 Loop time of 11.0462 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.542605852 -185.542791815 -185.542791815 Force two-norm initial, final = 0.201908 3.78886e-07 Force max component initial, final = 0.134376 8.47055e-08 Final line search alpha, max atom move = 0.5 4.23528e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7737 | 8.7737 | 8.7737 | 0.0 | 79.43 Neigh | 1.3485 | 1.3485 | 1.3485 | 0.0 | 12.21 Comm | 0.35966 | 0.35966 | 0.35966 | 0.0 | 3.26 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.021927 | 0.021927 | 0.021927 | 0.0 | 0.20 Other | | 0.5421 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 289 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842099 -185.56511 -185.56511 -1.7720209 47.254898 -30.386995 -22.183966 -185.56511 0 1842100 -185.56516 -185.56516 2.0970655 1.3789742 -3.4335644 8.3457868 -185.56516 0 1842200 -185.56532 -185.56532 0.46473197 0.86945838 0.1200819 0.40465564 -185.56532 0 1842300 -185.56533 -185.56533 -0.18496261 -0.10601007 -0.21584074 -0.23303703 -185.56533 0 1842400 -185.56533 -185.56533 -0.074777357 0.11972319 -0.095636391 -0.24841887 -185.56533 0 1842500 -185.56533 -185.56533 -0.0083974161 0.02762209 -0.033722419 -0.01909192 -185.56533 0 1842600 -185.56533 -185.56533 -0.036853022 -0.019676397 -0.075314102 -0.015568566 -185.56533 0 1842700 -185.56533 -185.56533 -0.0010189284 -0.001758539 -0.0032566368 0.0019583905 -185.56533 0 1842728 -185.56533 -185.56533 -0.00023290384 -0.00040991623 -0.00074549949 0.00045670419 -185.56533 0 Loop time of 8.00395 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.565112938 -185.56532724 -185.56532724 Force two-norm initial, final = 0.253457 4.63756e-06 Force max component initial, final = 0.197034 3.10898e-06 Final line search alpha, max atom move = 1 3.10898e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3569 | 7.3569 | 7.3569 | 0.0 | 91.92 Neigh | 0.10472 | 0.10472 | 0.10472 | 0.0 | 1.31 Comm | 0.09502 | 0.09502 | 0.09502 | 0.0 | 1.19 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.02 Other | | 0.4458 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842728 -185.59001 -185.59001 -2.5961705 54.99891 -36.275455 -26.511966 -185.59001 0 1842800 -185.59028 -185.59028 -0.76956771 -1.8237274 -0.67140585 0.18643016 -185.59028 0 1842900 -185.59029 -185.59029 -0.13189457 -0.010792283 -0.086365612 -0.2985258 -185.59029 0 1843000 -185.59029 -185.59029 0.12097974 0.11541761 0.24196148 0.00556014 -185.59029 0 1843100 -185.59029 -185.59029 0.1109645 0.73110664 -0.1167383 -0.28147482 -185.59029 0 1843200 -185.59029 -185.59029 0.0070190668 -0.015421341 -0.074566414 0.11104496 -185.59029 0 1843300 -185.59029 -185.59029 0.051825469 -0.0061444634 0.060880206 0.10074066 -185.59029 0 1843400 -185.59029 -185.59029 0.019099337 0.0282446 0.0099561117 0.0190973 -185.59029 0 1843457 -185.59029 -185.59029 -0.0001835256 -0.0024264342 0.00091616738 0.00095969003 -185.59029 0 Loop time of 9.44991 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.590007846 -185.590288936 -185.590288936 Force two-norm initial, final = 0.297789 1.30463e-05 Force max component initial, final = 0.229319 1.01136e-05 Final line search alpha, max atom move = 1 1.01136e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.371 | 8.371 | 8.371 | 0.0 | 88.58 Neigh | 0.17167 | 0.17167 | 0.17167 | 0.0 | 1.82 Comm | 0.26947 | 0.26947 | 0.26947 | 0.0 | 2.85 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0015121 | 0.0015121 | 0.0015121 | 0.0 | 0.02 Other | | 0.636 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 1843457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843457 -185.61392 -185.61392 -2.0969323 61.414768 -42.476953 -25.228612 -185.61392 0 1843500 -185.61419 -185.61419 0.43821126 1.1706497 -0.94593707 1.0899212 -185.61419 0 1843600 -185.6142 -185.6142 -0.018839749 -0.026562692 -0.012631449 -0.017325106 -185.6142 0 1843700 -185.6142 -185.6142 0.084224932 0.085838015 0.19849774 -0.031660956 -185.6142 0 1843800 -185.6142 -185.6142 0.023732143 -0.025922337 0.070415146 0.02670362 -185.6142 0 1843900 -185.6142 -185.6142 0.0026340764 0.0049674119 -0.0046403136 0.007575131 -185.6142 0 1844000 -185.6142 -185.6142 -0.0024953073 0.00055513839 -0.010417677 0.0023766162 -185.6142 0 1844100 -185.6142 -185.6142 0.00019543694 9.3558581e-07 0.0013133154 -0.00072794015 -185.6142 0 1844200 -185.6142 -185.6142 7.281529e-05 0.00013062751 -4.2170999e-06 9.2035461e-05 -185.6142 0 1844262 -185.6142 -185.6142 -1.539114e-06 -3.3620178e-06 -5.6817249e-07 -6.8715181e-07 -185.6142 0 Loop time of 10.2157 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.613916602 -185.614199143 -185.614199143 Force two-norm initial, final = 0.330047 1.61675e-08 Force max component initial, final = 0.256064 1.40123e-08 Final line search alpha, max atom move = 1 1.40123e-08 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.196 | 9.196 | 9.196 | 0.0 | 90.02 Neigh | 0.19266 | 0.19266 | 0.19266 | 0.0 | 1.89 Comm | 0.20205 | 0.20205 | 0.20205 | 0.0 | 1.98 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.021988 | 0.021988 | 0.021988 | 0.0 | 0.22 Other | | 0.6027 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 1844262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844262 -185.63354 -185.63354 -6.6501559 59.777748 -47.470361 -32.257855 -185.63354 0 1844300 -185.63379 -185.63379 -0.81758092 -1.2472927 -0.57267883 -0.63277124 -185.63379 0 1844400 -185.63381 -185.63381 -0.12061756 -0.10025263 -0.2053896 -0.056210452 -185.63381 0 1844500 -185.63381 -185.63381 -0.05376847 -0.11361709 -0.089585808 0.041897487 -185.63381 0 1844600 -185.63381 -185.63381 -0.064184834 -0.10291868 -0.038769021 -0.050866795 -185.63381 0 1844700 -185.63381 -185.63381 0.00048754233 -0.0017448376 0.0022721869 0.00093527772 -185.63381 0 1844800 -185.63381 -185.63381 -0.00023759392 -0.0018494794 0.002347641 -0.0012109433 -185.63381 0 1844887 -185.63381 -185.63381 -1.0160818e-05 0.00016066737 1.7708183e-05 -0.000208858 -185.63381 0 Loop time of 8.14228 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.633544888 -185.633807237 -185.633807237 Force two-norm initial, final = 0.346503 1.1079e-06 Force max component initial, final = 0.249234 8.70868e-07 Final line search alpha, max atom move = 1 8.70868e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2337 | 7.2337 | 7.2337 | 0.0 | 88.84 Neigh | 0.26205 | 0.26205 | 0.26205 | 0.0 | 3.22 Comm | 0.17897 | 0.17897 | 0.17897 | 0.0 | 2.20 Output | 0.016493 | 0.016493 | 0.016493 | 0.0 | 0.20 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.02 Other | | 0.4497 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 77 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 : 1844887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844887 -185.64506 -185.64506 -3.7765584 58.126681 -50.491805 -18.964551 -185.64506 0 1844900 -185.64519 -185.64519 -0.0007378372 0.25739087 0.73352126 -0.99312565 -185.64519 0 1845000 -185.64521 -185.64521 0.66306965 0.33363157 1.39329 0.26228737 -185.64521 0 1845100 -185.64521 -185.64521 0.13377742 0.2985493 0.058957271 0.043825675 -185.64521 0 1845200 -185.64521 -185.64521 -0.10368115 -0.12976409 -0.1384482 -0.042831167 -185.64521 0 1845300 -185.64521 -185.64521 -0.17288159 -0.18937944 -0.18928664 -0.1399787 -185.64521 0 1845400 -185.64521 -185.64521 0.00043717105 0.00045631659 0.00046585282 0.00038934374 -185.64521 0 1845481 -185.64521 -185.64521 -1.2795291e-05 -4.8772378e-06 -1.2840255e-05 -2.066838e-05 -185.64521 0 Loop time of 7.5047 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.645061447 -185.645210063 -185.645210063 Force two-norm initial, final = 0.330975 1.1365e-07 Force max component initial, final = 0.242336 8.61727e-08 Final line search alpha, max atom move = 1 8.61727e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5738 | 6.5738 | 6.5738 | 0.0 | 87.60 Neigh | 0.1555 | 0.1555 | 0.1555 | 0.0 | 2.07 Comm | 0.21905 | 0.21905 | 0.21905 | 0.0 | 2.92 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.02 Other | | 0.5549 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 1845481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845481 -185.64492 -185.64492 0.19897069 52.038715 -51.604774 0.16297125 -185.64492 0 1845500 -185.645 -185.645 -0.18734587 0.26533833 -0.37879261 -0.44858334 -185.645 0 1845600 -185.645 -185.645 -0.34300448 -0.43265086 -0.55645397 -0.039908602 -185.645 0 1845700 -185.645 -185.645 -0.01198507 0.051769931 -0.050986461 -0.036738678 -185.645 0 1845800 -185.645 -185.645 -0.00024471904 -0.0012640437 0.0016660511 -0.0011361646 -185.645 0 1845900 -185.645 -185.645 -2.8921132e-05 8.8176136e-05 -0.00051270065 0.00033776111 -185.645 0 1846000 -185.645 -185.645 -5.2553185e-06 -4.8985872e-06 -7.1050034e-06 -3.762365e-06 -185.645 0 1846100 -185.645 -185.645 1.1253259e-07 1.6648287e-07 -1.2784868e-07 2.9896358e-07 -185.645 0 1846180 -185.645 -185.645 -3.4179087e-11 1.4437053e-09 -1.0048991e-09 -5.413435e-10 -185.645 0 Loop time of 8.69731 on 1 procs for 699 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 = -185.644918104 -185.644997428 -185.644997428 Force two-norm initial, final = 0.305577 1.02405e-11 Force max component initial, final = 0.216948 6.01675e-12 Final line search alpha, max atom move = 1 6.01675e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7748 | 7.7748 | 7.7748 | 0.0 | 89.39 Neigh | 0.067326 | 0.067326 | 0.067326 | 0.0 | 0.77 Comm | 0.23088 | 0.23088 | 0.23088 | 0.0 | 2.65 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.017762 | 0.017762 | 0.017762 | 0.0 | 0.20 Other | | 0.6063 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846180 -185.63035 -185.63035 5.0652836 41.745268 -50.688605 24.139187 -185.63035 0 1846200 -185.6305 -185.6305 0.3133178 0.16218678 0.36752588 0.41024076 -185.6305 0 1846300 -185.63052 -185.63052 -0.2153547 0.052718406 0.80152152 -1.500304 -185.63052 0 1846400 -185.63052 -185.63052 -0.0056809197 0.050303009 -0.016848849 -0.050496919 -185.63052 0 1846500 -185.63052 -185.63052 0.099696123 0.046006526 0.15304302 0.10003882 -185.63052 0 1846600 -185.63052 -185.63052 0.00016489935 0.00038583664 0.00073154558 -0.00062268415 -185.63052 0 1846700 -185.63052 -185.63052 1.994464e-06 -1.8282401e-05 1.56408e-05 8.6249928e-06 -185.63052 0 1846800 -185.63052 -185.63052 1.7407403e-07 1.7204725e-07 4.7887266e-07 -1.2869783e-07 -185.63052 0 1846839 -185.63052 -185.63052 -1.1238899e-08 2.0021155e-07 -9.4161254e-08 -1.3976699e-07 -185.63052 0 Loop time of 8.36856 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.630350387 -185.630517527 -185.630517527 Force two-norm initial, final = 0.292388 1.10309e-09 Force max component initial, final = 0.211319 8.34495e-10 Final line search alpha, max atom move = 1 8.34495e-10 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.288 | 7.288 | 7.288 | 0.0 | 87.09 Neigh | 0.28483 | 0.28483 | 0.28483 | 0.0 | 3.40 Comm | 0.18999 | 0.18999 | 0.18999 | 0.0 | 2.27 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.26 Other | | 0.5837 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 1846839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846839 -185.60011 -185.60011 4.2331524 25.603382 -49.896379 36.992454 -185.60011 0 1846900 -185.6005 -185.6005 0.68849018 -0.75808661 1.2541216 1.5694355 -185.6005 0 1847000 -185.60051 -185.60051 -0.0022491054 -0.042977647 -0.11532512 0.15155545 -185.60051 0 1847100 -185.60051 -185.60051 -0.0052592956 -0.02842167 0.029391784 -0.016748001 -185.60051 0 1847200 -185.60051 -185.60051 0.010305034 -0.013961498 -0.045450203 0.090326802 -185.60051 0 1847300 -185.60051 -185.60051 0.0019250258 0.0018577695 0.0014679648 0.0024493432 -185.60051 0 1847400 -185.60051 -185.60051 3.9437007e-05 -3.2964384e-05 6.8462546e-05 8.281286e-05 -185.60051 0 1847500 -185.60051 -185.60051 1.6434382e-06 3.456918e-06 4.8103624e-06 -3.3369658e-06 -185.60051 0 1847589 -185.60051 -185.60051 -8.0712458e-10 -6.262798e-09 -6.6542668e-09 1.0495691e-08 -185.60051 0 Loop time of 9.7582 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.600105653 -185.600511689 -185.600511689 Force two-norm initial, final = 0.283026 1.39998e-09 Force max component initial, final = 0.208025 2.68833e-10 Final line search alpha, max atom move = 0.5 1.34417e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1919 | 8.1919 | 8.1919 | 0.0 | 83.95 Neigh | 0.57618 | 0.57618 | 0.57618 | 0.0 | 5.90 Comm | 0.30418 | 0.30418 | 0.30418 | 0.0 | 3.12 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0015624 | 0.0015624 | 0.0015624 | 0.0 | 0.02 Other | | 0.6842 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 1847589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847589 -185.5542 -185.5542 15.651161 12.406404 -43.612836 78.159914 -185.5542 0 1847600 -185.555 -185.555 -7.2999374 -3.047834 -8.4651609 -10.386817 -185.555 0 1847700 -185.55526 -185.55526 -0.90351771 -0.77093712 -0.71816754 -1.2214485 -185.55526 0 1847800 -185.55527 -185.55527 -0.37645972 -0.14889564 -0.74591669 -0.23456684 -185.55527 0 1847900 -185.55527 -185.55527 -0.032250347 -0.03368063 -0.051225955 -0.011844456 -185.55527 0 1848000 -185.55527 -185.55527 -0.0011558224 0.0053215128 -0.0028375608 -0.0059514194 -185.55527 0 1848015 -185.55527 -185.55527 0.0011519727 0.0023131622 0.0016464323 -0.0005036763 -185.55527 0 Loop time of 5.90617 on 1 procs for 426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.554198708 -185.555271191 -185.555271191 Force two-norm initial, final = 0.382154 1.73546e-05 Force max component initial, final = 0.325872 9.64513e-06 Final line search alpha, max atom move = 1 9.64513e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4955 | 4.4955 | 4.4955 | 0.0 | 76.11 Neigh | 0.74258 | 0.74258 | 0.74258 | 0.0 | 12.57 Comm | 0.21695 | 0.21695 | 0.21695 | 0.0 | 3.67 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.02 Other | | 0.4501 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1848015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848015 -185.49486 -185.49486 14.367468 -6.1170737 -40.110629 89.330106 -185.49486 0 1848100 -185.49645 -185.49645 1.4263879 3.08558 -2.1282339 3.3218177 -185.49645 0 1848200 -185.49652 -185.49652 -0.056862281 -0.24277208 0.56712321 -0.49493798 -185.49652 0 1848300 -185.49652 -185.49652 -0.093787054 -0.11398617 -0.027274995 -0.1401 -185.49652 0 1848400 -185.49652 -185.49652 0.04407759 -0.021020255 0.13056338 0.022689639 -185.49652 0 1848500 -185.49652 -185.49652 0.012999432 0.026001508 0.0045165491 0.0084802377 -185.49652 0 1848600 -185.49652 -185.49652 0.0020324874 -0.0036156915 0.0040016854 0.0057114682 -185.49652 0 1848700 -185.49652 -185.49652 0.0036903387 0.0058071808 0.0022550722 0.0030087632 -185.49652 0 1848786 -185.49652 -185.49652 1.3948801e-07 -7.3798839e-06 -4.8923358e-06 1.2690684e-05 -185.49652 0 Loop time of 10.3363 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.494864927 -185.496524128 -185.496524128 Force two-norm initial, final = 0.417406 5.16373e-07 Force max component initial, final = 0.372494 1.25948e-07 Final line search alpha, max atom move = 0.5 6.29739e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0319 | 9.0319 | 9.0319 | 0.0 | 87.38 Neigh | 0.41183 | 0.41183 | 0.41183 | 0.0 | 3.98 Comm | 0.25682 | 0.25682 | 0.25682 | 0.0 | 2.48 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.021909 | 0.021909 | 0.021909 | 0.0 | 0.21 Other | | 0.6136 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 158 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848786 -185.42544 -185.42544 22.098377 -13.669266 -30.607177 110.57158 -185.42544 0 1848800 -185.42724 -185.42724 -15.179512 -40.509754 0.040292399 -5.0690736 -185.42724 0 1848900 -185.42768 -185.42768 1.862377 -0.11418164 1.2386376 4.462675 -185.42768 0 1849000 -185.42773 -185.42773 -1.4714075 -1.64897 -0.075528322 -2.6897242 -185.42773 0 1849100 -185.42774 -185.42774 -0.0018408737 0.11032783 -0.37925455 0.2634041 -185.42774 0 1849200 -185.42774 -185.42774 0.074662682 0.10363445 0.045394178 0.074959415 -185.42774 0 1849300 -185.42774 -185.42774 0.086985171 -0.014441467 0.18180575 0.093591233 -185.42774 0 1849400 -185.42774 -185.42774 0.078184022 0.023986392 0.10712834 0.10343733 -185.42774 0 1849500 -185.42774 -185.42774 0.008261553 -0.017516622 -0.06578873 0.10809001 -185.42774 0 1849600 -185.42774 -185.42774 0.0019591502 0.00024938985 0.0040318655 0.0015961953 -185.42774 0 1849700 -185.42774 -185.42774 1.4895444e-06 2.6509389e-05 -4.6288362e-05 2.4247606e-05 -185.42774 0 1849800 -185.42774 -185.42774 3.3017179e-08 -6.42575e-08 1.0318941e-07 6.0119629e-08 -185.42774 0 1849853 -185.42774 -185.42774 -1.4388287e-09 -1.0940239e-09 -3.7832092e-09 5.6074711e-10 -185.42774 0 Loop time of 14.1304 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.425435439 -185.427736609 -185.427736609 Force two-norm initial, final = 0.491981 2.09485e-11 Force max component initial, final = 0.461152 1.5783e-11 Final line search alpha, max atom move = 1 1.5783e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.027 | 12.027 | 12.027 | 0.0 | 85.12 Neigh | 0.86024 | 0.86024 | 0.86024 | 0.0 | 6.09 Comm | 0.28503 | 0.28503 | 0.28503 | 0.0 | 2.02 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0022202 | 0.0022202 | 0.0022202 | 0.0 | 0.02 Other | | 0.9553 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22464 ave 22464 max 22464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22464 Ave neighs/atom = 193.655 Neighbor list builds = 174 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849853 -185.34959 -185.34959 32.780365 -29.575923 -23.995401 151.91242 -185.34959 0 1849900 -185.35259 -185.35259 7.0662455 6.5776931 11.436851 3.1841921 -185.35259 0 1850000 -185.35274 -185.35274 0.49689484 -0.52353107 -1.4039848 3.4182004 -185.35274 0 1850100 -185.35278 -185.35278 -0.20648695 0.20505579 -0.024942852 -0.79957378 -185.35278 0 1850200 -185.35279 -185.35279 -0.41666737 -0.046862864 -0.69748481 -0.50565444 -185.35279 0 1850300 -185.35279 -185.35279 0.00022022459 -0.0085770361 0.0076186967 0.0016190132 -185.35279 0 1850400 -185.35279 -185.35279 0.010251971 0.0070815837 0.0089604239 0.014713907 -185.35279 0 1850485 -185.35279 -185.35279 -0.00035800345 -0.00031266531 -0.00017880229 -0.00058254274 -185.35279 0 Loop time of 9.26748 on 1 procs for 632 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.349588871 -185.352791586 -185.352791586 Force two-norm initial, final = 0.66273 2.87539e-06 Force max component initial, final = 0.633697 2.42943e-06 Final line search alpha, max atom move = 1 2.42943e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9543 | 6.9543 | 6.9543 | 0.0 | 75.04 Neigh | 1.4007 | 1.4007 | 1.4007 | 0.0 | 15.11 Comm | 0.328 | 0.328 | 0.328 | 0.0 | 3.54 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.01 Other | | 0.583 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 283 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850485 -185.27226 -185.27226 35.837419 -26.444042 -19.929124 153.88542 -185.27226 0 1850500 -185.2749 -185.2749 -39.108348 -1.833624 -51.820372 -63.671048 -185.2749 0 1850600 -185.27567 -185.27567 4.783742 0.44614551 0.10614803 13.798932 -185.27567 0 1850700 -185.27574 -185.27574 1.4685257 1.949484 2.2936285 0.16246453 -185.27574 0 1850800 -185.27576 -185.27576 1.4840393 2.2658962 1.9644156 0.22180602 -185.27576 0 1850900 -185.27576 -185.27576 0.18524172 0.15529399 0.25124127 0.1491899 -185.27576 0 1851000 -185.27576 -185.27576 0.0027080584 0.0033067958 0.0017224376 0.0030949418 -185.27576 0 1851034 -185.27576 -185.27576 0.0011514936 0.001511276 0.0011004198 0.00084278499 -185.27576 0 Loop time of 9.2989 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 = -185.272259784 -185.275761386 -185.275761386 Force two-norm initial, final = 0.666879 1.4138e-05 Force max component initial, final = 0.642122 6.30981e-06 Final line search alpha, max atom move = 1 6.30981e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3645 | 6.3645 | 6.3645 | 0.0 | 68.44 Neigh | 2.0503 | 2.0503 | 2.0503 | 0.0 | 22.05 Comm | 0.38743 | 0.38743 | 0.38743 | 0.0 | 4.17 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.23 Other | | 0.4749 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 500 Dangerous builds = 421 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851034 -185.19737 -185.19737 33.155242 -39.289214 -22.064659 160.8196 -185.19737 0 1851100 -185.20061 -185.20061 4.2389313 6.3178747 4.1015005 2.2974186 -185.20061 0 1851200 -185.20069 -185.20069 -1.8144308 -2.9455111 -3.3731075 0.87532631 -185.20069 0 1851300 -185.20073 -185.20073 -0.80878597 -1.7470299 -1.434381 0.75505308 -185.20073 0 1851400 -185.20073 -185.20073 0.57795494 0.38440756 0.64345845 0.7059988 -185.20073 0 1851500 -185.20073 -185.20073 -0.037449266 0.14732955 -0.15891403 -0.10076332 -185.20073 0 1851600 -185.20073 -185.20073 0.00057446802 0.0023771065 0.00049869917 -0.0011524016 -185.20073 0 1851700 -185.20073 -185.20073 -2.0505985e-05 -8.3862227e-05 -0.00046800909 0.00049035337 -185.20073 0 1851780 -185.20073 -185.20073 -1.16399e-05 -1.474365e-05 -1.1852018e-05 -8.3240327e-06 -185.20073 0 Loop time of 11.0669 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.197369979 -185.200733872 -185.200733872 Force two-norm initial, final = 0.706376 9.25051e-08 Force max component initial, final = 0.671318 6.15795e-08 Final line search alpha, max atom move = 1 6.15795e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3322 | 8.3322 | 8.3322 | 0.0 | 75.29 Neigh | 1.7283 | 1.7283 | 1.7283 | 0.0 | 15.62 Comm | 0.43299 | 0.43299 | 0.43299 | 0.0 | 3.91 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.01 Other | | 0.5716 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 367 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851780 -185.12745 -185.12745 27.470698 -46.329957 -12.221807 140.96386 -185.12745 0 1851800 -185.12973 -185.12973 -15.974606 -12.762708 -11.064588 -24.096521 -185.12973 0 1851900 -185.1302 -185.1302 3.4987807 -0.75871761 0.12350211 11.131558 -185.1302 0 1852000 -185.13027 -185.13027 1.3282162 -0.17527101 -0.32437137 4.484291 -185.13027 0 1852100 -185.1303 -185.1303 0.7381038 -0.059223991 -0.031900332 2.3054357 -185.1303 0 1852200 -185.13031 -185.13031 -0.35592543 -0.094577292 -0.92082397 -0.052375037 -185.13031 0 1852300 -185.13031 -185.13031 0.11149937 0.075290441 0.039361116 0.21984657 -185.13031 0 1852400 -185.13031 -185.13031 -0.0014211992 0.00030481485 -0.0029608557 -0.0016075567 -185.13031 0 1852403 -185.13031 -185.13031 -0.0022628082 -8.3254904e-05 -0.0014827446 -0.0052224252 -185.13031 0 Loop time of 10.6838 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.127449839 -185.130312174 -185.130312174 Force two-norm initial, final = 0.630693 2.27342e-05 Force max component initial, final = 0.588645 2.18045e-05 Final line search alpha, max atom move = 1 2.18045e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0578 | 7.0578 | 7.0578 | 0.0 | 66.06 Neigh | 2.7121 | 2.7121 | 2.7121 | 0.0 | 25.39 Comm | 0.42628 | 0.42628 | 0.42628 | 0.0 | 3.99 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.02168 | 0.02168 | 0.02168 | 0.0 | 0.20 Other | | 0.4656 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 601 Dangerous builds = 538 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852403 -185.0644 -185.0644 18.98451 -52.831555 -9.7650511 119.55014 -185.0644 0 1852500 -185.06644 -185.06644 -4.235715 -3.8545723 -5.7030208 -3.1495519 -185.06644 0 1852600 -185.06648 -185.06648 0.82374073 1.2905733 1.5089081 -0.32825918 -185.06648 0 1852700 -185.06649 -185.06649 0.78693966 1.7081828 1.457399 -0.80476285 -185.06649 0 1852800 -185.0665 -185.0665 0.076865071 0.11380176 0.11451233 0.0022811218 -185.0665 0 1852900 -185.0665 -185.0665 0.068339273 0.032964224 0.25609378 -0.084040185 -185.0665 0 1853000 -185.0665 -185.0665 0.0042605286 0.008257507 0.0044231697 0.00010090925 -185.0665 0 1853100 -185.0665 -185.0665 0.0001726824 0.00040287136 0.0013595088 -0.001244333 -185.0665 0 1853127 -185.0665 -185.0665 -9.7015067e-05 -8.1690875e-05 -0.00011004966 -9.9304666e-05 -185.0665 0 Loop time of 10.8148 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.064400429 -185.066498063 -185.066498063 Force two-norm initial, final = 0.555711 1.53155e-06 Force max component initial, final = 0.499401 4.5978e-07 Final line search alpha, max atom move = 1 4.5978e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4571 | 8.4571 | 8.4571 | 0.0 | 78.20 Neigh | 1.2332 | 1.2332 | 1.2332 | 0.0 | 11.40 Comm | 0.32636 | 0.32636 | 0.32636 | 0.0 | 3.02 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.01 Other | | 0.7963 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 366 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853127 -185.00912 -185.00912 12.151651 -56.193037 -7.3356828 99.983671 -185.00912 0 1853200 -185.01056 -185.01056 1.7346401 2.2647955 1.2439071 1.6952176 -185.01056 0 1853300 -185.01063 -185.01063 0.47993293 0.42633228 0.11290133 0.90056518 -185.01063 0 1853400 -185.01063 -185.01063 0.26749883 0.50745028 0.12659406 0.16845215 -185.01063 0 1853500 -185.01063 -185.01063 -3.2808399e-05 -0.00027801064 0.001108696 -0.00092911058 -185.01063 0 1853519 -185.01063 -185.01063 0.00049039648 0.00097194416 -0.00051348736 0.0010127327 -185.01063 0 Loop time of 5.50226 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.009115561 -185.010629462 -185.010629462 Force two-norm initial, final = 0.487119 1.99529e-05 Force max component initial, final = 0.417754 4.23067e-06 Final line search alpha, max atom move = 1 4.23067e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4087 | 4.4087 | 4.4087 | 0.0 | 80.12 Neigh | 0.6028 | 0.6028 | 0.6028 | 0.0 | 10.96 Comm | 0.077418 | 0.077418 | 0.077418 | 0.0 | 1.41 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.02 Other | | 0.4124 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 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 : 1853519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853519 -184.96325 -184.96325 10.782288 -45.542729 -7.6056066 85.495199 -184.96325 0 1853600 -184.96427 -184.96427 1.0389921 -2.5693679 2.1953172 3.4910271 -184.96427 0 1853700 -184.9643 -184.9643 0.10591425 0.10822689 0.11454347 0.094972378 -184.9643 0 1853800 -184.9643 -184.9643 0.11540653 0.1051305 -0.023460928 0.26455002 -184.9643 0 1853900 -184.9643 -184.9643 -0.04203941 -0.037673175 -0.071276918 -0.017168137 -184.9643 0 1853984 -184.9643 -184.9643 -0.00013016102 0.00052286824 8.4513104e-05 -0.0009978644 -184.9643 0 Loop time of 6.35684 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.963245784 -184.964300327 -184.964300327 Force two-norm initial, final = 0.411674 5.802e-06 Force max component initial, final = 0.357272 4.16934e-06 Final line search alpha, max atom move = 1 4.16934e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2793 | 5.2793 | 5.2793 | 0.0 | 83.05 Neigh | 0.55687 | 0.55687 | 0.55687 | 0.0 | 8.76 Comm | 0.19029 | 0.19029 | 0.19029 | 0.0 | 2.99 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.02 Other | | 0.3292 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 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 : 1853984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853984 -184.92772 -184.92772 11.156408 -30.556012 -5.4589297 69.484164 -184.92772 0 1854000 -184.92829 -184.92829 -1.3380026 -0.8584097 -2.2321305 -0.92346753 -184.92829 0 1854100 -184.92838 -184.92838 1.8449104 2.9914384 2.3344157 0.20887697 -184.92838 0 1854200 -184.92839 -184.92839 -0.0049387267 -0.087416792 -0.084866416 0.15746703 -184.92839 0 1854300 -184.92839 -184.92839 -0.083186626 -0.12839088 -0.063794547 -0.057374452 -184.92839 0 1854400 -184.92839 -184.92839 0.017084596 0.00035389535 0.024386298 0.026513595 -184.92839 0 1854500 -184.92839 -184.92839 0.00089877038 0.0026249757 0.0041070452 -0.0040357098 -184.92839 0 1854600 -184.92839 -184.92839 -0.00073117074 -0.00061031884 -0.0010462276 -0.00053696581 -184.92839 0 1854700 -184.92839 -184.92839 1.3207689e-06 -9.8090243e-06 9.6654835e-06 4.1058475e-06 -184.92839 0 1854800 -184.92839 -184.92839 2.0811877e-06 9.0260274e-06 1.3531065e-05 -1.631353e-05 -184.92839 0 1854900 -184.92839 -184.92839 -6.093711e-06 -8.0678559e-06 -8.1264762e-06 -2.0868008e-06 -184.92839 0 1855000 -184.92839 -184.92839 3.461888e-06 2.3316009e-06 1.7187756e-06 6.3352873e-06 -184.92839 0 1855078 -184.92839 -184.92839 6.0507501e-08 6.7345189e-08 6.305402e-08 5.1123294e-08 -184.92839 0 Loop time of 14.2395 on 1 procs for 1094 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.927722454 -184.928386541 -184.928386541 Force two-norm initial, final = 0.322399 2.98491e-09 Force max component initial, final = 0.290404 6.02569e-10 Final line search alpha, max atom move = 0.5 3.01284e-10 Iterations, force evaluations = 1094 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.367 | 12.367 | 12.367 | 0.0 | 86.85 Neigh | 0.58345 | 0.58345 | 0.58345 | 0.0 | 4.10 Comm | 0.43814 | 0.43814 | 0.43814 | 0.0 | 3.08 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.038878 | 0.038878 | 0.038878 | 0.0 | 0.27 Other | | 0.8111 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 135 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 : 1855078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855078 -184.90339 -184.90339 5.0948878 -24.523063 2.0605388 37.747188 -184.90339 0 1855100 -184.90364 -184.90364 -0.011108787 -0.51425515 2.7944841 -2.3135553 -184.90364 0 1855200 -184.90367 -184.90367 -0.024634117 -0.070661827 -0.11754381 0.11430329 -184.90367 0 1855300 -184.90367 -184.90367 -2.3248402 -1.6342154 -4.2769218 -1.0633835 -184.90367 0 1855400 -184.90367 -184.90367 0.054532824 0.045746914 -0.077968278 0.19581984 -184.90367 0 1855500 -184.90367 -184.90367 -0.0096059802 -0.013158414 -0.0071259351 -0.0085335912 -184.90367 0 1855600 -184.90367 -184.90367 -2.9164993e-05 -2.7049644e-05 -3.7091041e-05 -2.3354293e-05 -184.90367 0 1855700 -184.90367 -184.90367 -5.0972744e-05 -5.4659326e-05 -6.7977079e-05 -3.0281827e-05 -184.90367 0 1855800 -184.90367 -184.90367 3.8079294e-07 1.8158084e-06 -7.0024371e-07 2.6814097e-08 -184.90367 0 1855864 -184.90367 -184.90367 5.9165354e-08 4.1720041e-08 3.3590803e-08 1.0218522e-07 -184.90367 0 Loop time of 9.9897 on 1 procs for 786 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 = -184.903389438 -184.903674293 -184.903674293 Force two-norm initial, final = 0.19161 4.89362e-10 Force max component initial, final = 0.157788 4.27135e-10 Final line search alpha, max atom move = 1 4.27135e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8735 | 8.8735 | 8.8735 | 0.0 | 88.83 Neigh | 0.20811 | 0.20811 | 0.20811 | 0.0 | 2.08 Comm | 0.262 | 0.262 | 0.262 | 0.0 | 2.62 Output | 0.020662 | 0.020662 | 0.020662 | 0.0 | 0.21 Modify | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 0.02 Other | | 0.6237 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855864 -184.89106 -184.89106 4.6171921 -11.383751 2.0901822 23.145145 -184.89106 0 1855900 -184.89115 -184.89115 0.89948839 1.1610867 -3.4545478 4.9919263 -184.89115 0 1856000 -184.89115 -184.89115 0.54394253 0.76697208 0.95241084 -0.087555339 -184.89115 0 1856100 -184.89116 -184.89116 0.25647146 0.11775405 0.55729281 0.094367521 -184.89116 0 1856200 -184.89116 -184.89116 -0.32157374 -0.3784189 -0.27933616 -0.30696614 -184.89116 0 1856300 -184.89116 -184.89116 0.001921752 -0.00078657611 -0.0091175266 0.015669359 -184.89116 0 1856400 -184.89116 -184.89116 -0.00028674071 -0.00061325066 0.013524794 -0.013771765 -184.89116 0 1856500 -184.89116 -184.89116 0.003982324 0.0022849834 0.0078746872 0.0017873013 -184.89116 0 1856600 -184.89116 -184.89116 2.2989369e-05 -0.00098866969 -0.00072954763 0.0017871854 -184.89116 0 1856611 -184.89116 -184.89116 -6.7412579e-05 -0.00017448566 0.00059118392 -0.000618936 -184.89116 0 Loop time of 9.5287 on 1 procs for 747 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.89105949 -184.891156084 -184.891156084 Force two-norm initial, final = 0.109922 3.76684e-06 Force max component initial, final = 0.0967578 2.5874e-06 Final line search alpha, max atom move = 1 2.5874e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3471 | 8.3471 | 8.3471 | 0.0 | 87.60 Neigh | 0.23564 | 0.23564 | 0.23564 | 0.0 | 2.47 Comm | 0.24434 | 0.24434 | 0.24434 | 0.0 | 2.56 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.02 Other | | 0.6997 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856611 -184.89078 -184.89078 -9.9462388 -8.8309499 -6.6413641 -14.366402 -184.89078 0 1856700 -184.8908 -184.8908 -0.088559143 -0.22920359 -0.043111067 0.0066372239 -184.8908 0 1856800 -184.8908 -184.8908 0.021199993 0.043064041 -0.0045395051 0.025075443 -184.8908 0 1856900 -184.8908 -184.8908 -0.070083928 -0.053015279 -0.07753922 -0.079697285 -184.8908 0 1857000 -184.8908 -184.8908 -0.0031085658 -0.0491561 0.030191759 0.0096386437 -184.8908 0 1857088 -184.8908 -184.8908 -0.0024537259 -0.0049462852 0.00011228347 -0.002527176 -184.8908 0 Loop time of 6.13024 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.890781288 -184.890797472 -184.890797472 Force two-norm initial, final = 0.0760084 2.94467e-05 Force max component initial, final = 0.0600616 2.06778e-05 Final line search alpha, max atom move = 1 2.06778e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6383 | 5.6383 | 5.6383 | 0.0 | 91.98 Neigh | 0.10066 | 0.10066 | 0.10066 | 0.0 | 1.64 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 1.96 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.02 Other | | 0.2699 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 36 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 : 1857088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857088 -184.90301 -184.90301 3.5859661 24.696613 -1.8239868 -12.114728 -184.90301 0 1857100 -184.90305 -184.90305 -1.3170326 1.3688989 -2.9017813 -2.4182154 -184.90305 0 1857200 -184.90307 -184.90307 0.20293414 0.24968569 0.22127519 0.13784153 -184.90307 0 1857300 -184.90307 -184.90307 0.10603146 0.11336603 0.0850256 0.11970273 -184.90307 0 1857400 -184.90307 -184.90307 0.15172219 0.12787905 0.1295143 0.19777323 -184.90307 0 1857500 -184.90307 -184.90307 0.00022503951 0.00028788859 0.00030946051 7.7769412e-05 -184.90307 0 1857600 -184.90307 -184.90307 -0.00042495503 -0.00058175106 -0.00034760081 -0.0003455132 -184.90307 0 1857648 -184.90307 -184.90307 1.755568e-05 2.9883737e-05 6.8253481e-07 2.2100767e-05 -184.90307 0 Loop time of 7.34153 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.903009361 -184.903071951 -184.903071951 Force two-norm initial, final = 0.11631 1.76505e-07 Force max component initial, final = 0.10324 1.24912e-07 Final line search alpha, max atom move = 1 1.24912e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2113 | 6.2113 | 6.2113 | 0.0 | 84.61 Neigh | 0.63094 | 0.63094 | 0.63094 | 0.0 | 8.59 Comm | 0.11493 | 0.11493 | 0.11493 | 0.0 | 1.57 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.02 Other | | 0.3829 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 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 : 1857648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857648 -184.92714 -184.92714 -12.905336 20.443486 -12.979947 -46.179547 -184.92714 0 1857700 -184.92743 -184.92743 0.41386863 1.6229552 -1.1034295 0.72208023 -184.92743 0 1857800 -184.92745 -184.92745 -0.0893237 0.44170165 0.30544041 -1.0151132 -184.92745 0 1857900 -184.92745 -184.92745 0.33608396 0.54340907 0.25258757 0.21225525 -184.92745 0 1858000 -184.92745 -184.92745 -0.0071744493 -0.079642439 0.029893495 0.028225596 -184.92745 0 1858100 -184.92745 -184.92745 0.067959894 0.051465884 0.087017143 0.065396656 -184.92745 0 1858200 -184.92745 -184.92745 -0.00927314 -0.006533708 -0.013044899 -0.0082408126 -184.92745 0 1858287 -184.92745 -184.92745 0.0067707407 0.0034846542 0.013099464 0.0037281034 -184.92745 0 Loop time of 8.4284 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.927136578 -184.927452956 -184.927452956 Force two-norm initial, final = 0.220943 7.07135e-05 Force max component initial, final = 0.19305 5.47596e-05 Final line search alpha, max atom move = 1 5.47596e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2324 | 7.2324 | 7.2324 | 0.0 | 85.81 Neigh | 0.35252 | 0.35252 | 0.35252 | 0.0 | 4.18 Comm | 0.28706 | 0.28706 | 0.28706 | 0.0 | 3.41 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.02162 | 0.02162 | 0.02162 | 0.0 | 0.26 Other | | 0.5346 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 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 : 1858287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858287 -184.96216 -184.96216 -6.4376013 30.663846 6.819354 -56.796004 -184.96216 0 1858300 -184.96262 -184.96262 -6.6852804 -3.2111861 -11.792627 -5.0520279 -184.96262 0 1858400 -184.96272 -184.96272 -1.0730109 2.0815642 -1.9972283 -3.3033687 -184.96272 0 1858500 -184.96273 -184.96273 -0.2934414 -0.28223937 -0.42748096 -0.17060389 -184.96273 0 1858600 -184.96273 -184.96273 -0.044223042 0.0049503028 -0.097535891 -0.040083537 -184.96273 0 1858700 -184.96273 -184.96273 -0.0031983567 -0.0051317973 -0.00092304672 -0.0035402262 -184.96273 0 1858772 -184.96273 -184.96273 -0.0002356362 6.9475082e-05 -0.00011533207 -0.00066105163 -184.96273 0 Loop time of 6.60402 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.962160583 -184.96272973 -184.96272973 Force two-norm initial, final = 0.275698 3.63585e-06 Force max component initial, final = 0.237398 2.76334e-06 Final line search alpha, max atom move = 1 2.76334e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5414 | 5.5414 | 5.5414 | 0.0 | 83.91 Neigh | 0.43151 | 0.43151 | 0.43151 | 0.0 | 6.53 Comm | 0.2968 | 0.2968 | 0.2968 | 0.0 | 4.49 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.02 Other | | 0.3331 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858772 -185.00724 -185.00724 -9.7879624 39.805362 12.014697 -81.183945 -185.00724 0 1858800 -185.0081 -185.0081 -8.387473 4.3032225 -26.149062 -3.316579 -185.0081 0 1858900 -185.00823 -185.00823 0.11297255 0.0194487 0.40316815 -0.083699215 -185.00823 0 1859000 -185.00823 -185.00823 -0.19250375 -0.33586458 -0.081768164 -0.15987851 -185.00823 0 1859100 -185.00823 -185.00823 0.0025975569 0.021009297 0.025972204 -0.039188831 -185.00823 0 1859149 -185.00823 -185.00823 -3.4605683e-05 0.0016492629 -0.00027376734 -0.0014793126 -185.00823 0 Loop time of 5.18601 on 1 procs for 377 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 = -185.007238363 -185.008234809 -185.008234809 Force two-norm initial, final = 0.386573 1.15932e-05 Force max component initial, final = 0.339304 6.89092e-06 Final line search alpha, max atom move = 1 6.89092e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1791 | 4.1791 | 4.1791 | 0.0 | 80.58 Neigh | 0.43886 | 0.43886 | 0.43886 | 0.0 | 8.46 Comm | 0.22137 | 0.22137 | 0.22137 | 0.0 | 4.27 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.01 Other | | 0.3458 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 193.241 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859149 -185.06137 -185.06137 -14.661123 43.116205 11.161569 -98.261143 -185.06137 0 1859200 -185.06278 -185.06278 0.16132965 2.4104477 -6.1059222 4.1794634 -185.06278 0 1859300 -185.06288 -185.06288 -4.1948985 -4.4962775 -6.0596752 -2.0287429 -185.06288 0 1859400 -185.06291 -185.06291 -1.4999878 -2.0196575 -1.8458274 -0.63447838 -185.06291 0 1859500 -185.06292 -185.06292 0.18036449 0.26629911 0.27052176 0.0042726084 -185.06292 0 1859600 -185.06292 -185.06292 0.057576782 0.20349817 0.068101049 -0.098868876 -185.06292 0 1859700 -185.06292 -185.06292 -0.21823404 -0.13858922 -0.33342886 -0.18268405 -185.06292 0 1859800 -185.06292 -185.06292 -0.047562787 -0.051347892 -0.082391717 -0.0089487532 -185.06292 0 1859900 -185.06292 -185.06292 -0.0064963132 -0.033514211 0.029211387 -0.015186115 -185.06292 0 1860000 -185.06292 -185.06292 -0.00037010159 -6.6507282e-05 -0.00069253554 -0.00035126196 -185.06292 0 1860100 -185.06292 -185.06292 -7.0581459e-07 -2.7053671e-06 -1.8190499e-06 2.4069732e-06 -185.06292 0 1860200 -185.06292 -185.06292 -2.3669975e-06 -3.3690581e-06 -5.9149823e-07 -3.1404362e-06 -185.06292 0 1860239 -185.06292 -185.06292 1.149563e-07 8.9701828e-08 1.4423361e-07 1.1093347e-07 -185.06292 0 Loop time of 15.4828 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.061372859 -185.062922114 -185.062922114 Force two-norm initial, final = 0.457483 8.80063e-10 Force max component initial, final = 0.410623 6.0264e-10 Final line search alpha, max atom move = 1 6.0264e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.06 | 12.06 | 12.06 | 0.0 | 77.89 Neigh | 1.9279 | 1.9279 | 1.9279 | 0.0 | 12.45 Comm | 0.53805 | 0.53805 | 0.53805 | 0.0 | 3.48 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.002238 | 0.002238 | 0.002238 | 0.0 | 0.01 Other | | 0.9539 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 378 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860239 -185.12344 -185.12344 -25.131106 43.732229 6.8992463 -126.02479 -185.12344 0 1860300 -185.12558 -185.12558 2.7360829 1.635848 2.1203165 4.4520843 -185.12558 0 1860400 -185.12568 -185.12568 -1.3565729 -2.5304192 -2.6752485 1.1359489 -185.12568 0 1860500 -185.12571 -185.12571 -0.85245007 -1.7193207 -1.6383439 0.80031444 -185.12571 0 1860600 -185.12571 -185.12571 0.013759894 -1.1907961 0.44398487 0.7880909 -185.12571 0 1860700 -185.12572 -185.12572 0.10099925 0.056521299 0.034919955 0.2115565 -185.12572 0 1860800 -185.12572 -185.12572 -0.0817617 -0.14594748 -0.077395993 -0.021941623 -185.12572 0 1860900 -185.12572 -185.12572 -0.0044564551 -0.013241301 0.060063391 -0.060191455 -185.12572 0 1861000 -185.12572 -185.12572 0.00010233435 0.0017485138 -0.0016055483 0.00016403763 -185.12572 0 1861100 -185.12572 -185.12572 2.5160588e-06 -3.3058525e-06 3.8824942e-06 6.9715346e-06 -185.12572 0 1861200 -185.12572 -185.12572 2.9336843e-06 4.5120984e-06 -5.2356091e-07 4.8125154e-06 -185.12572 0 1861300 -185.12572 -185.12572 1.7007005e-08 1.4080688e-08 2.4214085e-08 1.2726242e-08 -185.12572 0 1861400 -185.12572 -185.12572 4.2838211e-09 5.5215432e-09 1.430034e-10 7.1869167e-09 -185.12572 0 1861500 -185.12572 -185.12572 -5.6340614e-10 -1.8713205e-09 -1.4368858e-09 1.6179879e-09 -185.12572 0 1861504 -185.12572 -185.12572 -2.6007749e-09 -1.3273507e-09 -1.4188718e-09 -5.0561022e-09 -185.12572 0 Loop time of 17.7566 on 1 procs for 1265 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 = -185.123440448 -185.1257171 -185.1257171 Force two-norm initial, final = 0.565459 2.43638e-11 Force max component initial, final = 0.52653 2.11278e-11 Final line search alpha, max atom move = 1 2.11278e-11 Iterations, force evaluations = 1265 2529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.719 | 14.719 | 14.719 | 0.0 | 82.89 Neigh | 1.5391 | 1.5391 | 1.5391 | 0.0 | 8.67 Comm | 0.52772 | 0.52772 | 0.52772 | 0.0 | 2.97 Output | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.00 Modify | 0.023032 | 0.023032 | 0.023032 | 0.0 | 0.13 Other | | 0.9477 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22460 ave 22460 max 22460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22460 Ave neighs/atom = 193.621 Neighbor list builds = 381 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861504 -185.19254 -185.19254 -35.301146 36.948045 2.8087376 -145.66022 -185.19254 0 1861600 -185.19547 -185.19547 -6.8274052 -5.0569329 -3.9834726 -11.44181 -185.19547 0 1861700 -185.19556 -185.19556 2.7514262 -0.31961984 1.7067389 6.8671596 -185.19556 0 1861800 -185.19558 -185.19558 -0.035536749 0.11875739 -0.42832026 0.20295262 -185.19558 0 1861900 -185.19559 -185.19559 -0.23221416 -0.12675921 -0.45527064 -0.11461263 -185.19559 0 1862000 -185.19559 -185.19559 -0.024393643 -0.30530531 -0.059777007 0.29190139 -185.19559 0 1862100 -185.19559 -185.19559 -0.00010716802 -0.0014489894 -0.010834263 0.011961749 -185.19559 0 1862200 -185.19559 -185.19559 -0.0004098664 -0.0023696927 -0.0015330647 0.0026731582 -185.19559 0 1862210 -185.19559 -185.19559 -6.7255947e-08 2.1414357e-05 -1.7698349e-05 -3.9177755e-06 -185.19559 0 Loop time of 10.3923 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.192541355 -185.195587657 -185.195587657 Force two-norm initial, final = 0.635914 5.41887e-07 Force max component initial, final = 0.608387 1.02774e-07 Final line search alpha, max atom move = 0.5 5.13868e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2756 | 8.2756 | 8.2756 | 0.0 | 79.63 Neigh | 1.2546 | 1.2546 | 1.2546 | 0.0 | 12.07 Comm | 0.34281 | 0.34281 | 0.34281 | 0.0 | 3.30 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.01 Other | | 0.5176 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 315 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862210 -185.26759 -185.26759 -20.869525 45.958576 25.212678 -133.77983 -185.26759 0 1862300 -185.27035 -185.27035 1.7525708 4.5425434 3.725149 -3.00998 -185.27035 0 1862400 -185.27054 -185.27054 -6.1616443 -7.7888699 -7.8213704 -2.8746925 -185.27054 0 1862500 -185.27059 -185.27059 -4.1832921 -5.2288057 -5.2899016 -2.0311689 -185.27059 0 1862600 -185.2706 -185.2706 1.0894537 1.563969 0.69656033 1.0078319 -185.2706 0 1862700 -185.27061 -185.27061 0.21993148 0.36683794 0.28093761 0.012018883 -185.27061 0 1862800 -185.27061 -185.27061 -0.14932685 -0.18301781 -0.21385722 -0.051105513 -185.27061 0 1862900 -185.27061 -185.27061 -0.0076391905 -0.0093216622 -0.0083765496 -0.0052193599 -185.27061 0 1863000 -185.27061 -185.27061 -0.00050652698 0.00225805 0.0013699815 -0.0051476125 -185.27061 0 1863100 -185.27061 -185.27061 -1.3536425e-06 -3.7205289e-05 1.4279768e-05 1.8864593e-05 -185.27061 0 1863200 -185.27061 -185.27061 -4.3576632e-07 -3.7458667e-07 -2.0324878e-07 -7.294635e-07 -185.27061 0 1863238 -185.27061 -185.27061 2.499713e-10 -3.5357502e-08 6.1477918e-08 -2.5370502e-08 -185.27061 0 Loop time of 15.8816 on 1 procs for 1028 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 = -185.267592409 -185.270610531 -185.270610531 Force two-norm initial, final = 0.608738 4.88796e-10 Force max component initial, final = 0.558521 2.5658e-10 Final line search alpha, max atom move = 1 2.5658e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.224 | 12.224 | 12.224 | 0.0 | 76.97 Neigh | 2.2477 | 2.2477 | 2.2477 | 0.0 | 14.15 Comm | 0.35775 | 0.35775 | 0.35775 | 0.0 | 2.25 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0021381 | 0.0021381 | 0.0021381 | 0.0 | 0.01 Other | | 1.049 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22485 ave 22485 max 22485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22485 Ave neighs/atom = 193.836 Neighbor list builds = 516 Dangerous builds = 417 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863238 -185.34472 -185.34472 -25.637752 35.962938 20.143646 -133.01984 -185.34472 0 1863300 -185.34751 -185.34751 10.447698 12.215937 8.1228676 11.004289 -185.34751 0 1863400 -185.34761 -185.34761 7.2781209 9.0260653 9.8422259 2.9660715 -185.34761 0 1863500 -185.34767 -185.34767 1.2513149 1.730755 1.7660042 0.25718539 -185.34767 0 1863600 -185.34768 -185.34768 -0.3798677 -0.35156355 -0.42871001 -0.35932955 -185.34768 0 1863700 -185.34768 -185.34768 -0.0051018473 0.019243365 -0.0066300481 -0.027918859 -185.34768 0 1863800 -185.34768 -185.34768 0.001306079 -0.057847695 -0.0020752845 0.063841217 -185.34768 0 1863860 -185.34768 -185.34768 -0.001020249 -0.0025704511 -0.002987974 0.0024976781 -185.34768 0 Loop time of 10.5257 on 1 procs for 622 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 = -185.344716221 -185.347684024 -185.347684024 Force two-norm initial, final = 0.590805 1.97192e-05 Force max component initial, final = 0.555168 1.24668e-05 Final line search alpha, max atom move = 1 1.24668e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1002 | 7.1002 | 7.1002 | 0.0 | 67.46 Neigh | 2.4374 | 2.4374 | 2.4374 | 0.0 | 23.16 Comm | 0.37957 | 0.37957 | 0.37957 | 0.0 | 3.61 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.01 Other | | 0.6068 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 540 Dangerous builds = 485 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863860 -185.42005 -185.42005 -20.878569 35.522269 27.996742 -126.15472 -185.42005 0 1863900 -185.42263 -185.42263 1.0925619 3.3845134 10.707334 -10.814161 -185.42263 0 1864000 -185.42275 -185.42275 5.0992398 10.077804 9.4078607 -4.1879452 -185.42275 0 1864100 -185.4228 -185.4228 0.25144464 0.17477535 0.43352033 0.14603823 -185.4228 0 1864200 -185.4228 -185.4228 0.29067069 0.17954521 0.16585309 0.52661378 -185.4228 0 1864300 -185.4228 -185.4228 0.02845101 0.046728511 0.019815737 0.018808781 -185.4228 0 1864400 -185.4228 -185.4228 -0.00010811326 0.0055635453 -0.0074921469 0.0016042618 -185.4228 0 1864444 -185.4228 -185.4228 0.0040999772 0.004464864 0.0025284156 0.005306652 -185.4228 0 Loop time of 8.56135 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.420046219 -185.422802101 -185.422802101 Force two-norm initial, final = 0.568318 3.99689e-05 Force max component initial, final = 0.526356 2.21468e-05 Final line search alpha, max atom move = 1 2.21468e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3928 | 6.3928 | 6.3928 | 0.0 | 74.67 Neigh | 1.3799 | 1.3799 | 1.3799 | 0.0 | 16.12 Comm | 0.38576 | 0.38576 | 0.38576 | 0.0 | 4.51 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.01 Other | | 0.4015 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 255 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864444 -185.4896 -185.4896 -22.909724 13.423418 32.956038 -115.10863 -185.4896 0 1864500 -185.49181 -185.49181 4.7535172 6.3818899 3.4753707 4.403291 -185.49181 0 1864600 -185.49199 -185.49199 0.46681904 -0.51026929 -0.06932096 1.9800474 -185.49199 0 1864700 -185.49202 -185.49202 -0.079977375 0.018263904 -0.024891995 -0.23330403 -185.49202 0 1864800 -185.49202 -185.49202 0.0032894133 0.10347176 -0.067424969 -0.026178554 -185.49202 0 1864900 -185.49202 -185.49202 0.093845707 0.026357314 0.14276772 0.11241208 -185.49202 0 1865000 -185.49202 -185.49202 0.0080150815 -0.013484452 0.037481415 4.8281476e-05 -185.49202 0 1865087 -185.49202 -185.49202 -0.00036379596 -0.00014762098 -0.00018508973 -0.00075867718 -185.49202 0 Loop time of 9.12062 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.489599085 -185.492019798 -185.492019798 Force two-norm initial, final = 0.511255 1.13076e-05 Force max component initial, final = 0.480148 3.16534e-06 Final line search alpha, max atom move = 1 3.16534e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5125 | 7.5125 | 7.5125 | 0.0 | 82.37 Neigh | 0.92884 | 0.92884 | 0.92884 | 0.0 | 10.18 Comm | 0.23563 | 0.23563 | 0.23563 | 0.0 | 2.58 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.01 Other | | 0.4421 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 226 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 : 1865087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865087 -185.54953 -185.54953 -15.582361 6.744672 42.309842 -95.801596 -185.54953 0 1865100 -185.55085 -185.55085 -0.10141784 1.6670561 -4.3532663 2.3819567 -185.55085 0 1865200 -185.55115 -185.55115 -2.7081491 -1.4037583 -1.2059063 -5.5147827 -185.55115 0 1865300 -185.5512 -185.5512 -1.9488334 -0.48070112 -0.019327216 -5.3464719 -185.5512 0 1865400 -185.55121 -185.55121 -1.167134 -1.0416688 -1.1863222 -1.273411 -185.55121 0 1865500 -185.55121 -185.55121 -0.090648072 -0.10479302 -0.077121067 -0.090030126 -185.55121 0 1865600 -185.55121 -185.55121 0.016898459 0.0027185715 -0.01971033 0.067687137 -185.55121 0 1865700 -185.55121 -185.55121 0.00015156238 -0.00035692632 -7.2507155e-06 0.00081886418 -185.55121 0 1865714 -185.55121 -185.55121 0.0011486847 0.001535917 0.00078579904 0.0011243381 -185.55121 0 Loop time of 9.9362 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 = -185.549528992 -185.551214439 -185.551214439 Force two-norm initial, final = 0.444781 8.62189e-06 Force max component initial, final = 0.399511 6.40367e-06 Final line search alpha, max atom move = 1 6.40367e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1087 | 7.1087 | 7.1087 | 0.0 | 71.54 Neigh | 1.8673 | 1.8673 | 1.8673 | 0.0 | 18.79 Comm | 0.33845 | 0.33845 | 0.33845 | 0.0 | 3.41 Output | 0.020635 | 0.020635 | 0.020635 | 0.0 | 0.21 Modify | 0.042027 | 0.042027 | 0.042027 | 0.0 | 0.42 Other | | 0.5591 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 444 Dangerous builds = 390 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865714 -185.59596 -185.59596 -11.145319 -8.6884547 47.869579 -72.617082 -185.59596 0 1865800 -185.59692 -185.59692 -4.1800469 -9.2627024 -3.2482439 -0.029194398 -185.59692 0 1865900 -185.59697 -185.59697 -0.34506901 -0.01838053 -0.94049297 -0.076333533 -185.59697 0 1866000 -185.59697 -185.59697 0.053980935 0.056504526 0.026455968 0.078982312 -185.59697 0 1866100 -185.59698 -185.59698 -0.050115656 -0.042644122 -0.00082008738 -0.10688276 -185.59698 0 1866200 -185.59698 -185.59698 0.0019368508 0.0039449425 0.005270887 -0.003405277 -185.59698 0 1866279 -185.59698 -185.59698 -0.00015623353 0.00011656341 0.0024274852 -0.0030127491 -185.59698 0 Loop time of 7.73242 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.5959641 -185.596975172 -185.596975172 Force two-norm initial, final = 0.369571 1.62185e-05 Force max component initial, final = 0.302782 1.25645e-05 Final line search alpha, max atom move = 1 1.25645e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2251 | 6.2251 | 6.2251 | 0.0 | 80.51 Neigh | 0.67044 | 0.67044 | 0.67044 | 0.0 | 8.67 Comm | 0.30723 | 0.30723 | 0.30723 | 0.0 | 3.97 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.02 Other | | 0.5282 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 139 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866279 -185.6269 -185.6269 -10.151051 -25.879743 46.18508 -50.758489 -185.6269 0 1866300 -185.62732 -185.62732 -9.7625271 4.5131676 -9.4974575 -24.303291 -185.62732 0 1866400 -185.6274 -185.6274 2.4947295 1.731247 3.0209742 2.7319673 -185.6274 0 1866500 -185.62741 -185.62741 0.12015906 0.08625957 -0.17405165 0.44826925 -185.62741 0 1866600 -185.62741 -185.62741 -0.011339381 -0.088727583 -0.31003015 0.36473959 -185.62741 0 1866700 -185.62741 -185.62741 -0.03216234 -0.06420189 -0.081958824 0.049673695 -185.62741 0 1866800 -185.62741 -185.62741 0.0059390934 0.00050846764 0.013197299 0.0041115134 -185.62741 0 1866900 -185.62741 -185.62741 -0.0012875687 -0.0034029575 0.00053658591 -0.00099633451 -185.62741 0 1867000 -185.62741 -185.62741 4.2953424e-06 7.0351754e-06 2.4481273e-06 3.4027244e-06 -185.62741 0 1867021 -185.62741 -185.62741 0.00020535303 0.00027742762 0.00018554468 0.00015308678 -185.62741 0 Loop time of 9.84546 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.62690483 -185.627410345 -185.627410345 Force two-norm initial, final = 0.3086 1.53285e-06 Force max component initial, final = 0.211619 1.1567e-06 Final line search alpha, max atom move = 1 1.1567e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5366 | 8.5366 | 8.5366 | 0.0 | 86.71 Neigh | 0.36853 | 0.36853 | 0.36853 | 0.0 | 3.74 Comm | 0.24203 | 0.24203 | 0.24203 | 0.0 | 2.46 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0015864 | 0.0015864 | 0.0015864 | 0.0 | 0.02 Other | | 0.6964 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 128 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 : 1867021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867021 -185.64184 -185.64184 -4.8603335 -40.002273 49.786776 -24.365503 -185.64184 0 1867100 -185.64201 -185.64201 -1.8767488 -2.8343542 -2.0196592 -0.77623287 -185.64201 0 1867200 -185.64201 -185.64201 0.014443918 0.015502005 0.011916437 0.015913313 -185.64201 0 1867300 -185.64201 -185.64201 0.011202484 -0.0046889113 0.011163967 0.027132396 -185.64201 0 1867400 -185.64201 -185.64201 0.0019101369 0.0027360239 0.0019285397 0.001065847 -185.64201 0 1867405 -185.64201 -185.64201 0.00052433418 -0.0017275106 0.002281238 0.0010192752 -185.64201 0 Loop time of 4.97295 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.641843389 -185.642013612 -185.642013612 Force two-norm initial, final = 0.285719 1.30401e-05 Force max component initial, final = 0.20755 9.50657e-06 Final line search alpha, max atom move = 1 9.50657e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4704 | 4.4704 | 4.4704 | 0.0 | 89.89 Neigh | 0.15419 | 0.15419 | 0.15419 | 0.0 | 3.10 Comm | 0.062947 | 0.062947 | 0.062947 | 0.0 | 1.27 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.02 Other | | 0.2845 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 43 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 : 1867405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867405 -185.64239 -185.64239 -4.231892 -59.595327 51.47867 -4.5790189 -185.64239 0 1867500 -185.64248 -185.64248 -0.031343496 -0.01219708 -0.0504912 -0.031342208 -185.64248 0 1867600 -185.64248 -185.64248 -0.00018672139 -0.0025026762 0.00094719281 0.00099531924 -185.64248 0 1867617 -185.64248 -185.64248 0.00019548297 0.0015374196 -0.00041567616 -0.00053529451 -185.64248 0 Loop time of 2.70931 on 1 procs for 212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.642388838 -185.642476714 -185.642476714 Force two-norm initial, final = 0.328867 1.01815e-05 Force max component initial, final = 0.248429 6.41102e-06 Final line search alpha, max atom move = 1 6.41102e-06 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3708 | 2.3708 | 2.3708 | 0.0 | 87.51 Neigh | 0.029532 | 0.029532 | 0.029532 | 0.0 | 1.09 Comm | 0.048213 | 0.048213 | 0.048213 | 0.0 | 1.78 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.02 Other | | 0.2603 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1867617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867617 -185.63139 -185.63139 -0.41488608 -67.120935 51.071141 14.805136 -185.63139 0 1867700 -185.63154 -185.63154 -0.087736698 0.075820668 -0.18217338 -0.15685738 -185.63154 0 1867800 -185.63154 -185.63154 -0.12112512 0.04964342 -0.13916046 -0.27385832 -185.63154 0 1867900 -185.63154 -185.63154 -0.081113412 -0.26850288 0.01369408 0.011468561 -185.63154 0 1868000 -185.63154 -185.63154 -0.13267576 -0.10169305 -0.09088895 -0.20544527 -185.63154 0 1868100 -185.63154 -185.63154 -0.00021209889 0.0012154226 -0.0032745128 0.0014227936 -185.63154 0 1868200 -185.63154 -185.63154 -2.4094115e-05 -7.5012624e-05 -0.00019287781 0.00019560809 -185.63154 0 1868300 -185.63154 -185.63154 -3.0393144e-05 -9.311503e-06 -5.9484916e-05 -2.2383013e-05 -185.63154 0 1868372 -185.63154 -185.63154 -6.1287362e-08 -3.8066568e-08 -9.1528253e-08 -5.4267265e-08 -185.63154 0 Loop time of 9.46962 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.63138966 -185.631542121 -185.631542121 Force two-norm initial, final = 0.357285 3.77508e-09 Force max component initial, final = 0.27979 7.53705e-10 Final line search alpha, max atom move = 0.5 3.76853e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3812 | 8.3812 | 8.3812 | 0.0 | 88.51 Neigh | 0.076223 | 0.076223 | 0.076223 | 0.0 | 0.80 Comm | 0.15761 | 0.15761 | 0.15761 | 0.0 | 1.66 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.02 Other | | 0.8529 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1868372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868372 -185.64409 -185.64409 -4.1199574 0.79703583 8.2802695 -21.437177 -185.64409 0 1868400 -185.64416 -185.64416 0.022578352 0.54246387 2.9718858 -3.4466146 -185.64416 0 1868500 -185.64417 -185.64417 -0.70223597 -0.68006658 -0.97899259 -0.44764874 -185.64417 0 1868600 -185.64417 -185.64417 -0.30202432 -0.44284503 -0.45711044 -0.0061174875 -185.64417 0 1868700 -185.64417 -185.64417 0.065021676 0.023841228 0.062734861 0.10848894 -185.64417 0 1868800 -185.64417 -185.64417 0.00097661316 -0.00066691189 -0.00020219709 0.0037989485 -185.64417 0 1868900 -185.64417 -185.64417 -0.0014505735 -0.00052003469 -0.0015860547 -0.0022456313 -185.64417 0 1869000 -185.64417 -185.64417 5.9213546e-05 5.5972531e-05 6.2480949e-05 5.9187156e-05 -185.64417 0 1869100 -185.64417 -185.64417 5.5010308e-08 1.4288602e-06 -1.0753552e-06 -1.8847405e-07 -185.64417 0 1869200 -185.64417 -185.64417 -1.9992172e-08 -1.9801355e-08 -1.026734e-08 -2.9907821e-08 -185.64417 0 1869250 -185.64417 -185.64417 -2.1517651e-09 -3.438816e-09 -8.3741445e-10 -2.1790648e-09 -185.64417 0 Loop time of 11.128 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.644087297 -185.644172597 -185.644172597 Force two-norm initial, final = 0.0974711 2.07365e-11 Force max component initial, final = 0.0893596 1.4334e-11 Final line search alpha, max atom move = 1 1.4334e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9175 | 9.9175 | 9.9175 | 0.0 | 89.12 Neigh | 0.16804 | 0.16804 | 0.16804 | 0.0 | 1.51 Comm | 0.3247 | 0.3247 | 0.3247 | 0.0 | 2.92 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0017879 | 0.0017879 | 0.0017879 | 0.0 | 0.02 Other | | 0.7156 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1869250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869250 -185.62681 -185.62681 9.8630142 -59.876074 56.103945 33.361172 -185.62681 0 1869300 -185.62707 -185.62707 0.031521628 0.9661376 -0.16193027 -0.70964244 -185.62707 0 1869400 -185.62708 -185.62708 0.11338817 -0.25880483 -0.12790728 0.72687662 -185.62708 0 1869500 -185.62708 -185.62708 0.044343652 0.074850022 -0.06953088 0.12771181 -185.62708 0 1869600 -185.62708 -185.62708 0.00026192388 -7.0950169e-05 0.00016799298 0.00068872884 -185.62708 0 1869645 -185.62708 -185.62708 1.6350851e-05 7.7683494e-05 -5.2117587e-05 2.3486647e-05 -185.62708 0 Loop time of 5.18582 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.62681394 -185.62708114 -185.62708114 Force two-norm initial, final = 0.370066 1.6855e-06 Force max component initial, final = 0.249581 4.68304e-07 Final line search alpha, max atom move = 0.5 2.34152e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2984 | 4.2984 | 4.2984 | 0.0 | 82.89 Neigh | 0.30747 | 0.30747 | 0.30747 | 0.0 | 5.93 Comm | 0.21922 | 0.21922 | 0.21922 | 0.0 | 4.23 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.021198 | 0.021198 | 0.021198 | 0.0 | 0.41 Other | | 0.3394 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869645 -185.60478 -185.60478 11.64863 -57.63621 51.057745 41.524354 -185.60478 0 1869700 -185.60509 -185.60509 -2.9315526 -3.1045049 -1.9557064 -3.7344466 -185.60509 0 1869800 -185.60512 -185.60512 -0.44213426 -0.65114921 -0.61257136 -0.062682209 -185.60512 0 1869900 -185.60513 -185.60513 0.23813226 0.72907859 -0.31842213 0.3037403 -185.60513 0 1870000 -185.60513 -185.60513 0.0055577582 0.016110867 -0.007340495 0.0079029028 -185.60513 0 1870100 -185.60513 -185.60513 -0.0024513935 -0.0020404223 -0.0033563553 -0.001957403 -185.60513 0 1870200 -185.60513 -185.60513 -0.0012541815 -0.0017014821 -0.0015923993 -0.00046866297 -185.60513 0 1870248 -185.60513 -185.60513 -0.00078170016 -0.0022212632 0.00040980034 -0.00053363763 -185.60513 0 Loop time of 8.45501 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.60478373 -185.605129419 -185.605129419 Force two-norm initial, final = 0.366021 1.08382e-05 Force max component initial, final = 0.240264 9.26388e-06 Final line search alpha, max atom move = 1 9.26388e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6977 | 6.6977 | 6.6977 | 0.0 | 79.22 Neigh | 0.92556 | 0.92556 | 0.92556 | 0.0 | 10.95 Comm | 0.20323 | 0.20323 | 0.20323 | 0.0 | 2.40 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.01 Other | | 0.627 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 202 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870248 -185.58119 -185.58119 8.356203 -53.569564 38.756048 39.882125 -185.58119 0 1870300 -185.58149 -185.58149 0.48544151 0.19228526 0.4590021 0.80503715 -185.58149 0 1870400 -185.58151 -185.58151 -0.061084334 0.023192543 -0.031957732 -0.17448781 -185.58151 0 1870500 -185.58151 -185.58151 -0.077038201 -0.048806751 -0.091194375 -0.091113476 -185.58151 0 1870600 -185.58151 -185.58151 -0.046862776 0.27423948 -0.17652755 -0.23830025 -185.58151 0 1870700 -185.58151 -185.58151 -0.0093267584 -0.016004124 0.049189237 -0.061165388 -185.58151 0 1870800 -185.58151 -185.58151 0.0029300118 0.017663062 -0.00021458791 -0.0086584387 -185.58151 0 1870900 -185.58151 -185.58151 0.00021120355 0.00013824125 0.00030318958 0.00019217981 -185.58151 0 1870934 -185.58151 -185.58151 5.8576571e-05 0.00010725036 6.7847034e-05 6.3231508e-07 -185.58151 0 Loop time of 8.88696 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 = -185.581194707 -185.581513413 -185.581513413 Force two-norm initial, final = 0.323501 8.89019e-07 Force max component initial, final = 0.223334 4.47304e-07 Final line search alpha, max atom move = 1 4.47304e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7019 | 7.7019 | 7.7019 | 0.0 | 86.66 Neigh | 0.32571 | 0.32571 | 0.32571 | 0.0 | 3.67 Comm | 0.29624 | 0.29624 | 0.29624 | 0.0 | 3.33 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.02 Other | | 0.5615 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 70 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 : 1870934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870934 -185.55898 -185.55898 6.0633272 -49.799236 31.21983 36.769388 -185.55898 0 1871000 -185.55924 -185.55924 0.20566669 0.50385004 0.18340731 -0.070257269 -185.55924 0 1871100 -185.55924 -185.55924 0.40073602 0.40945784 0.27221361 0.52053663 -185.55924 0 1871200 -185.55924 -185.55924 -0.1682328 -0.13193777 -0.20711765 -0.165643 -185.55924 0 1871300 -185.55925 -185.55925 0.022170612 0.058492572 -0.041430694 0.049449956 -185.55925 0 1871400 -185.55925 -185.55925 0.068673399 0.072174738 0.023070706 0.11077475 -185.55925 0 1871464 -185.55925 -185.55925 0.0020645197 0.0021303322 0.0016882299 0.002374997 -185.55925 0 Loop time of 6.89866 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.558984956 -185.559245184 -185.559245184 Force two-norm initial, final = 0.290507 1.97173e-05 Force max component initial, final = 0.20763 9.90119e-06 Final line search alpha, max atom move = 1 9.90119e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8899 | 5.8899 | 5.8899 | 0.0 | 85.38 Neigh | 0.18488 | 0.18488 | 0.18488 | 0.0 | 2.68 Comm | 0.16563 | 0.16563 | 0.16563 | 0.0 | 2.40 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.041756 | 0.041756 | 0.041756 | 0.0 | 0.61 Other | | 0.6164 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871464 -185.54175 -185.54175 10.282828 -24.266194 24.020227 31.094451 -185.54175 0 1871500 -185.5419 -185.5419 0.64888662 -0.20329456 0.098268191 2.0516862 -185.5419 0 1871600 -185.54193 -185.54193 -0.060103996 0.27426521 -0.69218217 0.23760497 -185.54193 0 1871700 -185.54193 -185.54193 -0.060012423 0.19338872 -0.21876832 -0.15465767 -185.54193 0 1871800 -185.54193 -185.54193 -0.062527572 -0.1606825 -0.094978102 0.068077888 -185.54193 0 1871900 -185.54193 -185.54193 0.020053073 0.012294276 0.055007515 -0.0071425719 -185.54193 0 1872000 -185.54193 -185.54193 -0.011821888 -0.011924202 -0.013030534 -0.010510929 -185.54193 0 1872100 -185.54193 -185.54193 0.0012792847 0.0016846746 0.00032640782 0.0018267716 -185.54193 0 1872200 -185.54193 -185.54193 -8.9752893e-06 0.0005646787 -0.00032177241 -0.00026983216 -185.54193 0 1872300 -185.54193 -185.54193 -2.4226902e-07 -1.8938122e-07 -2.6767684e-07 -2.6974899e-07 -185.54193 0 1872357 -185.54193 -185.54193 3.2515529e-09 1.5321462e-08 -3.0546378e-10 -5.2613395e-09 -185.54193 0 Loop time of 11.6145 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.541748126 -185.541930062 -185.541930062 Force two-norm initial, final = 0.194057 1.46133e-10 Force max component initial, final = 0.12965 6.38982e-11 Final line search alpha, max atom move = 1 6.38982e-11 Iterations, force evaluations = 893 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.959 | 9.959 | 9.959 | 0.0 | 85.75 Neigh | 0.353 | 0.353 | 0.353 | 0.0 | 3.04 Comm | 0.34549 | 0.34549 | 0.34549 | 0.0 | 2.97 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.001802 | 0.001802 | 0.001802 | 0.0 | 0.02 Other | | 0.9548 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872357 -185.53181 -185.53181 1.2960879 -23.090547 11.407402 15.571408 -185.53181 0 1872400 -185.53186 -185.53186 2.0633402 0.77577264 3.0929685 2.3212795 -185.53186 0 1872500 -185.53187 -185.53187 -0.15590349 -0.025598615 -0.20100897 -0.24110288 -185.53187 0 1872600 -185.53187 -185.53187 -0.064645449 -0.086878628 -0.013472543 -0.093585176 -185.53187 0 1872700 -185.53187 -185.53187 -0.10922176 -0.056804738 0.023392208 -0.29425274 -185.53187 0 1872800 -185.53187 -185.53187 0.020211924 0.019698889 0.012779678 0.028157207 -185.53187 0 1872900 -185.53187 -185.53187 0.00053548237 8.2908506e-05 0.0020658264 -0.00054228784 -185.53187 0 1873000 -185.53187 -185.53187 0.00031594028 0.0017929361 0.0012002964 -0.0020454116 -185.53187 0 1873013 -185.53187 -185.53187 3.5634894e-05 0.00068856238 -0.0011420947 0.00056043701 -185.53187 0 Loop time of 8.31351 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.531805376 -185.531866786 -185.531866786 Force two-norm initial, final = 0.126378 6.24002e-06 Force max component initial, final = 0.0962892 4.76234e-06 Final line search alpha, max atom move = 1 4.76234e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4533 | 7.4533 | 7.4533 | 0.0 | 89.65 Neigh | 0.17267 | 0.17267 | 0.17267 | 0.0 | 2.08 Comm | 0.29135 | 0.29135 | 0.29135 | 0.0 | 3.50 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.02 Other | | 0.3946 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22512 ave 22512 max 22512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22512 Ave neighs/atom = 194.069 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 : 1873013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873013 -185.5293 -185.5293 0.57312949 -7.8940451 2.6226694 6.9907642 -185.5293 0 1873100 -185.52931 -185.52931 0.013943346 -0.029778396 -0.017842315 0.089450749 -185.52931 0 1873200 -185.52931 -185.52931 0.0047481087 0.013249556 0.031516207 -0.030521437 -185.52931 0 1873300 -185.52931 -185.52931 3.0058513e-05 -2.3159087e-05 8.1392113e-05 3.1942513e-05 -185.52931 0 1873400 -185.52931 -185.52931 -3.4486225e-07 -2.5836658e-07 1.2719389e-07 -9.0341405e-07 -185.52931 0 1873497 -185.52931 -185.52931 -3.9494195e-07 -4.1208176e-07 -2.6295552e-07 -5.0978857e-07 -185.52931 0 Loop time of 6.12595 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.529299093 -185.529308488 -185.529308488 Force two-norm initial, final = 0.0456669 4.02025e-09 Force max component initial, final = 0.0329191 2.12583e-09 Final line search alpha, max atom move = 1 2.12583e-09 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.633 | 5.633 | 5.633 | 0.0 | 91.95 Neigh | 0.012208 | 0.012208 | 0.012208 | 0.0 | 0.20 Comm | 0.098859 | 0.098859 | 0.098859 | 0.0 | 1.61 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.02 Other | | 0.3807 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873497 -185.53352 -185.53352 -7.6981057 1.1707839 -5.267071 -18.99803 -185.53352 0 1873500 -185.53353 -185.53353 -2.3599979 -3.1798065 0.72006735 -4.6202547 -185.53353 0 1873600 -185.53356 -185.53356 -0.045514125 -0.72390908 0.5122869 0.075079809 -185.53356 0 1873700 -185.53356 -185.53356 0.14704644 0.059447471 0.31832883 0.063363024 -185.53356 0 1873800 -185.53357 -185.53357 -0.23204153 -0.11590728 -0.36868508 -0.21153222 -185.53357 0 1873900 -185.53357 -185.53357 0.4787323 0.6367463 0.24491895 0.55453164 -185.53357 0 1874000 -185.53357 -185.53357 0.0066984985 0.0074203966 0.0044041962 0.0082709028 -185.53357 0 1874100 -185.53357 -185.53357 0.0070140987 0.0076780233 0.0048257885 0.0085384843 -185.53357 0 1874200 -185.53357 -185.53357 0.0092218565 -0.0077847102 0.0087429812 0.026707298 -185.53357 0 1874238 -185.53357 -185.53357 0.00024889705 -4.8848136e-05 0.00055623299 0.00023930631 -185.53357 0 Loop time of 9.61362 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 = -185.533522295 -185.533566418 -185.533566418 Force two-norm initial, final = 0.0827312 4.18107e-06 Force max component initial, final = 0.0792245 2.31943e-06 Final line search alpha, max atom move = 1 2.31943e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4865 | 8.4865 | 8.4865 | 0.0 | 88.28 Neigh | 0.28106 | 0.28106 | 0.28106 | 0.0 | 2.92 Comm | 0.21712 | 0.21712 | 0.21712 | 0.0 | 2.26 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.02 Other | | 0.6271 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 58 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 : 1874238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874238 -185.54428 -185.54428 -5.7289477 15.133774 -15.031162 -17.289455 -185.54428 0 1874300 -185.54434 -185.54434 -0.30465214 -0.32516094 -0.25011009 -0.33868539 -185.54434 0 1874400 -185.54434 -185.54434 -0.20592132 -0.18174735 -0.27896777 -0.15704885 -185.54434 0 1874500 -185.54434 -185.54434 -0.072045682 -0.078896365 -0.047307477 -0.089933203 -185.54434 0 1874600 -185.54434 -185.54434 -0.11962872 -0.087139397 -0.10529705 -0.16644973 -185.54434 0 1874700 -185.54434 -185.54434 -5.1906987e-06 -1.0713874e-05 -1.4327668e-06 -3.4254552e-06 -185.54434 0 1874742 -185.54434 -185.54434 -0.00010517804 -0.00024783454 -0.00014706709 7.9367525e-05 -185.54434 0 Loop time of 6.43274 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 = -185.544277496 -185.544340971 -185.544340971 Force two-norm initial, final = 0.115497 1.26291e-06 Force max component initial, final = 0.0720948 1.0333e-06 Final line search alpha, max atom move = 1 1.0333e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.675 | 5.675 | 5.675 | 0.0 | 88.22 Neigh | 0.096087 | 0.096087 | 0.096087 | 0.0 | 1.49 Comm | 0.18215 | 0.18215 | 0.18215 | 0.0 | 2.83 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.02 Other | | 0.4783 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874742 -185.56112 -185.56112 -9.8736576 23.272946 -24.871743 -28.022176 -185.56112 0 1874800 -185.56128 -185.56128 -0.87258146 0.5540262 1.7004832 -4.8722538 -185.56128 0 1874900 -185.56129 -185.56129 0.76636042 1.9122915 1.0626869 -0.67589722 -185.56129 0 1875000 -185.5613 -185.5613 0.51457602 0.97264392 0.67655947 -0.10547531 -185.5613 0 1875100 -185.5613 -185.5613 -0.15260737 -0.1308941 -0.36478685 0.037858842 -185.5613 0 1875200 -185.56131 -185.56131 -0.35228206 0.036743667 -0.3108676 -0.78272224 -185.56131 0 1875300 -185.56131 -185.56131 -0.080081516 -0.079500224 -0.11211993 -0.048624396 -185.56131 0 1875400 -185.56131 -185.56131 0.048592522 0.099035293 0.10884503 -0.062102753 -185.56131 0 1875500 -185.56131 -185.56131 0.014554983 0.013335556 0.0059383443 0.024391049 -185.56131 0 1875510 -185.56131 -185.56131 -0.0001137865 -0.0031746988 -0.0016414637 0.004474803 -185.56131 0 Loop time of 10.6266 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.561118249 -185.561306532 -185.561306532 Force two-norm initial, final = 0.185444 4.32951e-05 Force max component initial, final = 0.116843 1.86588e-05 Final line search alpha, max atom move = 1 1.86588e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6603 | 8.6603 | 8.6603 | 0.0 | 81.50 Neigh | 0.89665 | 0.89665 | 0.89665 | 0.0 | 8.44 Comm | 0.26454 | 0.26454 | 0.26454 | 0.0 | 2.49 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.021993 | 0.021993 | 0.021993 | 0.0 | 0.21 Other | | 0.7828 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 201 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 : 1875510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875510 -185.58304 -185.58304 0.42637112 52.643905 -31.01937 -20.345421 -185.58304 0 1875600 -185.58324 -185.58324 -0.69715942 -1.2397236 -0.55306419 -0.29869045 -185.58324 0 1875700 -185.58324 -185.58324 -0.044673513 -0.098623277 -0.061413307 0.026016045 -185.58324 0 1875800 -185.58324 -185.58324 -0.09646585 -0.11338887 -0.070772503 -0.10523618 -185.58324 0 1875900 -185.58324 -185.58324 -0.00019270576 0.0084075385 0.0029186629 -0.011904319 -185.58324 0 1876000 -185.58324 -185.58324 0.0093489261 0.011439186 0.01114011 0.0054674815 -185.58324 0 1876100 -185.58324 -185.58324 0.00073538759 -0.0011050591 -0.0003334541 0.003644676 -185.58324 0 1876200 -185.58324 -185.58324 0.00022395081 -0.00081582641 -0.00073240158 0.0022200804 -185.58324 0 1876231 -185.58324 -185.58324 -8.0619104e-08 -2.1041445e-07 -3.2817148e-08 1.3742876e-09 -185.58324 0 Loop time of 9.17946 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 = -185.58303821 -185.58324053 -185.58324053 Force two-norm initial, final = 0.269859 6.16928e-08 Force max component initial, final = 0.219488 1.36359e-08 Final line search alpha, max atom move = 1 1.36359e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1037 | 8.1037 | 8.1037 | 0.0 | 88.28 Neigh | 0.20431 | 0.20431 | 0.20431 | 0.0 | 2.23 Comm | 0.23029 | 0.23029 | 0.23029 | 0.0 | 2.51 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.02 Other | | 0.6394 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876231 -185.60672 -185.60672 -2.1453846 55.881414 -38.092201 -24.225367 -185.60672 0 1876300 -185.60697 -185.60697 1.2157781 2.2108359 2.2022668 -0.76576843 -185.60697 0 1876400 -185.60698 -185.60698 -0.034529863 -0.030621724 -0.042302829 -0.030665037 -185.60698 0 1876500 -185.60698 -185.60698 -0.12320747 -0.12199969 -0.069673032 -0.1779497 -185.60698 0 1876600 -185.60698 -185.60698 0.022416004 0.10665198 -0.11041901 0.071015043 -185.60698 0 1876700 -185.60698 -185.60698 0.0011228626 0.017977862 0.028184411 -0.042793685 -185.60698 0 1876800 -185.60698 -185.60698 0.00060539195 -0.00044479261 -0.0024844728 0.0047454412 -185.60698 0 1876900 -185.60698 -185.60698 -0.010845056 -0.014824863 -0.015824782 -0.0018855249 -185.60698 0 1877000 -185.60698 -185.60698 -0.0076513284 -0.017260203 -0.0011543785 -0.0045394033 -185.60698 0 1877066 -185.60698 -185.60698 -0.0010356491 -0.00057835689 0.00084050846 -0.0033690989 -185.60698 0 Loop time of 10.8184 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 = -185.606717107 -185.60697769 -185.60697769 Force two-norm initial, final = 0.301004 1.48465e-05 Force max component initial, final = 0.232987 1.4048e-05 Final line search alpha, max atom move = 1 1.4048e-05 Iterations, force evaluations = 835 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4868 | 9.4868 | 9.4868 | 0.0 | 87.69 Neigh | 0.36453 | 0.36453 | 0.36453 | 0.0 | 3.37 Comm | 0.30376 | 0.30376 | 0.30376 | 0.0 | 2.81 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.02 Other | | 0.6613 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877066 -185.6292 -185.6292 -1.6476042 62.14283 -44.440233 -22.64541 -185.6292 0 1877100 -185.62945 -185.62945 -1.0288425 -1.8580142 -2.8081646 1.5796512 -185.62945 0 1877200 -185.62946 -185.62946 -0.18571943 0.52731086 -0.50197663 -0.58249252 -185.62946 0 1877300 -185.62946 -185.62946 0.087367044 0.47235867 0.007880439 -0.21813797 -185.62946 0 1877400 -185.62946 -185.62946 -0.010723127 0.026933309 -0.0050515303 -0.05405116 -185.62946 0 1877499 -185.62946 -185.62946 9.0209579e-06 7.0797005e-05 -3.076667e-05 -1.2967462e-05 -185.62946 0 Loop time of 5.63075 on 1 procs for 433 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 = -185.62920237 -185.629458824 -185.629458824 Force two-norm initial, final = 0.333429 1.00108e-06 Force max component initial, final = 0.259087 2.95054e-07 Final line search alpha, max atom move = 1 2.95054e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9545 | 4.9545 | 4.9545 | 0.0 | 87.99 Neigh | 0.12597 | 0.12597 | 0.12597 | 0.0 | 2.24 Comm | 0.1471 | 0.1471 | 0.1471 | 0.0 | 2.61 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.021351 | 0.021351 | 0.021351 | 0.0 | 0.38 Other | | 0.3817 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877499 -185.64692 -185.64692 -6.0346939 60.395408 -49.626869 -28.872621 -185.64692 0 1877500 -185.64701 -185.64701 7.5309782 5.8734186 1.8228575 14.896658 -185.64701 0 1877600 -185.64715 -185.64715 -0.13269952 0.043504066 0.63706902 -1.0786716 -185.64715 0 1877700 -185.64715 -185.64715 0.02586859 -0.088107921 0.066352667 0.099361024 -185.64715 0 1877800 -185.64715 -185.64715 0.00032991833 0.0031780273 -0.0017910445 -0.00039722782 -185.64715 0 1877900 -185.64715 -185.64715 7.1464641e-05 0.00022266282 0.00029416654 -0.00030243544 -185.64715 0 1877934 -185.64715 -185.64715 0.000129363 -0.00027865352 0.0031211658 -0.0024544233 -185.64715 0 Loop time of 5.79771 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 = -185.646924095 -185.647154327 -185.647154327 Force two-norm initial, final = 0.348212 1.67107e-05 Force max component initial, final = 0.251798 1.3016e-05 Final line search alpha, max atom move = 1 1.3016e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9521 | 4.9521 | 4.9521 | 0.0 | 85.42 Neigh | 0.37872 | 0.37872 | 0.37872 | 0.0 | 6.53 Comm | 0.13688 | 0.13688 | 0.13688 | 0.0 | 2.36 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.02 Other | | 0.3289 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 74 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 : 1877934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877934 -185.65609 -185.65609 -3.0228477 58.551576 -52.720253 -14.899866 -185.65609 0 1878000 -185.65621 -185.65621 -0.14622186 0.11712041 0.12134641 -0.67713239 -185.65621 0 1878100 -185.65621 -185.65621 -0.36753533 -0.68490901 -0.36314064 -0.054556347 -185.65621 0 1878200 -185.65621 -185.65621 0.3191263 0.29187499 0.33267026 0.33283363 -185.65621 0 1878300 -185.65621 -185.65621 0.42869088 0.15774319 0.6330112 0.49531823 -185.65621 0 1878400 -185.65622 -185.65622 0.007268763 0.0096995134 0.014206638 -0.0020998622 -185.65622 0 1878500 -185.65622 -185.65622 0.00045457584 0.00053670013 0.00041580177 0.00041122562 -185.65622 0 1878600 -185.65622 -185.65622 3.4802774e-05 -2.484142e-06 4.1600126e-05 6.5292336e-05 -185.65622 0 1878700 -185.65622 -185.65622 1.1937367e-06 2.9270323e-06 7.6521697e-07 -1.1103912e-07 -185.65622 0 1878800 -185.65622 -185.65622 1.284195e-06 1.5168039e-06 6.3546353e-06 -4.0188542e-06 -185.65622 0 1878900 -185.65622 -185.65622 7.9475934e-09 -1.0303075e-08 2.532657e-08 8.8192854e-09 -185.65622 0 1879000 -185.65622 -185.65622 6.1733981e-09 3.6151589e-10 1.3975782e-08 4.1828961e-09 -185.65622 0 1879089 -185.65622 -185.65622 -3.0516895e-09 1.6405399e-09 -1.343038e-09 -9.4525704e-09 -185.65622 0 Loop time of 14.5345 on 1 procs for 1155 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.656087266 -185.656215164 -185.656215164 Force two-norm initial, final = 0.334533 4.06373e-11 Force max component initial, final = 0.244098 3.94087e-11 Final line search alpha, max atom move = 1 3.94087e-11 Iterations, force evaluations = 1155 2309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.993 | 12.993 | 12.993 | 0.0 | 89.39 Neigh | 0.095579 | 0.095579 | 0.095579 | 0.0 | 0.66 Comm | 0.41824 | 0.41824 | 0.41824 | 0.0 | 2.88 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.022732 | 0.022732 | 0.022732 | 0.0 | 0.16 Other | | 1.004 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879089 -185.65321 -185.65321 1.0737605 52.225202 -53.82636 4.8224398 -185.65321 0 1879100 -185.6533 -185.6533 0.2796292 1.4916305 -1.0286083 0.37586535 -185.6533 0 1879200 -185.6533 -185.6533 -0.099380192 -0.12393064 -0.11840159 -0.055808355 -185.6533 0 1879300 -185.6533 -185.6533 0.0011810562 0.065693967 0.020897061 -0.083047859 -185.6533 0 1879400 -185.6533 -185.6533 0.041290846 -0.090703657 0.025245293 0.1893309 -185.6533 0 1879500 -185.6533 -185.6533 0.0016814794 0.0033947859 0.0008089367 0.00084071551 -185.6533 0 1879600 -185.6533 -185.6533 0.00018712239 0.00016262402 0.00073583748 -0.00033709432 -185.6533 0 1879700 -185.6533 -185.6533 0.0001911259 0.00032983355 -0.00019868402 0.00044222816 -185.6533 0 1879704 -185.6533 -185.6533 0.00027988786 3.8400312e-05 0.00092749235 -0.00012622909 -185.6533 0 Loop time of 7.75913 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.653213115 -185.653299958 -185.653299958 Force two-norm initial, final = 0.313369 3.91286e-06 Force max component initial, final = 0.224393 3.86794e-06 Final line search alpha, max atom move = 1 3.86794e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9771 | 6.9771 | 6.9771 | 0.0 | 89.92 Neigh | 0.087729 | 0.087729 | 0.087729 | 0.0 | 1.13 Comm | 0.18241 | 0.18241 | 0.18241 | 0.0 | 2.35 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.28 Other | | 0.49 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 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 : 1879704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879704 -185.63567 -185.63567 6.0256859 41.684397 -52.823565 29.216225 -185.63567 0 1879800 -185.63589 -185.63589 0.018933946 -0.012389547 0.042714991 0.026476394 -185.63589 0 1879900 -185.63589 -185.63589 -0.06332845 -0.19740656 0.17727515 -0.16985394 -185.63589 0 1880000 -185.63589 -185.63589 -0.021458523 -0.06369351 -0.011751455 0.011069397 -185.63589 0 1880100 -185.63589 -185.63589 0.0018090091 -0.0030987359 0.0012557807 0.0072699824 -185.63589 0 1880200 -185.63589 -185.63589 -0.0016936667 -0.015046373 -0.0062927007 0.016258073 -185.63589 0 1880300 -185.63589 -185.63589 -0.00096837635 -0.0061818055 0.0015133758 0.0017633006 -185.63589 0 1880400 -185.63589 -185.63589 -0.0031789147 -0.0031663311 -0.0036974229 -0.0026729902 -185.63589 0 1880432 -185.63589 -185.63589 2.1233465e-05 8.0455657e-05 1.1438638e-05 -2.8193901e-05 -185.63589 0 Loop time of 9.39328 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.635671449 -185.635889702 -185.635889702 Force two-norm initial, final = 0.306809 1.38863e-06 Force max component initial, final = 0.220215 3.3534e-07 Final line search alpha, max atom move = 0.5 1.6767e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4846 | 8.4846 | 8.4846 | 0.0 | 90.33 Neigh | 0.24161 | 0.24161 | 0.24161 | 0.0 | 2.57 Comm | 0.17933 | 0.17933 | 0.17933 | 0.0 | 1.91 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 0.02 Other | | 0.4859 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 60 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 : 1880432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880432 -185.60224 -185.60224 5.3311814 25.389235 -51.936274 42.540583 -185.60224 0 1880500 -185.60279 -185.60279 1.7308611 -0.54218186 1.3013832 4.4333821 -185.60279 0 1880600 -185.60281 -185.60281 0.47935343 0.19333864 0.4140211 0.83070054 -185.60281 0 1880700 -185.60282 -185.60282 -0.39354521 -0.30458719 -0.26625191 -0.60979654 -185.60282 0 1880800 -185.60282 -185.60282 -0.067447198 0.682526 -0.65022616 -0.23464144 -185.60282 0 1880900 -185.60282 -185.60282 -0.0059711952 -0.0023898014 -0.013188071 -0.0023357132 -185.60282 0 1881000 -185.60282 -185.60282 -4.4123902e-05 -0.00024222736 0.00039490722 -0.00028505157 -185.60282 0 1881009 -185.60282 -185.60282 -0.00046388059 -0.00044138302 -0.00049382899 -0.00045642976 -185.60282 0 Loop time of 7.75755 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 = -185.602235457 -185.602817748 -185.602817748 Force two-norm initial, final = 0.302597 3.74178e-06 Force max component initial, final = 0.216526 2.05961e-06 Final line search alpha, max atom move = 1 2.05961e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4037 | 6.4037 | 6.4037 | 0.0 | 82.55 Neigh | 0.52878 | 0.52878 | 0.52878 | 0.0 | 6.82 Comm | 0.24034 | 0.24034 | 0.24034 | 0.0 | 3.10 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.02 Other | | 0.5833 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 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 : 1881009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881009 -185.55358 -185.55358 10.548904 9.6170294 -47.377448 69.407131 -185.55358 0 1881100 -185.55464 -185.55464 -0.27411001 -2.3498335 2.3025298 -0.77502637 -185.55464 0 1881200 -185.55465 -185.55465 -0.16167054 -0.11173426 -0.21280142 -0.16047594 -185.55465 0 1881300 -185.55465 -185.55465 0.17896596 0.25347905 0.17410846 0.10931036 -185.55465 0 1881400 -185.55465 -185.55465 -0.066905712 -0.077515328 0.041641354 -0.16484316 -185.55465 0 1881500 -185.55465 -185.55465 -0.0013980528 -0.0040146373 0.002379955 -0.0025594759 -185.55465 0 1881600 -185.55465 -185.55465 0.00010035405 0.00010646736 0.00010766152 8.6933276e-05 -185.55465 0 1881683 -185.55465 -185.55465 -8.0913131e-06 -7.1564175e-06 -8.2947679e-06 -8.822754e-06 -185.55465 0 Loop time of 8.83256 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.553582367 -185.554646448 -185.554646448 Force two-norm initial, final = 0.358935 6.94086e-08 Force max component initial, final = 0.289392 3.67791e-08 Final line search alpha, max atom move = 1 3.67791e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7853 | 7.7853 | 7.7853 | 0.0 | 88.14 Neigh | 0.20455 | 0.20455 | 0.20455 | 0.0 | 2.32 Comm | 0.16991 | 0.16991 | 0.16991 | 0.0 | 1.92 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.25 Other | | 0.6507 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881683 -185.49141 -185.49141 21.4299 -4.1694968 -39.7214 108.1806 -185.49141 0 1881700 -185.49292 -185.49292 1.0621101 -3.6520731 -0.86822256 7.7066261 -185.49292 0 1881800 -185.49325 -185.49325 2.3292486 3.5302932 3.9101701 -0.45271766 -185.49325 0 1881900 -185.49332 -185.49332 1.2080591 3.1302376 2.6112679 -2.1173283 -185.49332 0 1882000 -185.49335 -185.49335 0.9558628 1.8405647 2.1385804 -1.1115567 -185.49335 0 1882100 -185.49336 -185.49336 0.061245309 0.041431609 0.39279144 -0.25048712 -185.49336 0 1882200 -185.49336 -185.49336 -0.042408764 0.078236155 -0.12205039 -0.083412059 -185.49336 0 1882300 -185.49336 -185.49336 0.037991266 0.07828865 0.0058608065 0.029824341 -185.49336 0 1882400 -185.49336 -185.49336 -0.022618993 -0.043969178 -0.0059060437 -0.017981757 -185.49336 0 1882500 -185.49336 -185.49336 -2.9052722e-06 8.55137e-06 2.0160387e-05 -3.7427574e-05 -185.49336 0 1882600 -185.49336 -185.49336 -3.8863905e-07 1.4362224e-06 7.1915818e-07 -3.3212977e-06 -185.49336 0 1882601 -185.49336 -185.49336 2.0503925e-06 2.9037725e-06 1.6245466e-06 1.6228585e-06 -185.49336 0 Loop time of 14.0267 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 = -185.491410508 -185.493358235 -185.493358235 Force two-norm initial, final = 0.488809 1.55161e-08 Force max component initial, final = 0.451098 1.21114e-08 Final line search alpha, max atom move = 1 1.21114e-08 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 75.50 Neigh | 2.1915 | 2.1915 | 2.1915 | 0.0 | 15.62 Comm | 0.43553 | 0.43553 | 0.43553 | 0.0 | 3.10 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0019085 | 0.0019085 | 0.0019085 | 0.0 | 0.01 Other | | 0.8074 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 506 Dangerous builds = 401 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882601 -185.41964 -185.41964 21.050325 -17.50586 -33.918193 114.57503 -185.41964 0 1882700 -185.42208 -185.42208 -2.463299 -3.3359331 -2.2453858 -1.8085781 -185.42208 0 1882800 -185.42217 -185.42217 0.89618657 1.7060767 1.5784795 -0.59599658 -185.42217 0 1882900 -185.42218 -185.42218 -0.40805037 -0.80276262 -0.50755796 0.086169458 -185.42218 0 1883000 -185.42219 -185.42219 -0.10905954 -0.072998844 0.05673866 -0.31091844 -185.42219 0 1883100 -185.42219 -185.42219 -0.043573931 -0.024677689 -0.019653567 -0.086390536 -185.42219 0 1883200 -185.42219 -185.42219 -0.0086435737 -0.016359374 -0.0068009937 -0.0027703533 -185.42219 0 1883300 -185.42219 -185.42219 -0.0022729605 -0.0047620175 0.0025756894 -0.0046325533 -185.42219 0 1883400 -185.42219 -185.42219 0.00014902406 0.00026338533 0.00028935373 -0.00010566688 -185.42219 0 1883471 -185.42219 -185.42219 1.8780685e-05 3.9192632e-05 3.7845863e-05 -2.069644e-05 -185.42219 0 Loop time of 12.5359 on 1 procs for 870 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.419643629 -185.422186192 -185.422186192 Force two-norm initial, final = 0.513924 3.54936e-07 Force max component initial, final = 0.477853 1.63522e-07 Final line search alpha, max atom move = 1 1.63522e-07 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.864 | 9.864 | 9.864 | 0.0 | 78.69 Neigh | 1.5487 | 1.5487 | 1.5487 | 0.0 | 12.35 Comm | 0.37648 | 0.37648 | 0.37648 | 0.0 | 3.00 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0017974 | 0.0017974 | 0.0017974 | 0.0 | 0.01 Other | | 0.7447 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 338 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883471 -185.34222 -185.34222 23.33604 -29.779339 -28.025368 127.81283 -185.34222 0 1883500 -185.34493 -185.34493 1.7754033 -6.8583063 10.030669 2.1538473 -185.34493 0 1883600 -185.34527 -185.34527 -2.2047006 -3.0002767 -2.2349487 -1.3788766 -185.34527 0 1883700 -185.34531 -185.34531 -0.15195157 -0.16543223 -0.41405998 0.1236375 -185.34531 0 1883800 -185.34531 -185.34531 -0.90997152 -0.97701414 -0.97259851 -0.78030192 -185.34531 0 1883900 -185.34531 -185.34531 0.1649556 0.049223097 0.22086749 0.22477622 -185.34531 0 1884000 -185.34531 -185.34531 0.041416574 -0.0068869746 0.10748067 0.02365603 -185.34531 0 1884100 -185.34531 -185.34531 0.051839368 0.087012207 0.029136833 0.039369065 -185.34531 0 1884200 -185.34531 -185.34531 -0.0043731187 -0.0044178487 -0.010887359 0.0021858515 -185.34531 0 1884300 -185.34531 -185.34531 0.010792717 0.012988414 0.015484795 0.0039049422 -185.34531 0 1884400 -185.34531 -185.34531 -0.0011338499 0.0068550767 -0.012482037 0.0022254105 -185.34531 0 1884500 -185.34531 -185.34531 -0.001643205 -0.0061149804 -0.0020306005 0.0032159659 -185.34531 0 1884548 -185.34531 -185.34531 -9.419476e-05 0.0001712804 0.00026117533 -0.00071504002 -185.34531 0 Loop time of 14.3216 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.342215017 -185.345310074 -185.345310074 Force two-norm initial, final = 0.570834 5.37209e-06 Force max component initial, final = 0.533194 2.98226e-06 Final line search alpha, max atom move = 0.5 1.49113e-06 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.996 | 11.996 | 11.996 | 0.0 | 83.76 Neigh | 1.0141 | 1.0141 | 1.0141 | 0.0 | 7.08 Comm | 0.38009 | 0.38009 | 0.38009 | 0.0 | 2.65 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0022218 | 0.0022218 | 0.0022218 | 0.0 | 0.02 Other | | 0.9291 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 177 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 : 1884548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884548 -185.26357 -185.26357 32.205801 -30.718818 -19.761814 147.09803 -185.26357 0 1884600 -185.26669 -185.26669 0.74012561 1.173945 1.6244496 -0.57801774 -185.26669 0 1884700 -185.26693 -185.26693 -0.11282153 0.43952069 0.49786441 -1.2758497 -185.26693 0 1884800 -185.26694 -185.26694 0.0050937009 0.39273465 0.46998118 -0.84743473 -185.26694 0 1884900 -185.26694 -185.26694 -0.0002236133 -0.014835085 -0.012963132 0.027127377 -185.26694 0 1885000 -185.26695 -185.26695 -0.036465117 -0.035972136 -0.093539245 0.020116029 -185.26695 0 1885100 -185.26695 -185.26695 0.019609708 0.018837934 0.0043365148 0.035654676 -185.26695 0 1885200 -185.26695 -185.26695 -0.00077123286 -8.9168011e-05 -0.0013675851 -0.00085694549 -185.26695 0 1885260 -185.26695 -185.26695 2.0273572e-06 2.129011e-06 1.926919e-06 2.0261416e-06 -185.26695 0 Loop time of 10.0188 on 1 procs for 712 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.263565255 -185.266945168 -185.266945168 Force two-norm initial, final = 0.643255 2.13546e-07 Force max component initial, final = 0.613837 3.98048e-08 Final line search alpha, max atom move = 0.5 1.99024e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1112 | 8.1112 | 8.1112 | 0.0 | 80.96 Neigh | 0.95002 | 0.95002 | 0.95002 | 0.0 | 9.48 Comm | 0.26745 | 0.26745 | 0.26745 | 0.0 | 2.67 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.021801 | 0.021801 | 0.021801 | 0.0 | 0.22 Other | | 0.6681 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22432 ave 22432 max 22432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22432 Ave neighs/atom = 193.379 Neighbor list builds = 232 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885260 -185.1878 -185.1878 37.494586 -31.912076 -13.770693 158.16653 -185.1878 0 1885300 -185.19095 -185.19095 1.7661692 1.2238649 2.7237068 1.350936 -185.19095 0 1885400 -185.19115 -185.19115 0.10634652 -0.11183497 0.055953586 0.37492095 -185.19115 0 1885500 -185.19116 -185.19116 0.4158988 -0.27261631 -0.084050434 1.6043632 -185.19116 0 1885600 -185.19116 -185.19116 0.19364888 0.019346136 0.15719504 0.40440547 -185.19116 0 1885700 -185.19116 -185.19116 -0.0045971346 -0.016764629 0.0041671706 -0.0011939454 -185.19116 0 1885800 -185.19116 -185.19116 -0.0050826713 -0.028695068 0.0089331118 0.0045139421 -185.19116 0 1885900 -185.19116 -185.19116 -0.023473742 -0.011063928 -0.016218697 -0.043138601 -185.19116 0 1886000 -185.19116 -185.19116 0.00033370527 -0.002259778 0.0039002305 -0.00063933674 -185.19116 0 1886100 -185.19116 -185.19116 8.1350431e-07 4.323987e-06 -1.3615543e-06 -5.2191983e-07 -185.19116 0 1886200 -185.19116 -185.19116 3.1343009e-07 2.5457489e-07 1.151211e-07 5.7059427e-07 -185.19116 0 1886300 -185.19116 -185.19116 3.2815017e-09 6.7316412e-09 -2.7472321e-09 5.8600961e-09 -185.19116 0 1886400 -185.19116 -185.19116 2.2540673e-08 1.3611228e-08 2.7957742e-08 2.6053048e-08 -185.19116 0 1886463 -185.19116 -185.19116 -1.6195402e-09 -4.0504885e-09 2.5841927e-09 -3.3923249e-09 -185.19116 0 Loop time of 15.7551 on 1 procs for 1203 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.18780384 -185.19115802 -185.19115802 Force two-norm initial, final = 0.686023 3.33529e-11 Force max component initial, final = 0.660288 1.69191e-11 Final line search alpha, max atom move = 1 1.69191e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.588 | 13.588 | 13.588 | 0.0 | 86.25 Neigh | 0.80337 | 0.80337 | 0.80337 | 0.0 | 5.10 Comm | 0.43394 | 0.43394 | 0.43394 | 0.0 | 2.75 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0024302 | 0.0024302 | 0.0024302 | 0.0 | 0.02 Other | | 0.9266 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 156 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886463 -185.11739 -185.11739 31.726546 -40.052438 -15.219677 150.45175 -185.11739 0 1886500 -185.12006 -185.12006 4.073939 19.807093 -7.2938104 -0.29146559 -185.12006 0 1886600 -185.12028 -185.12028 -0.49501271 -1.3419542 0.22144253 -0.36452644 -185.12028 0 1886700 -185.12033 -185.12033 -0.56061255 -0.4708193 -0.4427125 -0.76830586 -185.12033 0 1886800 -185.12033 -185.12033 0.022182088 -0.28453706 -0.15763729 0.50872061 -185.12033 0 1886900 -185.12033 -185.12033 0.13739395 0.11757594 0.16991432 0.12469159 -185.12033 0 1887000 -185.12033 -185.12033 0.0018465638 0.0035523183 0.0060318798 -0.0040445068 -185.12033 0 1887100 -185.12033 -185.12033 0.0099951608 0.0016735305 0.014077117 0.014234835 -185.12033 0 1887200 -185.12033 -185.12033 1.4040701e-05 -0.0007972448 0.00096390507 -0.00012453816 -185.12033 0 1887238 -185.12033 -185.12033 -4.4685312e-07 9.4998233e-05 0.00010074039 -0.00019707919 -185.12033 0 Loop time of 10.8269 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.117385987 -185.120330109 -185.120330109 Force two-norm initial, final = 0.662272 1.71845e-06 Force max component initial, final = 0.628321 8.22896e-07 Final line search alpha, max atom move = 1 8.22896e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6824 | 8.6824 | 8.6824 | 0.0 | 80.19 Neigh | 0.95014 | 0.95014 | 0.95014 | 0.0 | 8.78 Comm | 0.39716 | 0.39716 | 0.39716 | 0.0 | 3.67 Output | 0.016602 | 0.016602 | 0.016602 | 0.0 | 0.15 Modify | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.20 Other | | 0.7586 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 242 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887238 -185.054 -185.054 15.153615 -53.842906 -15.70981 115.01356 -185.054 0 1887300 -185.05596 -185.05596 1.1244043 3.3610331 0.38646752 -0.37428788 -185.05596 0 1887400 -185.05602 -185.05602 -0.30648635 -0.062807473 -0.23754046 -0.61911113 -185.05602 0 1887500 -185.05603 -185.05603 -0.031282138 -0.051493458 -0.00099239707 -0.04136056 -185.05603 0 1887600 -185.05603 -185.05603 -0.0029996186 -0.0075891453 -0.005501383 0.0040916727 -185.05603 0 1887700 -185.05603 -185.05603 -0.00037109282 -0.00045174069 -0.00053100148 -0.00013053629 -185.05603 0 1887709 -185.05603 -185.05603 0.00011535681 -0.00046718514 0.00042772274 0.00038553283 -185.05603 0 Loop time of 6.49084 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.05399698 -185.056025752 -185.056025752 Force two-norm initial, final = 0.542971 4.16628e-06 Force max component initial, final = 0.480485 1.95256e-06 Final line search alpha, max atom move = 1 1.95256e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1598 | 5.1598 | 5.1598 | 0.0 | 79.49 Neigh | 0.7152 | 0.7152 | 0.7152 | 0.0 | 11.02 Comm | 0.2888 | 0.2888 | 0.2888 | 0.0 | 4.45 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.01 Other | | 0.3259 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 134 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 : 1887709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887709 -184.99845 -184.99845 12.252394 -55.859548 -7.9258612 100.54259 -184.99845 0 1887800 -184.9999 -184.9999 -4.2307623 -0.17371341 -1.4830806 -11.035493 -184.9999 0 1887900 -184.99995 -184.99995 0.70935145 1.3248806 1.349181 -0.54600723 -184.99995 0 1888000 -184.99997 -184.99997 0.4918992 0.97892153 0.95722104 -0.46044497 -184.99997 0 1888100 -184.99997 -184.99997 -0.0040492505 -0.16162248 0.20487634 -0.055401606 -184.99997 0 1888200 -184.99997 -184.99997 0.0011568963 0.0028393945 -0.034530003 0.035161297 -184.99997 0 1888300 -184.99997 -184.99997 -0.0012907378 -0.016207181 0.065355612 -0.053020644 -184.99997 0 1888400 -184.99997 -184.99997 -0.00013855934 0.0012311445 -0.0017905846 0.00014376204 -184.99997 0 1888500 -184.99997 -184.99997 -0.00072995417 0.00076112133 0.00084399737 -0.0037949812 -184.99997 0 1888600 -184.99997 -184.99997 -8.1401479e-05 -0.00051570737 -0.00030800693 0.00057950987 -184.99997 0 1888700 -184.99997 -184.99997 4.0369523e-06 1.2252056e-05 3.9687404e-06 -4.1099392e-06 -184.99997 0 1888780 -184.99997 -184.99997 4.3508825e-07 1.4890171e-07 -8.0814447e-07 1.9645075e-06 -184.99997 0 Loop time of 15.2351 on 1 procs for 1071 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 = -184.998446903 -184.99997015 -184.99997015 Force two-norm initial, final = 0.488689 1.14452e-08 Force max component initial, final = 0.420106 8.20704e-09 Final line search alpha, max atom move = 1 8.20704e-09 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.13 | 12.13 | 12.13 | 0.0 | 79.62 Neigh | 1.66 | 1.66 | 1.66 | 0.0 | 10.90 Comm | 0.53222 | 0.53222 | 0.53222 | 0.0 | 3.49 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0022151 | 0.0022151 | 0.0022151 | 0.0 | 0.01 Other | | 0.91 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 372 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888780 -184.95256 -184.95256 8.7858615 -43.293298 -6.7562626 76.407145 -184.95256 0 1888800 -184.95347 -184.95347 2.7908477 3.8719118 4.3229012 0.17773019 -184.95347 0 1888900 -184.95355 -184.95355 -1.4826208 -0.53933671 -0.80001995 -3.1085058 -184.95355 0 1889000 -184.95357 -184.95357 -1.2502403 -0.27485063 -0.12382618 -3.3520442 -184.95357 0 1889100 -184.95358 -184.95358 -0.55374568 -0.049551854 -0.095792128 -1.5158931 -184.95358 0 1889200 -184.95359 -184.95359 -0.020064614 -0.14065972 0.05526499 0.025200886 -184.95359 0 1889300 -184.95359 -184.95359 0.010091669 0.025092651 -0.051870019 0.057052376 -184.95359 0 1889400 -184.95359 -184.95359 0.047571799 0.054277501 0.094600072 -0.0061621754 -184.95359 0 1889500 -184.95359 -184.95359 -0.0057192084 0.012338929 -0.011251677 -0.018244878 -184.95359 0 1889600 -184.95359 -184.95359 -1.6227629e-05 -0.00016000749 -0.00011462587 0.00022595047 -184.95359 0 1889700 -184.95359 -184.95359 -4.0498779e-08 8.7550808e-08 -5.29492e-08 -1.5609795e-07 -184.95359 0 1889712 -184.95359 -184.95359 -5.5628929e-09 4.6423045e-08 5.363918e-08 -1.167509e-07 -184.95359 0 Loop time of 14.0223 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.952562263 -184.953587038 -184.953587038 Force two-norm initial, final = 0.374159 5.81542e-10 Force max component initial, final = 0.319308 4.87847e-10 Final line search alpha, max atom move = 1 4.87847e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 76.35 Neigh | 2.023 | 2.023 | 2.023 | 0.0 | 14.43 Comm | 0.52711 | 0.52711 | 0.52711 | 0.0 | 3.76 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.01 Other | | 0.7638 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 472 Dangerous builds = 379 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889712 -184.91699 -184.91699 5.1340896 -33.199505 -10.222737 58.824511 -184.91699 0 1889800 -184.91759 -184.91759 -0.11079471 0.51789238 -0.29230443 -0.55797209 -184.91759 0 1889900 -184.9176 -184.9176 0.032384585 0.082447463 -0.08063406 0.095340353 -184.9176 0 1890000 -184.9176 -184.9176 -0.0018680195 0.0038912208 0.010017077 -0.019512356 -184.9176 0 1890100 -184.9176 -184.9176 0.0022865013 0.029212859 -0.020579994 -0.0017733612 -184.9176 0 1890200 -184.9176 -184.9176 -1.8287213e-05 8.1169123e-05 7.4685884e-05 -0.00021071665 -184.9176 0 1890250 -184.9176 -184.9176 -4.0102339e-05 -4.1090258e-05 -4.3478567e-05 -3.5738194e-05 -184.9176 0 Loop time of 7.11962 on 1 procs for 538 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 = -184.916992021 -184.917598869 -184.917598869 Force two-norm initial, final = 0.290064 4.0624e-07 Force max component initial, final = 0.245868 1.81746e-07 Final line search alpha, max atom move = 1 1.81746e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1751 | 6.1751 | 6.1751 | 0.0 | 86.73 Neigh | 0.30533 | 0.30533 | 0.30533 | 0.0 | 4.29 Comm | 0.25189 | 0.25189 | 0.25189 | 0.0 | 3.54 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.02 Other | | 0.386 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 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 : 1890250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890250 -184.89273 -184.89273 5.0581145 -24.330902 -2.1665662 41.671812 -184.89273 0 1890300 -184.893 -184.893 0.64933888 0.59844858 0.20322406 1.146344 -184.893 0 1890400 -184.89301 -184.89301 0.28552505 -0.19598798 0.43095922 0.6216039 -184.89301 0 1890500 -184.89301 -184.89301 0.10018812 0.079592955 0.085309147 0.13566226 -184.89301 0 1890600 -184.89301 -184.89301 -0.010736765 -0.018634428 -0.026988972 0.013413105 -184.89301 0 1890700 -184.89301 -184.89301 0.0021150195 0.0026288573 0.0013142979 0.0024019032 -184.89301 0 1890769 -184.89301 -184.89301 -0.0036662986 -0.0016201497 -0.0052040422 -0.0041747039 -184.89301 0 Loop time of 6.93573 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.892728489 -184.893011988 -184.893011988 Force two-norm initial, final = 0.205042 2.87334e-05 Force max component initial, final = 0.174195 2.17543e-05 Final line search alpha, max atom move = 1 2.17543e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0495 | 6.0495 | 6.0495 | 0.0 | 87.22 Neigh | 0.27378 | 0.27378 | 0.27378 | 0.0 | 3.95 Comm | 0.14213 | 0.14213 | 0.14213 | 0.0 | 2.05 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.021527 | 0.021527 | 0.021527 | 0.0 | 0.31 Other | | 0.4486 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890769 -184.88056 -184.88056 -3.5288694 -21.321407 -5.0387991 15.773598 -184.88056 0 1890800 -184.88062 -184.88062 -1.5347187 -2.3064475 -3.217368 0.91965932 -184.88062 0 1890900 -184.88062 -184.88062 0.032173201 0.031645562 -0.068218364 0.1330924 -184.88062 0 1891000 -184.88062 -184.88062 0.018238404 0.041566376 0.064944303 -0.051795469 -184.88062 0 1891100 -184.88062 -184.88062 -0.11227175 -0.038705781 -0.058349504 -0.23975998 -184.88062 0 1891200 -184.88062 -184.88062 -0.016303229 -0.0083881152 -0.018593111 -0.02192846 -184.88062 0 1891300 -184.88062 -184.88062 -0.005379508 -0.013919942 0.016299667 -0.018518248 -184.88062 0 1891400 -184.88062 -184.88062 -0.0010856761 -0.001469375 -0.00024413282 -0.0015435204 -184.88062 0 1891500 -184.88062 -184.88062 -1.1259081e-05 -2.1586152e-05 -9.9326225e-06 -2.2584689e-06 -184.88062 0 1891600 -184.88062 -184.88062 -2.7164355e-06 3.6020368e-06 -6.7477172e-06 -5.0036262e-06 -184.88062 0 1891700 -184.88062 -184.88062 2.1872237e-06 -1.7827724e-07 4.1901823e-06 2.549766e-06 -184.88062 0 1891798 -184.88062 -184.88062 1.0163687e-07 5.0940477e-08 3.462129e-07 -9.2242762e-08 -184.88062 0 Loop time of 13.1414 on 1 procs for 1029 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 = -184.880561365 -184.880623642 -184.880623642 Force two-norm initial, final = 0.114036 2.01246e-09 Force max component initial, final = 0.089133 1.44728e-09 Final line search alpha, max atom move = 1 1.44728e-09 Iterations, force evaluations = 1029 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.771 | 11.771 | 11.771 | 0.0 | 89.57 Neigh | 0.12005 | 0.12005 | 0.12005 | 0.0 | 0.91 Comm | 0.30854 | 0.30854 | 0.30854 | 0.0 | 2.35 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0021343 | 0.0021343 | 0.0021343 | 0.0 | 0.02 Other | | 0.9393 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891798 -184.88065 -184.88065 0.0020273178 -0.095666933 0.16561872 -0.063869832 -184.88065 0 1891800 -184.88066 -184.88066 0.77705573 4.666299 0.00036016364 -2.335492 -184.88066 0 1891900 -184.88066 -184.88066 0.037359773 0.036328103 0.038151754 0.037599463 -184.88066 0 1892000 -184.88066 -184.88066 -0.14783688 -0.10372638 -0.13420703 -0.20557725 -184.88066 0 1892100 -184.88066 -184.88066 0.0035697464 0.0066101238 0.013585196 -0.0094860809 -184.88066 0 1892200 -184.88066 -184.88066 0.0046262329 -0.010634543 0.019134519 0.0053787221 -184.88066 0 1892300 -184.88066 -184.88066 -0.019389739 -0.013954907 -0.017622253 -0.026592058 -184.88066 0 1892400 -184.88066 -184.88066 -0.0027989995 -0.013184235 -0.0039707437 0.0087579799 -184.88066 0 1892500 -184.88066 -184.88066 -0.0031014582 -0.0022608096 -0.0032933574 -0.0037502074 -184.88066 0 1892600 -184.88066 -184.88066 5.2913404e-06 1.4420206e-05 -1.0421587e-05 1.1875402e-05 -184.88066 0 1892700 -184.88066 -184.88066 0.00028775416 0.00030003851 0.00032337505 0.00023984893 -184.88066 0 1892800 -184.88066 -184.88066 -5.4035178e-05 -7.1903849e-05 -6.7497214e-05 -2.2704471e-05 -184.88066 0 1892900 -184.88066 -184.88066 -1.841592e-05 -1.6644009e-05 -1.8851242e-05 -1.9752509e-05 -184.88066 0 1892920 -184.88066 -184.88066 -5.5156092e-10 -4.2721874e-08 4.812095e-08 -7.0537581e-09 -184.88066 0 Loop time of 14.047 on 1 procs for 1122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.880654225 -184.880658444 -184.880658444 Force two-norm initial, final = 0.00496885 1.5648e-09 Force max component initial, final = 0.00148876 4.45632e-10 Final line search alpha, max atom move = 0.5 2.22816e-10 Iterations, force evaluations = 1122 2243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.739 | 12.739 | 12.739 | 0.0 | 90.69 Neigh | 0.023449 | 0.023449 | 0.023449 | 0.0 | 0.17 Comm | 0.26894 | 0.26894 | 0.26894 | 0.0 | 1.91 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.039036 | 0.039036 | 0.039036 | 0.0 | 0.28 Other | | 0.9763 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 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 : 1892920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892920 -184.89324 -184.89324 3.4392612 26.812705 -0.4254155 -16.069506 -184.89324 0 1893000 -184.8933 -184.8933 0.16401885 0.51287208 -0.24929896 0.22848343 -184.8933 0 1893100 -184.8933 -184.8933 -0.34663405 -0.38225319 -0.27292705 -0.3847219 -184.8933 0 1893200 -184.89331 -184.89331 0.13093427 0.31469482 0.089232368 -0.011124364 -184.89331 0 1893300 -184.89331 -184.89331 -0.0099751593 -0.019528127 -0.041693648 0.031296297 -184.89331 0 1893400 -184.89331 -184.89331 0.023383291 0.0058456374 0.014369543 0.049934693 -184.89331 0 1893500 -184.89331 -184.89331 -0.046370425 -0.069383858 -0.047418568 -0.022308851 -184.89331 0 1893600 -184.89331 -184.89331 0.00031443473 0.0035137038 0.0026955442 -0.0052659438 -184.89331 0 1893648 -184.89331 -184.89331 -3.8746284e-05 0.00057308422 0.00013215797 -0.00082148104 -184.89331 0 Loop time of 9.27956 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.893238583 -184.893305663 -184.893305663 Force two-norm initial, final = 0.13171 9.47725e-06 Force max component initial, final = 0.112087 3.43435e-06 Final line search alpha, max atom move = 1 3.43435e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.181 | 8.181 | 8.181 | 0.0 | 88.16 Neigh | 0.17575 | 0.17575 | 0.17575 | 0.0 | 1.89 Comm | 0.2471 | 0.2471 | 0.2471 | 0.0 | 2.66 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.02 Other | | 0.674 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893648 -184.91764 -184.91764 -4.8728505 23.350064 3.0669332 -41.035549 -184.91764 0 1893700 -184.91791 -184.91791 2.9041077 -0.13381125 5.935518 2.9106164 -184.91791 0 1893800 -184.91792 -184.91792 0.18564979 -0.10940052 -0.029949737 0.69629962 -184.91792 0 1893900 -184.91793 -184.91793 0.25135832 0.097968686 0.19303738 0.46306889 -184.91793 0 1894000 -184.91793 -184.91793 -0.031730474 -0.03747078 -0.051777138 -0.0059435049 -184.91793 0 1894100 -184.91793 -184.91793 -0.030129337 -0.021548081 -0.018268456 -0.050571472 -184.91793 0 1894200 -184.91793 -184.91793 -9.7077534e-05 -9.4439482e-05 -2.782501e-05 -0.00016896811 -184.91793 0 1894300 -184.91793 -184.91793 -9.634208e-06 -1.5864994e-05 -2.0507501e-05 7.4698717e-06 -184.91793 0 1894400 -184.91793 -184.91793 -6.8932927e-07 -6.4382364e-07 -9.6529138e-07 -4.5887278e-07 -184.91793 0 1894500 -184.91793 -184.91793 -1.6232874e-09 -2.1940495e-10 6.240366e-10 -5.2744939e-09 -184.91793 0 Loop time of 11.3162 on 1 procs for 852 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.917641494 -184.917931039 -184.917931039 Force two-norm initial, final = 0.20086 3.38079e-11 Force max component initial, final = 0.171547 2.20506e-11 Final line search alpha, max atom move = 1 2.20506e-11 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4592 | 9.4592 | 9.4592 | 0.0 | 83.59 Neigh | 0.66948 | 0.66948 | 0.66948 | 0.0 | 5.92 Comm | 0.36196 | 0.36196 | 0.36196 | 0.0 | 3.20 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.038498 | 0.038498 | 0.038498 | 0.0 | 0.34 Other | | 0.7868 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 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 : 1894500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894500 -184.95327 -184.95327 -4.71162 33.084916 9.9573442 -57.17712 -184.95327 0 1894600 -184.95383 -184.95383 1.1028417 0.7901695 0.34175699 2.1765985 -184.95383 0 1894700 -184.95384 -184.95384 0.097428491 0.20678055 0.096062136 -0.010557211 -184.95384 0 1894800 -184.95384 -184.95384 -0.016124103 -0.0091220424 -0.028439031 -0.010811234 -184.95384 0 1894900 -184.95384 -184.95384 0.006694024 -0.0041257969 0.065682169 -0.0414743 -184.95384 0 1895000 -184.95384 -184.95384 0.00059466755 0.00052756409 0.00082037864 0.00043605991 -184.95384 0 1895100 -184.95384 -184.95384 6.0377524e-06 4.4336637e-05 -1.7741878e-05 -8.4815018e-06 -184.95384 0 1895200 -184.95384 -184.95384 2.5703755e-05 7.0961381e-05 3.7045789e-06 2.4453042e-06 -184.95384 0 1895222 -184.95384 -184.95384 -1.0006946e-07 -7.0225886e-06 -6.6499814e-06 1.3372362e-05 -184.95384 0 Loop time of 9.62748 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.953265188 -184.953841533 -184.953841533 Force two-norm initial, final = 0.283581 7.07871e-08 Force max component initial, final = 0.239001 5.59027e-08 Final line search alpha, max atom move = 1 5.59027e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2798 | 8.2798 | 8.2798 | 0.0 | 86.00 Neigh | 0.50386 | 0.50386 | 0.50386 | 0.0 | 5.23 Comm | 0.24054 | 0.24054 | 0.24054 | 0.0 | 2.50 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.02 Other | | 0.6016 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22428 ave 22428 max 22428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22428 Ave neighs/atom = 193.345 Neighbor list builds = 115 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 : 1895222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895222 -184.99879 -184.99879 -16.028865 33.205099 6.0035492 -87.295244 -184.99879 0 1895300 -184.99983 -184.99983 -3.472445 -2.2151177 1.6592521 -9.8614695 -184.99983 0 1895400 -184.99987 -184.99987 0.29539799 0.05871477 0.059120846 0.76835837 -184.99987 0 1895500 -184.99988 -184.99988 -0.02110392 -0.057720314 0.0613579 -0.066949346 -184.99988 0 1895600 -184.99988 -184.99988 -0.010202973 -0.0069687644 -0.0008885495 -0.022751604 -184.99988 0 1895700 -184.99988 -184.99988 -0.0089937664 0.009135119 -0.013706521 -0.022409897 -184.99988 0 1895800 -184.99988 -184.99988 0.00016988691 -0.00042141886 0.00085195768 7.91219e-05 -184.99988 0 1895900 -184.99988 -184.99988 -0.00021286658 -0.00039091534 -3.3312071e-05 -0.00021437234 -184.99988 0 1895961 -184.99988 -184.99988 1.0596564e-08 -2.4102003e-07 -3.7981812e-07 6.5262784e-07 -184.99988 0 Loop time of 10.5059 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.99878726 -184.999881035 -184.999881035 Force two-norm initial, final = 0.396742 1.02398e-07 Force max component initial, final = 0.364866 2.53944e-08 Final line search alpha, max atom move = 0.5 1.26972e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3828 | 8.3828 | 8.3828 | 0.0 | 79.79 Neigh | 1.111 | 1.111 | 1.111 | 0.0 | 10.57 Comm | 0.22599 | 0.22599 | 0.22599 | 0.0 | 2.15 Output | 0.020729 | 0.020729 | 0.020729 | 0.0 | 0.20 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.02 Other | | 0.7638 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 246 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895961 -185.05351 -185.05351 -18.86155 41.898865 5.5250372 -104.00855 -185.05351 0 1896000 -185.05494 -185.05494 -18.687095 -10.748684 -22.777239 -22.535363 -185.05494 0 1896100 -185.05508 -185.05508 -0.14765819 -0.47052407 -0.68245422 0.71000373 -185.05508 0 1896200 -185.05511 -185.05511 -0.034474304 0.26032791 -0.10757111 -0.25617972 -185.05511 0 1896300 -185.05511 -185.05511 0.007999012 0.01964918 0.033988769 -0.029640913 -185.05511 0 1896400 -185.05511 -185.05511 0.030384596 0.028690719 0.027202371 0.035260699 -185.05511 0 1896500 -185.05511 -185.05511 1.6500864e-05 0.0014863115 0.00040933151 -0.0018461404 -185.05511 0 1896572 -185.05511 -185.05511 1.0108991e-05 -0.00011801943 1.8375242e-05 0.00012997116 -185.05511 0 Loop time of 8.8364 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.0535129 -185.055108512 -185.055108512 Force two-norm initial, final = 0.47584 7.77415e-07 Force max component initial, final = 0.43464 5.43207e-07 Final line search alpha, max atom move = 1 5.43207e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9321 | 6.9321 | 6.9321 | 0.0 | 78.45 Neigh | 1.1327 | 1.1327 | 1.1327 | 0.0 | 12.82 Comm | 0.32062 | 0.32062 | 0.32062 | 0.0 | 3.63 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.01 Other | | 0.4495 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 252 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896572 -185.1164 -185.1164 -19.343244 46.773876 12.430194 -117.2338 -185.1164 0 1896600 -185.11827 -185.11827 -6.0115444 3.8378866 -27.266831 5.3943117 -185.11827 0 1896700 -185.11856 -185.11856 -2.9430476 -4.7920557 -4.1302426 0.093155515 -185.11856 0 1896800 -185.11861 -185.11861 -1.9419104 -3.4235805 -4.165392 1.7632414 -185.11861 0 1896900 -185.11863 -185.11863 -0.63509336 -1.2637983 -1.1955571 0.55407532 -185.11863 0 1897000 -185.11863 -185.11863 -0.3326531 -0.8320428 -0.65350938 0.48759289 -185.11863 0 1897100 -185.11863 -185.11863 -0.029278038 -0.026383291 -0.0607734 -0.00067742291 -185.11863 0 1897200 -185.11863 -185.11863 -0.0058972333 -0.0014815387 -0.0065244058 -0.0096857553 -185.11863 0 1897300 -185.11863 -185.11863 0.0058990022 0.0058689946 0.0055042276 0.0063237843 -185.11863 0 1897400 -185.11863 -185.11863 -1.2871166e-07 -2.5423612e-08 -3.1707684e-09 -3.575406e-07 -185.11863 0 Loop time of 12.5588 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.116399464 -185.11863366 -185.11863366 Force two-norm initial, final = 0.537529 1.62723e-08 Force max component initial, final = 0.4898 4.55149e-09 Final line search alpha, max atom move = 0.5 2.27575e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4972 | 9.4972 | 9.4972 | 0.0 | 75.62 Neigh | 1.9687 | 1.9687 | 1.9687 | 0.0 | 15.68 Comm | 0.47215 | 0.47215 | 0.47215 | 0.0 | 3.76 Output | 0.020661 | 0.020661 | 0.020661 | 0.0 | 0.16 Modify | 0.0017526 | 0.0017526 | 0.0017526 | 0.0 | 0.01 Other | | 0.5984 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 440 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897400 -185.18665 -185.18665 -23.665989 47.216473 20.483253 -138.69769 -185.18665 0 1897500 -185.18937 -185.18937 0.03231283 -1.6301049 -0.73417974 2.4612231 -185.18937 0 1897600 -185.18946 -185.18946 1.0897544 -0.052768068 -0.706043 4.0280744 -185.18946 0 1897700 -185.18949 -185.18949 -1.7781116 -1.1655199 -1.200712 -2.9681031 -185.18949 0 1897800 -185.1895 -185.1895 -0.36466802 -1.0559677 1.4045089 -1.4425453 -185.1895 0 1897900 -185.18951 -185.18951 0.27217972 0.28864673 0.18881477 0.33907766 -185.18951 0 1898000 -185.18951 -185.18951 0.35767749 0.40989864 0.44081879 0.22231504 -185.18951 0 1898100 -185.18951 -185.18951 0.042514357 0.026451207 0.054512368 0.046579495 -185.18951 0 1898200 -185.18951 -185.18951 0.014396587 0.034503241 0.020935028 -0.012248508 -185.18951 0 1898300 -185.18951 -185.18951 -0.017690388 0.028887739 -0.020403803 -0.061555099 -185.18951 0 1898400 -185.18951 -185.18951 -0.024547779 -0.021907067 -0.038607591 -0.01312868 -185.18951 0 1898500 -185.18951 -185.18951 -0.020997648 -0.029503112 -0.021265976 -0.012223855 -185.18951 0 1898600 -185.18951 -185.18951 1.410855e-05 -6.0578132e-05 0.00013957903 -3.667525e-05 -185.18951 0 1898700 -185.18951 -185.18951 5.1793918e-07 4.4704343e-07 1.0367942e-07 1.0030947e-06 -185.18951 0 1898800 -185.18951 -185.18951 -1.182988e-09 -7.2175749e-10 -1.8150339e-09 -1.0121725e-09 -185.18951 0 1898860 -185.18951 -185.18951 3.9584463e-10 1.6861044e-09 7.9461207e-10 -1.2931826e-09 -185.18951 0 Loop time of 20.8735 on 1 procs for 1460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.18665234 -185.18950813 -185.18950813 Force two-norm initial, final = 0.625903 1.27885e-11 Force max component initial, final = 0.579312 7.03838e-12 Final line search alpha, max atom move = 1 7.03838e-12 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.463 | 16.463 | 16.463 | 0.0 | 78.87 Neigh | 2.3116 | 2.3116 | 2.3116 | 0.0 | 11.07 Comm | 0.51033 | 0.51033 | 0.51033 | 0.0 | 2.44 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.0031161 | 0.0031161 | 0.0031161 | 0.0 | 0.01 Other | | 1.585 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 544 Dangerous builds = 454 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898860 -185.26253 -185.26253 -27.383307 44.998786 19.667604 -146.81631 -185.26253 0 1898900 -185.26537 -185.26537 -10.337674 -9.7338607 -6.8523661 -14.426796 -185.26537 0 1899000 -185.26561 -185.26561 -8.4761249 -11.298448 -10.423006 -3.7069211 -185.26561 0 1899100 -185.26572 -185.26572 -3.7794472 -4.6195426 -5.3577277 -1.3610713 -185.26572 0 1899200 -185.26573 -185.26573 -0.75824491 -1.1680003 -0.99456519 -0.11216923 -185.26573 0 1899300 -185.26573 -185.26573 -0.16062391 0.031900136 0.18930057 -0.70307244 -185.26573 0 1899400 -185.26573 -185.26573 -0.37065874 -0.14093996 -0.30020591 -0.67083036 -185.26573 0 1899500 -185.26574 -185.26574 0.1531425 0.30893873 0.28300399 -0.13251521 -185.26574 0 1899600 -185.26574 -185.26574 -0.028517061 -0.0049558596 -0.096597502 0.01600218 -185.26574 0 1899700 -185.26574 -185.26574 -0.085255551 -0.13326274 0.0090067527 -0.13151066 -185.26574 0 1899800 -185.26574 -185.26574 -0.062417996 -0.11167913 -0.081833569 0.0062587146 -185.26574 0 1899900 -185.26574 -185.26574 -0.029525445 -0.11259371 0.0057803344 0.018237041 -185.26574 0 1900000 -185.26574 -185.26574 0.0040921581 -0.0076209582 0.0095279233 0.010369509 -185.26574 0 1900100 -185.26574 -185.26574 2.6896651e-06 -5.7088402e-06 5.9030072e-06 7.8748284e-06 -185.26574 0 1900200 -185.26574 -185.26574 5.2518315e-07 1.2943523e-06 1.1621892e-06 -8.8099206e-07 -185.26574 0 1900300 -185.26574 -185.26574 -1.115455e-07 -4.7643883e-08 -8.0027983e-08 -2.0696462e-07 -185.26574 0 1900400 -185.26574 -185.26574 7.0031248e-09 9.2244424e-09 6.3018177e-09 5.4831143e-09 -185.26574 0 1900476 -185.26574 -185.26574 -1.6425952e-09 -2.6705778e-09 -1.497819e-09 -7.5938884e-10 -185.26574 0 Loop time of 22.7101 on 1 procs for 1616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.262527334 -185.265736637 -185.265736637 Force two-norm initial, final = 0.65504 1.32373e-11 Force max component initial, final = 0.612993 1.11436e-11 Final line search alpha, max atom move = 1 1.11436e-11 Iterations, force evaluations = 1616 3232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.353 | 18.353 | 18.353 | 0.0 | 80.82 Neigh | 2.1937 | 2.1937 | 2.1937 | 0.0 | 9.66 Comm | 0.68804 | 0.68804 | 0.68804 | 0.0 | 3.03 Output | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.00 Modify | 0.003361 | 0.003361 | 0.003361 | 0.0 | 0.01 Other | | 1.471 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 Neighbor list builds = 526 Dangerous builds = 467 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900476 -185.34105 -185.34105 -28.150057 35.290103 19.304162 -139.04444 -185.34105 0 1900500 -185.34372 -185.34372 -1.6846899 2.9103023 -3.6240162 -4.3403558 -185.34372 0 1900600 -185.34402 -185.34402 3.2284841 1.3788162 0.65087455 7.6557617 -185.34402 0 1900700 -185.34412 -185.34412 1.8801185 -0.31351159 -0.37395971 6.3278267 -185.34412 0 1900800 -185.34415 -185.34415 0.92729671 -0.2034086 0.037016832 2.9482819 -185.34415 0 1900900 -185.34416 -185.34416 -0.037488612 -0.094396305 -0.27021983 0.2521503 -185.34416 0 1901000 -185.34416 -185.34416 0.22338711 0.51536851 0.20566682 -0.050874005 -185.34416 0 1901100 -185.34417 -185.34417 0.023962964 0.07335636 -0.19276271 0.19129524 -185.34417 0 1901200 -185.34417 -185.34417 0.132413 0.012506798 0.23167395 0.15305827 -185.34417 0 1901300 -185.34417 -185.34417 -0.024095069 -0.039246624 -0.0088248401 -0.024213743 -185.34417 0 1901400 -185.34417 -185.34417 0.0076691573 0.006678061 0.0028176443 0.013511767 -185.34417 0 1901500 -185.34417 -185.34417 0.0021844287 0.0059648907 -0.00013868833 0.0007270838 -185.34417 0 1901600 -185.34417 -185.34417 -6.0308554e-06 0.0003223197 -0.00037773395 3.7321687e-05 -185.34417 0 1901609 -185.34417 -185.34417 -7.9044318e-06 -6.6144673e-06 -7.2715166e-06 -9.8273116e-06 -185.34417 0 Loop time of 17.1874 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.341054801 -185.344165358 -185.344165358 Force two-norm initial, final = 0.613728 9.79733e-08 Force max component initial, final = 0.580342 4.10268e-08 Final line search alpha, max atom move = 0.5 2.05134e-08 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.726 | 12.726 | 12.726 | 0.0 | 74.04 Neigh | 2.8994 | 2.8994 | 2.8994 | 0.0 | 16.87 Comm | 0.4908 | 0.4908 | 0.4908 | 0.0 | 2.86 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.02274 | 0.02274 | 0.02274 | 0.0 | 0.13 Other | | 1.048 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 616 Dangerous builds = 569 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901609 -185.41797 -185.41797 -33.616955 18.432644 19.120193 -138.4037 -185.41797 0 1901700 -185.42097 -185.42097 2.4417697 -0.87886659 1.7790828 6.4250927 -185.42097 0 1901800 -185.42105 -185.42105 -0.20428869 -0.032872254 0.04238395 -0.62237776 -185.42105 0 1901900 -185.42105 -185.42105 -0.051461738 -0.038429634 -0.043928529 -0.072027052 -185.42105 0 1902000 -185.42105 -185.42105 -0.18632017 -0.22167756 -0.20825781 -0.12902512 -185.42105 0 1902100 -185.42105 -185.42105 -0.00056502477 -0.003886171 0.0028477379 -0.00065664122 -185.42105 0 1902200 -185.42105 -185.42105 -0.0021439084 -0.003110241 -0.0016652408 -0.0016562435 -185.42105 0 1902300 -185.42105 -185.42105 -2.5892639e-05 -6.6022071e-05 -8.8116335e-05 7.6460489e-05 -185.42105 0 1902400 -185.42105 -185.42105 -3.1066209e-05 -0.00012348076 -4.4689341e-05 7.4971477e-05 -185.42105 0 1902478 -185.42105 -185.42105 -1.8837638e-07 -2.0004368e-07 -2.5358403e-07 -1.1150143e-07 -185.42105 0 Loop time of 11.9547 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 = -185.417973408 -185.421054199 -185.421054199 Force two-norm initial, final = 0.597538 1.83454e-09 Force max component initial, final = 0.577499 1.05772e-09 Final line search alpha, max atom move = 1 1.05772e-09 Iterations, force evaluations = 869 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6506 | 9.6506 | 9.6506 | 0.0 | 80.73 Neigh | 1.0384 | 1.0384 | 1.0384 | 0.0 | 8.69 Comm | 0.37327 | 0.37327 | 0.37327 | 0.0 | 3.12 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 0.02 Other | | 0.8904 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 237 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902478 -185.48966 -185.48966 -25.600334 15.079877 29.908158 -121.78904 -185.48966 0 1902500 -185.49186 -185.49186 -8.2311537 -5.5994027 -11.683127 -7.4109313 -185.49186 0 1902600 -185.49215 -185.49215 -0.34537251 -4.6267494 -0.64664571 4.2372776 -185.49215 0 1902700 -185.49218 -185.49218 0.62310662 0.5559894 0.33038157 0.9829489 -185.49218 0 1902800 -185.49219 -185.49219 0.050440521 0.15424324 -0.025420149 0.022498475 -185.49219 0 1902900 -185.49219 -185.49219 0.011070872 -0.029099767 0.065087484 -0.0027751009 -185.49219 0 1903000 -185.49219 -185.49219 0.0011288665 4.0025427e-05 -0.00064516579 0.0039917399 -185.49219 0 1903073 -185.49219 -185.49219 -0.00085093367 8.4233582e-05 -7.1370719e-05 -0.0025656639 -185.49219 0 Loop time of 8.26569 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.489656134 -185.492185665 -185.492185665 Force two-norm initial, final = 0.535662 1.11745e-05 Force max component initial, final = 0.508007 1.07045e-05 Final line search alpha, max atom move = 1 1.07045e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7437 | 6.7437 | 6.7437 | 0.0 | 81.59 Neigh | 0.56272 | 0.56272 | 0.56272 | 0.0 | 6.81 Comm | 0.25803 | 0.25803 | 0.25803 | 0.0 | 3.12 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.01 Other | | 0.6998 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 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 : 1903073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903073 -185.55141 -185.55141 -20.161341 4.8367872 37.813547 -103.13436 -185.55141 0 1903100 -185.5531 -185.5531 4.8170724 0.8086974 2.6169385 11.025581 -185.5531 0 1903200 -185.55326 -185.55326 -3.9578384 -5.0205922 -2.5555267 -4.2973964 -185.55326 0 1903300 -185.55328 -185.55328 -0.25915528 0.75432218 0.9564296 -2.4882176 -185.55328 0 1903400 -185.55328 -185.55328 -0.075627177 -0.039599519 -0.044028151 -0.14325386 -185.55328 0 1903500 -185.55328 -185.55328 0.025726977 -0.010604903 0.035644678 0.052141156 -185.55328 0 1903600 -185.55328 -185.55328 3.8849866e-06 -8.1140931e-06 2.0448165e-06 1.7724237e-05 -185.55328 0 1903700 -185.55328 -185.55328 -2.4391512e-06 -2.1665287e-06 -3.4562637e-06 -1.6946611e-06 -185.55328 0 1903758 -185.55328 -185.55328 1.0124566e-06 5.577588e-06 -5.0500997e-06 2.5098814e-06 -185.55328 0 Loop time of 9.2901 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 = -185.551406017 -185.553279237 -185.553279237 Force two-norm initial, final = 0.465948 3.3141e-08 Force max component initial, final = 0.430089 2.32535e-08 Final line search alpha, max atom move = 1 2.32535e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8047 | 7.8047 | 7.8047 | 0.0 | 84.01 Neigh | 0.62355 | 0.62355 | 0.62355 | 0.0 | 6.71 Comm | 0.29417 | 0.29417 | 0.29417 | 0.0 | 3.17 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.01 Other | | 0.5661 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 159 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 : 1903758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903758 -185.59986 -185.59986 -11.652798 -8.9433933 50.043495 -76.058496 -185.59986 0 1903800 -185.6009 -185.6009 -8.2446978 -4.1348454 -11.42151 -9.1777378 -185.6009 0 1903900 -185.60097 -185.60097 -0.21200812 -1.8788109 -0.64810097 1.8908875 -185.60097 0 1904000 -185.60099 -185.60099 0.50867492 0.43039295 0.42192795 0.67370386 -185.60099 0 1904100 -185.60099 -185.60099 0.68024478 0.85222416 0.55990068 0.62860951 -185.60099 0 1904200 -185.60099 -185.60099 0.027485155 0.028002469 0.063394938 -0.00894194 -185.60099 0 1904300 -185.60099 -185.60099 -0.01420233 -0.0036366734 -0.011234759 -0.027735559 -185.60099 0 1904400 -185.60099 -185.60099 0.0010515605 0.0033559722 0.0047898083 -0.004991099 -185.60099 0 1904406 -185.60099 -185.60099 0.0043979464 0.0019662925 0.0038770317 0.007350515 -185.60099 0 Loop time of 9.19422 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.599862935 -185.600991852 -185.600991852 Force two-norm initial, final = 0.386827 3.56331e-05 Force max component initial, final = 0.317118 3.06534e-05 Final line search alpha, max atom move = 1 3.06534e-05 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3329 | 7.3329 | 7.3329 | 0.0 | 79.76 Neigh | 1.0089 | 1.0089 | 1.0089 | 0.0 | 10.97 Comm | 0.22784 | 0.22784 | 0.22784 | 0.0 | 2.48 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.24 Other | | 0.6027 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 232 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 : 1904406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904406 -185.63292 -185.63292 -6.6458632 -24.602189 54.956202 -50.291603 -185.63292 0 1904500 -185.63345 -185.63345 0.72415524 0.8043977 1.618555 -0.250487 -185.63345 0 1904600 -185.63347 -185.63347 1.6083937 2.1660948 2.313059 0.34602744 -185.63347 0 1904700 -185.63347 -185.63347 0.21367887 0.49123442 0.40126701 -0.25146481 -185.63347 0 1904800 -185.63348 -185.63348 0.011500307 -0.056219996 0.12436845 -0.033647529 -185.63348 0 1904900 -185.63348 -185.63348 0.10271829 0.14758095 0.095546228 0.065027685 -185.63348 0 1905000 -185.63348 -185.63348 -0.023316825 -0.054797684 0.0023544494 -0.017507241 -185.63348 0 1905100 -185.63348 -185.63348 -0.0011637651 0.012312612 0.0039103929 -0.0197143 -185.63348 0 1905198 -185.63348 -185.63348 1.0856821e-06 -7.5098395e-06 1.0493488e-05 2.7339788e-07 -185.63348 0 Loop time of 11.5201 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.632924211 -185.63347551 -185.63347551 Force two-norm initial, final = 0.330005 1.49284e-07 Force max component initial, final = 0.229102 4.37288e-08 Final line search alpha, max atom move = 0.5 2.18644e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7382 | 8.7382 | 8.7382 | 0.0 | 75.85 Neigh | 1.5865 | 1.5865 | 1.5865 | 0.0 | 13.77 Comm | 0.42245 | 0.42245 | 0.42245 | 0.0 | 3.67 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.022091 | 0.022091 | 0.022091 | 0.0 | 0.19 Other | | 0.7505 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 341 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905198 -185.65006 -185.65006 -1.4670093 -38.717401 58.332136 -24.015763 -185.65006 0 1905200 -185.65013 -185.65013 -1.9760566 2.6976141 -7.8274625 -0.7983214 -185.65013 0 1905300 -185.65025 -185.65025 0.074340354 0.59377681 -0.29927159 -0.071484157 -185.65025 0 1905400 -185.65025 -185.65025 -0.00080225807 -0.0069743847 0.044075263 -0.039507652 -185.65025 0 1905500 -185.65025 -185.65025 0.00097683058 -0.070548311 0.029428312 0.044050491 -185.65025 0 1905600 -185.65025 -185.65025 0.00022481488 -0.00054567331 0.00027631318 0.00094380478 -185.65025 0 1905700 -185.65025 -185.65025 8.4093804e-06 1.3946283e-05 -3.3008519e-06 1.458271e-05 -185.65025 0 1905731 -185.65025 -185.65025 -4.7196852e-05 -5.9715731e-05 -2.5512463e-05 -5.6362364e-05 -185.65025 0 Loop time of 6.80035 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 = -185.650063184 -185.650253826 -185.650253826 Force two-norm initial, final = 0.309385 3.60507e-07 Force max component initial, final = 0.243161 2.4899e-07 Final line search alpha, max atom move = 1 2.4899e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8587 | 5.8587 | 5.8587 | 0.0 | 86.15 Neigh | 0.044445 | 0.044445 | 0.044445 | 0.0 | 0.65 Comm | 0.24567 | 0.24567 | 0.24567 | 0.0 | 3.61 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.058185 | 0.058185 | 0.058185 | 0.0 | 0.86 Other | | 0.5931 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22520 ave 22520 max 22520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22520 Ave neighs/atom = 194.138 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 : 1905731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905731 -185.65275 -185.65275 -4.9192162 -60.119289 53.572563 -8.2109229 -185.65275 0 1905800 -185.65285 -185.65285 0.077916226 0.083726242 0.080358437 0.069664001 -185.65285 0 1905900 -185.65285 -185.65285 0.0058728548 0.0015990487 0.0034856571 0.012533859 -185.65285 0 1905988 -185.65285 -185.65285 0.00054473017 0.00040725845 0.001651959 -0.00042502688 -185.65285 0 Loop time of 3.29778 on 1 procs for 257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.65275252 -185.652850491 -185.652850491 Force two-norm initial, final = 0.337468 2.35292e-05 Force max component initial, final = 0.250608 6.88343e-06 Final line search alpha, max atom move = 1 6.88343e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9196 | 2.9196 | 2.9196 | 0.0 | 88.53 Neigh | 0.12939 | 0.12939 | 0.12939 | 0.0 | 3.92 Comm | 0.051085 | 0.051085 | 0.051085 | 0.0 | 1.55 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.02 Other | | 0.1971 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905988 -185.6437 -185.6437 -1.0438733 -67.686375 53.119904 11.434851 -185.6437 0 1906000 -185.64383 -185.64383 0.068834624 0.25000922 0.089212277 -0.13271763 -185.64383 0 1906100 -185.64384 -185.64384 -0.059959892 0.9178617 -0.39131552 -0.70642586 -185.64384 0 1906200 -185.64384 -185.64384 0.027700134 0.021952295 -0.0057927581 0.066940865 -185.64384 0 1906300 -185.64384 -185.64384 0.019779079 0.025659357 0.022703548 0.01097433 -185.64384 0 1906400 -185.64384 -185.64384 -0.029527543 -0.031430042 -0.022345465 -0.034807121 -185.64384 0 1906500 -185.64384 -185.64384 -0.00027130073 -0.00066506047 -0.00043711755 0.00028827584 -185.64384 0 1906600 -185.64384 -185.64384 -1.0934746e-06 -2.5624533e-05 2.3261605e-05 -9.1749611e-07 -185.64384 0 1906700 -185.64384 -185.64384 -3.7331973e-08 -3.8680541e-07 -1.0675073e-07 3.8156022e-07 -185.64384 0 1906790 -185.64384 -185.64384 2.6953547e-08 -5.0227791e-08 3.0230766e-08 1.0085766e-07 -185.64384 0 Loop time of 10.1596 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.643703908 -185.643842849 -185.643842849 Force two-norm initial, final = 0.362035 4.88943e-10 Force max component initial, final = 0.282139 4.20382e-10 Final line search alpha, max atom move = 1 4.20382e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2816 | 9.2816 | 9.2816 | 0.0 | 91.36 Neigh | 0.079467 | 0.079467 | 0.079467 | 0.0 | 0.78 Comm | 0.29557 | 0.29557 | 0.29557 | 0.0 | 2.91 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.02 Other | | 0.501 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906790 -185.65161 -185.65161 1.5091235 2.7299093 10.935945 -9.1384843 -185.65161 0 1906800 -185.65163 -185.65163 0.25188842 1.244999 -0.38021723 -0.10911653 -185.65163 0 1906900 -185.65163 -185.65163 0.16057917 0.17304242 0.52110127 -0.21240619 -185.65163 0 1907000 -185.65163 -185.65163 0.10585414 0.13238163 -0.091678615 0.2768594 -185.65163 0 1907100 -185.65163 -185.65163 0.11899251 0.051895247 0.21121935 0.093862937 -185.65163 0 1907200 -185.65163 -185.65163 -0.0072059227 -0.010416378 -0.0034731984 -0.0077281921 -185.65163 0 1907300 -185.65163 -185.65163 -0.0056302779 -0.0029419176 -0.0069410963 -0.0070078197 -185.65163 0 1907400 -185.65163 -185.65163 -0.00028847391 0.00028249108 -0.0012350206 8.7107817e-05 -185.65163 0 1907414 -185.65163 -185.65163 -0.00070278983 -0.00091253705 -0.00044260459 -0.00075322787 -185.65163 0 Loop time of 7.85365 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 = -185.651609166 -185.651633764 -185.651633764 Force two-norm initial, final = 0.0613269 5.33953e-06 Force max component initial, final = 0.0455843 3.80377e-06 Final line search alpha, max atom move = 1 3.80377e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0489 | 7.0489 | 7.0489 | 0.0 | 89.75 Neigh | 0.063237 | 0.063237 | 0.063237 | 0.0 | 0.81 Comm | 0.28505 | 0.28505 | 0.28505 | 0.0 | 3.63 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.02 Other | | 0.4549 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907414 -185.63547 -185.63547 9.4219826 -60.220218 57.074404 31.411762 -185.63547 0 1907500 -185.6357 -185.6357 0.21235075 -0.12608523 -0.27854282 1.0416803 -185.6357 0 1907600 -185.63571 -185.63571 -0.0023322777 -0.015664017 -0.011064953 0.019732137 -185.63571 0 1907700 -185.63571 -185.63571 -0.043327514 -0.10310213 0.066936282 -0.093816696 -185.63571 0 1907800 -185.63571 -185.63571 0.0010636432 0.00048703116 0.0019877079 0.00071619039 -185.63571 0 1907900 -185.63571 -185.63571 9.7560069e-07 7.2364295e-06 1.445266e-06 -5.7548934e-06 -185.63571 0 1907960 -185.63571 -185.63571 -9.8297374e-10 -6.4408346e-08 1.8999233e-08 4.2460192e-08 -185.63571 0 Loop time of 7.30135 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.635465498 -185.635710042 -185.635710042 Force two-norm initial, final = 0.370545 8.33491e-10 Force max component initial, final = 0.251019 2.68602e-10 Final line search alpha, max atom move = 0.5 1.34301e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0811 | 6.0811 | 6.0811 | 0.0 | 83.29 Neigh | 0.53283 | 0.53283 | 0.53283 | 0.0 | 7.30 Comm | 0.14824 | 0.14824 | 0.14824 | 0.0 | 2.03 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.06233 | 0.06233 | 0.06233 | 0.0 | 0.85 Other | | 0.4767 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 94 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 : 1907960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907960 -185.61432 -185.61432 7.2829511 -60.065987 46.086604 35.828236 -185.61432 0 1908000 -185.61459 -185.61459 1.8008614 2.8672138 3.466211 -0.93084067 -185.61459 0 1908100 -185.6146 -185.6146 1.410095 1.9269496 1.9414096 0.36192574 -185.6146 0 1908200 -185.61461 -185.61461 0.60125723 1.1660638 0.95748907 -0.31978115 -185.61461 0 1908300 -185.61461 -185.61461 -0.26937834 -0.3994232 -0.41980504 0.011093225 -185.61461 0 1908400 -185.61461 -185.61461 0.0013522904 -0.017352074 0.010206701 0.011202244 -185.61461 0 1908500 -185.61461 -185.61461 0.0026136263 -0.0029831934 0.021818102 -0.01099403 -185.61461 0 1908600 -185.61461 -185.61461 4.2808757e-05 3.7295299e-05 -4.9020339e-05 0.00014015131 -185.61461 0 1908700 -185.61461 -185.61461 -0.00035643809 -0.00023466755 -0.00042952193 -0.00040512481 -185.61461 0 1908800 -185.61461 -185.61461 -1.0496866e-05 -5.570886e-06 -3.350631e-05 7.5865998e-06 -185.61461 0 1908888 -185.61461 -185.61461 4.9361004e-06 1.8955516e-05 1.9150258e-05 -2.3297473e-05 -185.61461 0 Loop time of 12.4432 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.614319636 -185.614612714 -185.614612714 Force two-norm initial, final = 0.350379 1.48621e-07 Force max component initial, final = 0.250395 9.71111e-08 Final line search alpha, max atom move = 1 9.71111e-08 Iterations, force evaluations = 928 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 87.23 Neigh | 0.75851 | 0.75851 | 0.75851 | 0.0 | 6.10 Comm | 0.23758 | 0.23758 | 0.23758 | 0.0 | 1.91 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0019264 | 0.0019264 | 0.0019264 | 0.0 | 0.02 Other | | 0.5901 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 166 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 : 1908888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908888 -185.59136 -185.59136 8.1449892 -53.728251 39.589957 38.573262 -185.59136 0 1908900 -185.5916 -185.5916 0.38391914 2.2540889 0.65964212 -1.7619736 -185.5916 0 1909000 -185.59165 -185.59165 0.48417508 0.63997882 0.75521194 0.057334479 -185.59165 0 1909100 -185.59166 -185.59166 -0.022382158 -0.040680667 -0.020407016 -0.0060587902 -185.59166 0 1909200 -185.59166 -185.59166 0.051784548 0.048233999 0.083712067 0.023407577 -185.59166 0 1909300 -185.59166 -185.59166 -0.0053510736 -0.0064842677 -0.0046941562 -0.004874797 -185.59166 0 1909400 -185.59166 -185.59166 -0.0015029779 -0.0016300823 -0.0017283631 -0.0011504884 -185.59166 0 1909500 -185.59166 -185.59166 -0.00073630871 -0.0011638894 -0.00033620811 -0.00070882863 -185.59166 0 1909594 -185.59166 -185.59166 -3.3987214e-08 -3.5433172e-07 3.7935436e-07 -1.2698428e-07 -185.59166 0 Loop time of 9.38399 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.591357428 -185.591660589 -185.591660589 Force two-norm initial, final = 0.322842 5.0459e-08 Force max component initial, final = 0.223989 1.04014e-08 Final line search alpha, max atom move = 0.5 5.20071e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1318 | 8.1318 | 8.1318 | 0.0 | 86.66 Neigh | 0.35623 | 0.35623 | 0.35623 | 0.0 | 3.80 Comm | 0.25503 | 0.25503 | 0.25503 | 0.0 | 2.72 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.02 Other | | 0.6392 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 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 : 1909594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909594 -185.5697 -185.5697 5.8827221 -49.874418 31.842956 35.679628 -185.5697 0 1909600 -185.56986 -185.56986 7.7904238 26.661491 8.0348037 -11.325024 -185.56986 0 1909700 -185.56994 -185.56994 0.25494489 0.35954734 0.25511829 0.15016905 -185.56994 0 1909800 -185.56995 -185.56995 -0.0011723671 0.03157563 0.0079552898 -0.043048021 -185.56995 0 1909900 -185.56995 -185.56995 -0.048859255 -0.11645586 -0.0280774 -0.0020445036 -185.56995 0 1910000 -185.56995 -185.56995 -0.00084204807 -0.0011369963 0.00023764998 -0.0016267979 -185.56995 0 1910100 -185.56995 -185.56995 0.00013999142 0.00023112513 -0.00020648413 0.00039533326 -185.56995 0 1910200 -185.56995 -185.56995 -3.0830179e-06 3.7725413e-07 5.3152758e-06 -1.4941584e-05 -185.56995 0 1910240 -185.56995 -185.56995 -1.3801379e-07 5.1074801e-07 -1.2494822e-06 3.2469281e-07 -185.56995 0 Loop time of 8.46604 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 = -185.569698028 -185.569946472 -185.569946472 Force two-norm initial, final = 0.289448 5.99203e-09 Force max component initial, final = 0.207937 5.20866e-09 Final line search alpha, max atom move = 1 5.20866e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1596 | 7.1596 | 7.1596 | 0.0 | 84.57 Neigh | 0.31496 | 0.31496 | 0.31496 | 0.0 | 3.72 Comm | 0.22145 | 0.22145 | 0.22145 | 0.0 | 2.62 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.26 Other | | 0.748 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 Neighbor list builds = 76 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 : 1910240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910240 -185.55272 -185.55272 14.313509 -16.204176 24.687184 34.457518 -185.55272 0 1910300 -185.55288 -185.55288 -1.4829432 0.28379221 -0.69617604 -4.0364456 -185.55288 0 1910400 -185.55289 -185.55289 0.64403432 1.1575728 1.3375161 -0.56298597 -185.55289 0 1910500 -185.5529 -185.5529 0.60601878 1.2975858 0.99888222 -0.47841166 -185.5529 0 1910600 -185.5529 -185.5529 0.15095598 -0.33106924 0.068909968 0.71502721 -185.5529 0 1910700 -185.5529 -185.5529 -0.00020183466 -0.02387915 -0.012776767 0.036050414 -185.5529 0 1910800 -185.5529 -185.5529 -0.013488067 -0.10764863 0.0106805 0.056503932 -185.5529 0 1910900 -185.5529 -185.5529 0.0075422242 -0.0016383625 0.036905162 -0.012640127 -185.5529 0 1911000 -185.5529 -185.5529 -0.0013954756 -0.0014471801 0.0010963101 -0.0038355568 -185.5529 0 1911100 -185.5529 -185.5529 -4.7780189e-05 -5.7702023e-05 -2.5195585e-05 -6.0442959e-05 -185.5529 0 1911200 -185.5529 -185.5529 -2.0721489e-06 1.3601173e-06 5.5773929e-06 -1.3153957e-05 -185.5529 0 1911300 -185.5529 -185.5529 -1.8487744e-07 -3.0295913e-07 -5.6460223e-08 -1.9521297e-07 -185.5529 0 1911400 -185.5529 -185.5529 6.2593163e-08 4.092052e-08 7.5492553e-08 7.1366415e-08 -185.5529 0 1911478 -185.5529 -185.5529 -9.9474981e-10 -4.3534524e-09 1.1069871e-08 -9.7006683e-09 -185.5529 0 Loop time of 16.2226 on 1 procs for 1238 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.552719836 -185.552899456 -185.552899456 Force two-norm initial, final = 0.190762 6.44554e-11 Force max component initial, final = 0.143668 4.61561e-11 Final line search alpha, max atom move = 1 4.61561e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.879 | 13.879 | 13.879 | 0.0 | 85.55 Neigh | 0.66179 | 0.66179 | 0.66179 | 0.0 | 4.08 Comm | 0.41489 | 0.41489 | 0.41489 | 0.0 | 2.56 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0025609 | 0.0025609 | 0.0025609 | 0.0 | 0.02 Other | | 1.264 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 150 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 : 1911478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911478 -185.54315 -185.54315 1.1635482 -22.972902 11.516451 14.947096 -185.54315 0 1911500 -185.5432 -185.5432 -0.56428177 -0.89814185 -0.32854546 -0.46615801 -185.5432 0 1911600 -185.54321 -185.54321 -0.45834727 0.25031744 -0.7084015 -0.91695773 -185.54321 0 1911700 -185.54321 -185.54321 0.25887732 -0.058716572 0.42275228 0.41259624 -185.54321 0 1911800 -185.54321 -185.54321 -0.14074976 -0.070834908 -0.036756307 -0.31465806 -185.54321 0 1911900 -185.54321 -185.54321 -0.0121251 0.0242697 0.013786943 -0.074431942 -185.54321 0 1912000 -185.54321 -185.54321 -9.3975192e-05 -0.014016358 0.0020088365 0.011725596 -185.54321 0 1912100 -185.54321 -185.54321 -2.7190459e-05 -0.0032138484 0.0011875673 0.0019447097 -185.54321 0 Loop time of 8.09082 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.543148797 -185.543214665 -185.543214665 Force two-norm initial, final = 0.124795 1.80098e-05 Force max component initial, final = 0.0957955 1.34033e-05 Final line search alpha, max atom move = 1 1.34033e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1934 | 7.1934 | 7.1934 | 0.0 | 88.91 Neigh | 0.11596 | 0.11596 | 0.11596 | 0.0 | 1.43 Comm | 0.16544 | 0.16544 | 0.16544 | 0.0 | 2.04 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.021732 | 0.021732 | 0.021732 | 0.0 | 0.27 Other | | 0.5941 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 50 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 : 1912100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912100 -185.54106 -185.54106 -3.6821118 -15.54027 2.200318 2.2936169 -185.54106 0 1912200 -185.54107 -185.54107 0.091498305 0.15057166 0.020375409 0.10354784 -185.54107 0 1912300 -185.54107 -185.54107 -0.04384289 0.026425179 -0.10241108 -0.055542767 -185.54107 0 1912400 -185.54107 -185.54107 0.021700996 0.034185832 0.024965596 0.0059515603 -185.54107 0 1912466 -185.54107 -185.54107 -0.0044159054 -0.0073754368 -0.00065031914 -0.0052219601 -185.54107 0 Loop time of 4.61602 on 1 procs for 366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.541064363 -185.541069842 -185.541069842 Force two-norm initial, final = 0.0662901 4.02409e-05 Force max component initial, final = 0.0648048 3.07579e-05 Final line search alpha, max atom move = 1 3.07579e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1525 | 4.1525 | 4.1525 | 0.0 | 89.96 Neigh | 0.023475 | 0.023475 | 0.023475 | 0.0 | 0.51 Comm | 0.14103 | 0.14103 | 0.14103 | 0.0 | 3.06 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.02 Other | | 0.2982 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912466 -185.54542 -185.54542 -7.759869 1.5466526 -5.613709 -19.212551 -185.54542 0 1912500 -185.54546 -185.54546 2.9037674 3.426591 3.3004708 1.9842404 -185.54546 0 1912600 -185.54547 -185.54547 0.19143719 -0.29545421 0.29867397 0.57109181 -185.54547 0 1912700 -185.54547 -185.54547 0.00308283 -0.051896614 0.0089448694 0.052200234 -185.54547 0 1912800 -185.54547 -185.54547 -0.0027714013 0.00053356816 -0.0021713076 -0.0066764644 -185.54547 0 1912900 -185.54547 -185.54547 -0.0022981878 -0.0027976243 -0.0020105232 -0.002086416 -185.54547 0 1912903 -185.54547 -185.54547 0.00070132935 0.001206815 8.5810583e-05 0.00081136247 -185.54547 0 Loop time of 5.74949 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545423812 -185.545468719 -185.545468719 Force two-norm initial, final = 0.084091 8.93561e-06 Force max component initial, final = 0.0801163 5.03201e-06 Final line search alpha, max atom move = 1 5.03201e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9972 | 4.9972 | 4.9972 | 0.0 | 86.91 Neigh | 0.20032 | 0.20032 | 0.20032 | 0.0 | 3.48 Comm | 0.078581 | 0.078581 | 0.078581 | 0.0 | 1.37 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.02 Other | | 0.4723 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912903 -185.55607 -185.55607 -5.666722 15.744777 -15.635915 -17.109028 -185.55607 0 1913000 -185.55613 -185.55613 0.030364229 0.064418769 0.041018296 -0.014344376 -185.55613 0 1913100 -185.55613 -185.55613 -0.00059994889 0.035144469 -0.029310891 -0.0076334247 -185.55613 0 1913200 -185.55613 -185.55613 0.032664421 0.027567867 -0.0081809888 0.078606386 -185.55613 0 1913300 -185.55613 -185.55613 0.004427914 0.003368643 0.003732386 0.0061827129 -185.55613 0 1913400 -185.55613 -185.55613 0.00012031735 0.00013697524 0.00011963425 0.00010434256 -185.55613 0 1913500 -185.55613 -185.55613 3.2369374e-06 1.2522528e-05 -2.5039273e-06 -3.0778845e-07 -185.55613 0 1913600 -185.55613 -185.55613 1.6927141e-06 -1.1280252e-06 3.6612791e-06 2.5448883e-06 -185.55613 0 1913603 -185.55613 -185.55613 -9.386691e-07 7.6183626e-08 -1.5061435e-07 -2.7415766e-06 -185.55613 0 Loop time of 8.91274 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 = -185.556065031 -185.556128071 -185.556128071 Force two-norm initial, final = 0.117803 1.15031e-08 Force max component initial, final = 0.0713399 1.14318e-08 Final line search alpha, max atom move = 1 1.14318e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0795 | 8.0795 | 8.0795 | 0.0 | 90.65 Neigh | 0.12336 | 0.12336 | 0.12336 | 0.0 | 1.38 Comm | 0.19695 | 0.19695 | 0.19695 | 0.0 | 2.21 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.02 Other | | 0.5112 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 1913603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913603 -185.57273 -185.57273 -15.918373 19.896744 -26.345427 -41.306437 -185.57273 0 1913700 -185.57294 -185.57294 0.52253749 0.74076762 0.78319594 0.043648912 -185.57294 0 1913800 -185.57295 -185.57295 0.23647739 0.26148583 0.22393599 0.22401034 -185.57295 0 1913900 -185.57295 -185.57295 0.33842008 0.18485904 0.31070652 0.51969468 -185.57295 0 1914000 -185.57295 -185.57295 0.019695305 0.022678615 0.016894929 0.019512372 -185.57295 0 1914100 -185.57295 -185.57295 0.0033984243 0.0092077159 0.013240927 -0.01225337 -185.57295 0 1914159 -185.57295 -185.57295 0.010484129 0.016394596 0.012338412 0.0027193809 -185.57295 0 Loop time of 7.42539 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.572729782 -185.572948624 -185.572948624 Force two-norm initial, final = 0.22184 8.67898e-05 Force max component initial, final = 0.172228 6.83393e-05 Final line search alpha, max atom move = 1 6.83393e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2847 | 6.2847 | 6.2847 | 0.0 | 84.64 Neigh | 0.48777 | 0.48777 | 0.48777 | 0.0 | 6.57 Comm | 0.23434 | 0.23434 | 0.23434 | 0.0 | 3.16 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.02 Other | | 0.4173 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914159 -185.59426 -185.59426 6.6950683 57.230865 -31.459177 -5.6864833 -185.59426 0 1914200 -185.59444 -185.59444 -0.10329356 0.17972252 -0.13317341 -0.35642978 -185.59444 0 1914300 -185.59445 -185.59445 0.77879873 1.0215925 1.1618464 0.15295727 -185.59445 0 1914400 -185.59445 -185.59445 0.036424649 0.098041834 -0.0012948395 0.012526951 -185.59445 0 1914500 -185.59445 -185.59445 -0.08750389 0.064318945 0.22827218 -0.5551028 -185.59445 0 1914600 -185.59445 -185.59445 -0.0075655625 -0.0076071529 -0.0049410064 -0.010148528 -185.59445 0 1914700 -185.59445 -185.59445 -0.00013086137 0.00034091788 -0.00016863493 -0.00056486706 -185.59445 0 1914800 -185.59445 -185.59445 -7.7436993e-06 -5.5517408e-06 -8.0752981e-06 -9.604059e-06 -185.59445 0 1914900 -185.59445 -185.59445 -2.756407e-07 -3.8274428e-07 -3.271381e-07 -1.1703972e-07 -185.59445 0 1915000 -185.59445 -185.59445 -1.5764686e-07 -2.6000063e-07 -7.5983585e-07 5.4689591e-07 -185.59445 0 1915100 -185.59445 -185.59445 -9.2158056e-10 -7.0227806e-10 -1.0979094e-09 -9.645542e-10 -185.59445 0 1915200 -185.59445 -185.59445 3.3166937e-10 -4.6395459e-11 9.862423e-10 5.5161265e-11 -185.59445 0 1915300 -185.59445 -185.59445 5.5520901e-10 9.5280574e-10 1.0205517e-09 -3.0773045e-10 -185.59445 0 1915312 -185.59445 -185.59445 2.9447418e-12 1.7041157e-10 8.4263203e-11 -2.4584054e-10 -185.59445 0 Loop time of 14.7772 on 1 procs for 1153 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.594260964 -185.594453256 -185.594453256 Force two-norm initial, final = 0.274481 1.40272e-12 Force max component initial, final = 0.238592 1.02498e-12 Final line search alpha, max atom move = 1 1.02498e-12 Iterations, force evaluations = 1153 2305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.237 | 13.237 | 13.237 | 0.0 | 89.57 Neigh | 0.19619 | 0.19619 | 0.19619 | 0.0 | 1.33 Comm | 0.1805 | 0.1805 | 0.1805 | 0.0 | 1.22 Output | 0.016751 | 0.016751 | 0.016751 | 0.0 | 0.11 Modify | 0.0024247 | 0.0024247 | 0.0024247 | 0.0 | 0.02 Other | | 1.145 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 Neighbor list builds = 59 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 : 1915312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915312 -185.61713 -185.61713 -1.837062 56.524042 -39.310197 -22.725032 -185.61713 0 1915400 -185.6174 -185.6174 -2.8620177 -2.7634874 -4.0962405 -1.7263253 -185.6174 0 1915500 -185.61741 -185.61741 0.076088654 0.075464052 0.07429601 0.0785059 -185.61741 0 1915600 -185.61741 -185.61741 0.031669255 -0.10232074 0.14416279 0.053165709 -185.61741 0 1915700 -185.61741 -185.61741 0.00096232558 0.00047780044 0.00035818549 0.0020509908 -185.61741 0 1915722 -185.61741 -185.61741 6.2167166e-06 6.0807592e-05 3.4627906e-05 -7.6785348e-05 -185.61741 0 Loop time of 5.72331 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.6171307 -185.617408436 -185.617408436 Force two-norm initial, final = 0.303658 1.08142e-06 Force max component initial, final = 0.235658 3.20157e-07 Final line search alpha, max atom move = 1 3.20157e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7545 | 4.7545 | 4.7545 | 0.0 | 83.07 Neigh | 0.53613 | 0.53613 | 0.53613 | 0.0 | 9.37 Comm | 0.12627 | 0.12627 | 0.12627 | 0.0 | 2.21 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.01 Other | | 0.3055 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22544 Ave neighs/atom = 194.345 Neighbor list builds = 114 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915722 -185.63873 -185.63873 4.7547331 66.705268 -45.218137 -7.2229323 -185.63873 0 1915800 -185.63896 -185.63896 0.19101265 0.037353132 1.2329357 -0.69725086 -185.63896 0 1915900 -185.63896 -185.63896 -0.60631424 -0.57179149 -1.0846856 -0.16246562 -185.63896 0 1916000 -185.63897 -185.63897 -0.24254257 -0.23703008 -0.08714528 -0.40345236 -185.63897 0 1916100 -185.63897 -185.63897 0.5424316 0.70052818 0.57275373 0.35401288 -185.63897 0 1916200 -185.63897 -185.63897 0.00069055028 -0.0045032851 -0.0056820344 0.01225697 -185.63897 0 1916300 -185.63897 -185.63897 -0.01132499 0.023239406 -0.037325615 -0.019888762 -185.63897 0 1916400 -185.63897 -185.63897 0.0029642539 0.0017700863 0.0045307596 0.0025919158 -185.63897 0 1916401 -185.63897 -185.63897 -0.00048547647 -0.0015680665 0.00087071412 -0.00075907706 -185.63897 0 Loop time of 8.81332 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.638733272 -185.638969276 -185.638969276 Force two-norm initial, final = 0.338322 8.95145e-06 Force max component initial, final = 0.278086 6.53479e-06 Final line search alpha, max atom move = 1 6.53479e-06 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8152 | 7.8152 | 7.8152 | 0.0 | 88.68 Neigh | 0.12362 | 0.12362 | 0.12362 | 0.0 | 1.40 Comm | 0.32394 | 0.32394 | 0.32394 | 0.0 | 3.68 Output | 0.020666 | 0.020666 | 0.020666 | 0.0 | 0.23 Modify | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 0.02 Other | | 0.5285 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 60 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 : 1916401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916401 -185.65519 -185.65519 -5.6271137 60.778166 -51.003807 -26.6557 -185.65519 0 1916500 -185.6554 -185.6554 -0.72609141 -0.61427539 -0.35690664 -1.2070922 -185.6554 0 1916600 -185.6554 -185.6554 0.22570446 0.39349755 0.20834001 0.075275807 -185.6554 0 1916700 -185.6554 -185.6554 -0.078835623 -0.31038944 -0.11484696 0.18872953 -185.6554 0 1916800 -185.6554 -185.6554 -0.055318467 -0.043426347 -0.07369753 -0.048831525 -185.6554 0 1916900 -185.6554 -185.6554 0.067602697 0.057370168 0.040797955 0.10463997 -185.6554 0 1917000 -185.6554 -185.6554 -0.0083674801 -0.01024225 0.0023780871 -0.017238277 -185.6554 0 1917100 -185.6554 -185.6554 -0.0024555599 -0.010113221 0.00022300833 0.0025235331 -185.6554 0 1917200 -185.6554 -185.6554 -0.0028765068 -0.0018187038 -0.0036587975 -0.0031520192 -185.6554 0 1917211 -185.6554 -185.6554 -0.0005312608 0.00031270814 -0.0013642166 -0.00054227393 -185.6554 0 Loop time of 10.4945 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.655189725 -185.655400998 -185.655400998 Force two-norm initial, final = 0.349628 6.55202e-06 Force max component initial, final = 0.253387 5.68904e-06 Final line search alpha, max atom move = 1 5.68904e-06 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2863 | 9.2863 | 9.2863 | 0.0 | 88.49 Neigh | 0.15988 | 0.15988 | 0.15988 | 0.0 | 1.52 Comm | 0.28959 | 0.28959 | 0.28959 | 0.0 | 2.76 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.02 Other | | 0.7568 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 54 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 : 1917211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917211 -185.66279 -185.66279 -2.5206666 58.773996 -54.125521 -12.210475 -185.66279 0 1917300 -185.6629 -185.6629 -0.069255117 0.35468461 -0.36508974 -0.19736021 -185.6629 0 1917400 -185.6629 -185.6629 0.042988763 -0.14496263 0.20543363 0.068495293 -185.6629 0 1917500 -185.6629 -185.6629 0.043451291 0.18310418 -0.093848682 0.041098376 -185.6629 0 1917600 -185.6629 -185.6629 0.0059846569 0.0029824482 0.020384442 -0.0054129196 -185.6629 0 1917700 -185.6629 -185.6629 -0.00024543039 -0.002405289 0.0021170107 -0.00044801289 -185.6629 0 1917800 -185.6629 -185.6629 -0.00019392714 -0.00017509054 -0.00015961819 -0.00024707267 -185.6629 0 1917806 -185.6629 -185.6629 -2.7063746e-06 -1.4329514e-05 -2.6795744e-06 8.8899651e-06 -185.6629 0 Loop time of 7.59654 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 = -185.662787191 -185.662904537 -185.662904537 Force two-norm initial, final = 0.337128 7.88654e-08 Force max component initial, final = 0.24502 5.97136e-08 Final line search alpha, max atom move = 1 5.97136e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8622 | 6.8622 | 6.8622 | 0.0 | 90.33 Neigh | 0.01391 | 0.01391 | 0.01391 | 0.0 | 0.18 Comm | 0.19059 | 0.19059 | 0.19059 | 0.0 | 2.51 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.28 Other | | 0.508 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 1917806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917806 -185.65809 -185.65809 1.658472 52.256479 -55.194781 7.913718 -185.65809 0 1917900 -185.65819 -185.65819 0.042214433 0.01845101 -0.026211692 0.13440398 -185.65819 0 1918000 -185.65819 -185.65819 -0.053617159 -0.027457235 -0.021024215 -0.11237003 -185.65819 0 1918100 -185.65819 -185.65819 -3.8612924e-05 -0.0091029558 0.013192589 -0.0042054716 -185.65819 0 1918200 -185.65819 -185.65819 -0.0042137149 -0.078632327 0.013726561 0.052264622 -185.65819 0 1918300 -185.65819 -185.65819 1.0932308e-05 1.0209569e-05 5.583153e-06 1.7004202e-05 -185.65819 0 1918400 -185.65819 -185.65819 1.4984095e-07 2.943033e-07 2.3919883e-07 -8.3979277e-08 -185.65819 0 1918500 -185.65819 -185.65819 4.3658217e-09 -1.304431e-08 3.4882007e-08 -8.740232e-09 -185.65819 0 1918600 -185.65819 -185.65819 -1.3823018e-09 -1.6135782e-09 -3.27731e-09 7.4398284e-10 -185.65819 0 1918658 -185.65819 -185.65819 -1.7184383e-09 -2.5904747e-09 -4.9692687e-10 -2.0679134e-09 -185.65819 0 Loop time of 10.7739 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.658093855 -185.658189892 -185.658189892 Force two-norm initial, final = 0.318681 1.60744e-11 Force max component initial, final = 0.230094 1.07956e-11 Final line search alpha, max atom move = 1 1.07956e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.816 | 9.816 | 9.816 | 0.0 | 91.11 Neigh | 0.028139 | 0.028139 | 0.028139 | 0.0 | 0.26 Comm | 0.24387 | 0.24387 | 0.24387 | 0.0 | 2.26 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.02 Other | | 0.6838 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918658 -185.63858 -185.63858 6.6658841 41.526556 -54.113866 32.584963 -185.63858 0 1918700 -185.63882 -185.63882 -2.5943884 -1.191942 -4.3606039 -2.2306192 -185.63882 0 1918800 -185.63883 -185.63883 0.13600021 -0.065566624 -0.15934963 0.6329169 -185.63883 0 1918900 -185.63883 -185.63883 -0.030318797 0.15108366 0.040626014 -0.28266607 -185.63883 0 1919000 -185.63883 -185.63883 0.26291144 0.18117654 0.063510977 0.5440468 -185.63883 0 1919100 -185.63883 -185.63883 0.020852487 0.14073459 -0.20037556 0.12219843 -185.63883 0 1919200 -185.63883 -185.63883 -0.00082674003 -0.0072924574 0.00066347345 0.0041487638 -185.63883 0 1919300 -185.63883 -185.63883 -1.4398189e-05 -1.4381271e-05 1.4953585e-05 -4.3766881e-05 -185.63883 0 1919369 -185.63883 -185.63883 6.6264266e-09 3.4968861e-07 8.8966646e-08 -4.1877598e-07 -185.63883 0 Loop time of 9.17297 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.638576467 -185.638833548 -185.638833548 Force two-norm initial, final = 0.316321 1.92224e-08 Force max component initial, final = 0.225591 4.92414e-09 Final line search alpha, max atom move = 0.5 2.46207e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0743 | 8.0743 | 8.0743 | 0.0 | 88.02 Neigh | 0.17876 | 0.17876 | 0.17876 | 0.0 | 1.95 Comm | 0.28809 | 0.28809 | 0.28809 | 0.0 | 3.14 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.02 Other | | 0.6301 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919369 -185.60313 -185.60313 12.094368 27.47149 -51.012638 59.824253 -185.60313 0 1919400 -185.60371 -185.60371 4.180545 6.5195711 1.9084058 4.1136582 -185.60371 0 1919500 -185.60377 -185.60377 1.722679 2.6860946 2.6578554 -0.17591306 -185.60377 0 1919600 -185.60379 -185.60379 -0.028321333 0.51083872 0.029299611 -0.62510233 -185.60379 0 1919700 -185.6038 -185.6038 0.051541087 -0.074078442 0.028962008 0.1997397 -185.6038 0 1919800 -185.6038 -185.6038 -0.00068233173 0.011357348 3.8403959e-05 -0.013442747 -185.6038 0 1919900 -185.6038 -185.6038 -0.00082854863 -0.003546826 -0.0018736712 0.0029348513 -185.6038 0 1920000 -185.6038 -185.6038 -0.00063161576 0.00094410111 0.0012510292 -0.0040899776 -185.6038 0 1920100 -185.6038 -185.6038 -5.6400788e-05 -8.8860729e-05 -9.6331651e-05 1.5990018e-05 -185.6038 0 1920200 -185.6038 -185.6038 -1.9564412e-05 -1.7818588e-05 -2.3061037e-05 -1.7813612e-05 -185.6038 0 1920253 -185.6038 -185.6038 -4.5259348e-06 -1.5210111e-05 5.1958642e-06 -3.5635574e-06 -185.6038 0 Loop time of 12.1372 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.603125103 -185.603795703 -185.603795703 Force two-norm initial, final = 0.350674 8.64289e-08 Force max component initial, final = 0.24941 6.34085e-08 Final line search alpha, max atom move = 1 6.34085e-08 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.147 | 10.147 | 10.147 | 0.0 | 83.60 Neigh | 0.90526 | 0.90526 | 0.90526 | 0.0 | 7.46 Comm | 0.31607 | 0.31607 | 0.31607 | 0.0 | 2.60 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 0.01 Other | | 0.7669 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22536 ave 22536 max 22536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22536 Ave neighs/atom = 194.276 Neighbor list builds = 214 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 : 1920253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920253 -185.55243 -185.55243 11.302103 9.2761454 -48.474475 73.104638 -185.55243 0 1920300 -185.55356 -185.55356 -0.69405749 -1.3363365 -2.841348 2.0955121 -185.55356 0 1920400 -185.55366 -185.55366 -2.8894545 -1.7388256 -1.1437228 -5.785815 -185.55366 0 1920500 -185.55368 -185.55368 -1.7879098 -1.189576 -1.1412644 -3.0328889 -185.55368 0 1920600 -185.55368 -185.55368 -0.11256766 0.18213093 0.13058605 -0.65041997 -185.55368 0 1920700 -185.55368 -185.55368 0.045383125 -0.05867547 0.055476438 0.13934841 -185.55368 0 1920800 -185.55368 -185.55368 0.014756049 0.018663688 0.017483692 0.0081207675 -185.55368 0 1920900 -185.55368 -185.55368 0.0037281855 0.0033674534 0.0083366845 -0.00051958124 -185.55368 0 1921000 -185.55368 -185.55368 -0.00015886814 0.00017436608 0.00034080935 -0.00099177985 -185.55368 0 1921063 -185.55368 -185.55368 9.9171218e-05 8.0108566e-05 6.6233704e-05 0.00015117139 -185.55368 0 Loop time of 12.0382 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.552426615 -185.553682792 -185.553682792 Force two-norm initial, final = 0.374288 8.43117e-07 Force max component initial, final = 0.304807 6.30175e-07 Final line search alpha, max atom move = 1 6.30175e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2159 | 9.2159 | 9.2159 | 0.0 | 76.56 Neigh | 1.5758 | 1.5758 | 1.5758 | 0.0 | 13.09 Comm | 0.51507 | 0.51507 | 0.51507 | 0.0 | 4.28 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.01 Other | | 0.7294 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 372 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921063 -185.48879 -185.48879 15.932835 -6.7506739 -42.696865 97.246045 -185.48879 0 1921100 -185.49053 -185.49053 -2.025584 -7.4742311 -1.9354236 3.3329027 -185.49053 0 1921200 -185.49065 -185.49065 -0.12004302 0.15056746 0.24926884 -0.75996536 -185.49065 0 1921300 -185.49065 -185.49065 0.054458654 0.17626599 -0.10510795 0.092217917 -185.49065 0 1921400 -185.49065 -185.49065 -0.048663972 -0.29154559 -0.015825669 0.16137934 -185.49065 0 1921500 -185.49065 -185.49065 0.047908362 0.091497842 0.055908708 -0.0036814625 -185.49065 0 1921600 -185.49065 -185.49065 0.012611878 0.021415333 -0.016130928 0.032551228 -185.49065 0 1921700 -185.49065 -185.49065 0.0046291092 0.0079740596 0.0074710822 -0.0015578142 -185.49065 0 1921800 -185.49065 -185.49065 -5.2438802e-05 0.0070380501 -0.011063675 0.0038683088 -185.49065 0 1921900 -185.49065 -185.49065 4.3493548e-05 3.0036664e-05 5.2569271e-05 4.7874708e-05 -185.49065 0 1922000 -185.49065 -185.49065 -3.2642341e-06 1.5729867e-06 -1.5201849e-06 -9.8455042e-06 -185.49065 0 1922068 -185.49065 -185.49065 1.4737517e-06 1.334189e-06 2.3579664e-06 7.2909974e-07 -185.49065 0 Loop time of 13.1228 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 = -185.488793842 -185.490653895 -185.490653895 Force two-norm initial, final = 0.452559 1.17832e-08 Force max component initial, final = 0.405524 9.83606e-09 Final line search alpha, max atom move = 1 9.83606e-09 Iterations, force evaluations = 1005 2009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.391 | 11.391 | 11.391 | 0.0 | 86.80 Neigh | 0.59402 | 0.59402 | 0.59402 | 0.0 | 4.53 Comm | 0.37283 | 0.37283 | 0.37283 | 0.0 | 2.84 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0020678 | 0.0020678 | 0.0020678 | 0.0 | 0.02 Other | | 0.7628 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922068 -185.41529 -185.41529 27.756611 -15.514908 -32.610651 131.39539 -185.41529 0 1922100 -185.41776 -185.41776 -20.818777 -12.325685 -33.248231 -16.882415 -185.41776 0 1922200 -185.41798 -185.41798 -5.7911784 -11.591731 -3.513188 -2.2686166 -185.41798 0 1922300 -185.41803 -185.41803 0.017927955 -0.30602761 -0.65644665 1.0162581 -185.41803 0 1922400 -185.41804 -185.41804 0.032494171 0.097656848 0.13772955 -0.13790389 -185.41804 0 1922500 -185.41804 -185.41804 -0.038862188 -0.039013166 -0.048614531 -0.028958868 -185.41804 0 1922600 -185.41804 -185.41804 -0.012858148 0.097659535 -0.075690474 -0.060543505 -185.41804 0 1922700 -185.41804 -185.41804 0.028693281 0.0094640932 0.040270206 0.036345544 -185.41804 0 1922800 -185.41804 -185.41804 -0.0034803719 -0.0036871803 0.013662615 -0.020416551 -185.41804 0 1922861 -185.41804 -185.41804 0.0048356796 0.005189223 0.0077758985 0.0015419173 -185.41804 0 Loop time of 10.9141 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 = -185.415290079 -185.41803655 -185.41803655 Force two-norm initial, final = 0.578033 3.95953e-05 Force max component initial, final = 0.548009 3.24424e-05 Final line search alpha, max atom move = 1 3.24424e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.334 | 9.334 | 9.334 | 0.0 | 85.52 Neigh | 0.71742 | 0.71742 | 0.71742 | 0.0 | 6.57 Comm | 0.28605 | 0.28605 | 0.28605 | 0.0 | 2.62 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.001637 | 0.001637 | 0.001637 | 0.0 | 0.01 Other | | 0.5747 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22480 ave 22480 max 22480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22480 Ave neighs/atom = 193.793 Neighbor list builds = 197 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 : 1922861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922861 -185.3368 -185.3368 23.821021 -26.583141 -28.044626 126.09083 -185.3368 0 1922900 -185.33971 -185.33971 10.297761 15.785851 11.021384 4.0860475 -185.33971 0 1923000 -185.33994 -185.33994 -1.2336273 -0.44696167 -0.47299502 -2.7809251 -185.33994 0 1923100 -185.33996 -185.33996 -1.1624129 -1.7961139 -2.0118093 0.32068455 -185.33996 0 1923200 -185.33997 -185.33997 -0.059789931 -0.1206736 -0.065012654 0.0063164626 -185.33997 0 1923300 -185.33997 -185.33997 0.022837092 0.041825689 -0.046479917 0.073165504 -185.33997 0 1923400 -185.33997 -185.33997 -0.007485952 -0.061691156 0.010196114 0.029037186 -185.33997 0 1923500 -185.33997 -185.33997 0.00032942956 0.00022360647 0.00035285969 0.0004118225 -185.33997 0 1923584 -185.33997 -185.33997 -6.7533295e-08 1.2864295e-07 2.6678004e-07 -5.9802287e-07 -185.33997 0 Loop time of 10.6337 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.336797765 -185.33997273 -185.33997273 Force two-norm initial, final = 0.561531 5.93224e-08 Force max component initial, final = 0.526018 1.64012e-08 Final line search alpha, max atom move = 0.5 8.20061e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3678 | 8.3678 | 8.3678 | 0.0 | 78.69 Neigh | 1.3345 | 1.3345 | 1.3345 | 0.0 | 12.55 Comm | 0.29499 | 0.29499 | 0.29499 | 0.0 | 2.77 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.01 Other | | 0.6346 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 322 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923584 -185.2573 -185.2573 24.458765 -38.490254 -23.489796 135.35634 -185.2573 0 1923600 -185.25987 -185.25987 -3.9271414 -11.986359 8.1306928 -7.9257577 -185.25987 0 1923700 -185.26072 -185.26072 4.5519948 -0.87684879 8.8899223 5.642911 -185.26072 0 1923800 -185.26082 -185.26082 -3.7181307 -1.96499 -1.5339631 -7.6554389 -185.26082 0 1923900 -185.26086 -185.26086 -4.0863388 -3.2671147 -2.582977 -6.4089246 -185.26086 0 1924000 -185.26089 -185.26089 0.97101021 0.59762947 3.1475655 -0.83216434 -185.26089 0 1924100 -185.2609 -185.2609 0.62247622 0.82704798 0.14158664 0.89879404 -185.2609 0 1924200 -185.2609 -185.2609 0.0030337247 0.056602466 0.039526243 -0.087027535 -185.2609 0 1924255 -185.2609 -185.2609 0.0013254711 0.006283817 0.0045969285 -0.0069043321 -185.2609 0 Loop time of 10.8767 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.257295286 -185.260896744 -185.260896744 Force two-norm initial, final = 0.606628 4.7274e-05 Force max component initial, final = 0.564849 2.88063e-05 Final line search alpha, max atom move = 1 2.88063e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7619 | 7.7619 | 7.7619 | 0.0 | 71.36 Neigh | 2.1107 | 2.1107 | 2.1107 | 0.0 | 19.41 Comm | 0.43939 | 0.43939 | 0.43939 | 0.0 | 4.04 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.021849 | 0.021849 | 0.021849 | 0.0 | 0.20 Other | | 0.5426 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22412 ave 22412 max 22412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22412 Ave neighs/atom = 193.207 Neighbor list builds = 500 Dangerous builds = 387 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924255 -185.18124 -185.18124 27.571275 -40.076927 -17.970495 140.76125 -185.18124 0 1924300 -185.18433 -185.18433 3.6868095 2.3090196 4.7554143 3.9959946 -185.18433 0 1924400 -185.1846 -185.1846 2.6363492 3.7215362 3.4841129 0.70339848 -185.1846 0 1924500 -185.18467 -185.18467 1.2454667 2.936244 3.1561128 -2.3559565 -185.18467 0 1924600 -185.1847 -185.1847 0.72984715 1.6243187 1.380716 -0.81549327 -185.1847 0 1924700 -185.18471 -185.18471 0.12455513 0.3143646 0.062536277 -0.0032354907 -185.18471 0 1924800 -185.18471 -185.18471 0.43573688 0.57459669 0.33660288 0.39601108 -185.18471 0 1924900 -185.18471 -185.18471 0.12948927 0.17024796 0.12753052 0.090689315 -185.18471 0 1925000 -185.18471 -185.18471 0.20521102 0.17544296 0.16128146 0.27890865 -185.18471 0 1925100 -185.18471 -185.18471 -0.092027081 -0.12162437 -0.071667054 -0.082789821 -185.18471 0 1925200 -185.18471 -185.18471 -0.03385793 0.015372487 -0.05858882 -0.058357457 -185.18471 0 1925300 -185.18471 -185.18471 0.0097158786 0.084980841 0.049009088 -0.10484229 -185.18471 0 1925400 -185.18471 -185.18471 -0.0010163329 -0.00010219781 -0.0018722557 -0.0010745452 -185.18471 0 1925500 -185.18471 -185.18471 -6.5365842e-05 0.00032799735 -0.00021019717 -0.00031389771 -185.18471 0 1925600 -185.18471 -185.18471 -7.2026564e-07 -1.5266739e-06 -1.0826199e-07 -5.2586108e-07 -185.18471 0 1925700 -185.18471 -185.18471 5.6489984e-08 1.3106808e-07 -1.8342839e-08 5.6744708e-08 -185.18471 0 1925732 -185.18471 -185.18471 1.6808797e-09 3.5239029e-09 8.0814959e-10 7.1058673e-10 -185.18471 0 Loop time of 20.8449 on 1 procs for 1477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.181235977 -185.184712464 -185.184712464 Force two-norm initial, final = 0.626038 3.53839e-11 Force max component initial, final = 0.58765 1.47213e-11 Final line search alpha, max atom move = 1 1.47213e-11 Iterations, force evaluations = 1477 2954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.941 | 16.941 | 16.941 | 0.0 | 81.27 Neigh | 2.0796 | 2.0796 | 2.0796 | 0.0 | 9.98 Comm | 0.60954 | 0.60954 | 0.60954 | 0.0 | 2.92 Output | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.00 Modify | 0.023396 | 0.023396 | 0.023396 | 0.0 | 0.11 Other | | 1.191 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 489 Dangerous builds = 376 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925732 -185.1111 -185.1111 21.550818 -42.221087 -15.374301 122.24784 -185.1111 0 1925800 -185.11364 -185.11364 -7.8331604 -5.996078 4.399503 -21.902906 -185.11364 0 1925900 -185.11373 -185.11373 1.1364259 2.413613 2.0746455 -1.0789807 -185.11373 0 1926000 -185.11377 -185.11377 0.65051694 1.2017407 1.4629543 -0.71314419 -185.11377 0 1926100 -185.11377 -185.11377 0.30718499 0.17543268 0.052449959 0.69367234 -185.11377 0 1926200 -185.11377 -185.11377 -0.057251026 -0.11450581 0.092090315 -0.14933758 -185.11377 0 1926300 -185.11378 -185.11378 -0.037463388 -0.02473024 -0.077227849 -0.010432076 -185.11378 0 1926400 -185.11378 -185.11378 0.034486467 0.042245496 0.056455707 0.0047581991 -185.11378 0 1926500 -185.11378 -185.11378 -0.0066114331 0.0053105192 -0.015384915 -0.009759903 -185.11378 0 1926596 -185.11378 -185.11378 -0.0013514077 -0.001511448 -0.0012447 -0.001298075 -185.11378 0 Loop time of 12.88 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.11110256 -185.113775491 -185.113775491 Force two-norm initial, final = 0.554031 9.82351e-06 Force max component initial, final = 0.510592 6.31611e-06 Final line search alpha, max atom move = 1 6.31611e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6446 | 9.6446 | 9.6446 | 0.0 | 74.88 Neigh | 1.8967 | 1.8967 | 1.8967 | 0.0 | 14.73 Comm | 0.56191 | 0.56191 | 0.56191 | 0.0 | 4.36 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0018046 | 0.0018046 | 0.0018046 | 0.0 | 0.01 Other | | 0.7746 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 419 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926596 -185.0471 -185.0471 7.2950193 -61.272175 -13.884137 97.04137 -185.0471 0 1926600 -185.04835 -185.04835 -44.317159 -17.067385 -84.725778 -31.158313 -185.04835 0 1926700 -185.04903 -185.04903 0.42599484 -0.37921269 2.5306145 -0.87341733 -185.04903 0 1926800 -185.04904 -185.04904 0.075828234 -0.057734267 -0.40428741 0.68950638 -185.04904 0 1926900 -185.04904 -185.04904 -0.048345221 -0.050501942 -0.062926358 -0.031607364 -185.04904 0 1927000 -185.04904 -185.04904 0.046489669 0.017980979 0.023177472 0.098310556 -185.04904 0 1927100 -185.04904 -185.04904 0.0095346405 -0.036130999 0.076323424 -0.011588504 -185.04904 0 1927200 -185.04904 -185.04904 0.00093243308 0.0031107022 0.0011597504 -0.0014731534 -185.04904 0 1927245 -185.04904 -185.04904 -0.0076497714 -0.012364241 -0.0038782759 -0.0067067977 -185.04904 0 Loop time of 8.6302 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.047103778 -185.049041599 -185.049041599 Force two-norm initial, final = 0.491715 6.82083e-05 Force max component initial, final = 0.405435 5.16815e-05 Final line search alpha, max atom move = 1 5.16815e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5032 | 7.5032 | 7.5032 | 0.0 | 86.94 Neigh | 0.34447 | 0.34447 | 0.34447 | 0.0 | 3.99 Comm | 0.25997 | 0.25997 | 0.25997 | 0.0 | 3.01 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.02 Other | | 0.521 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22400 Ave neighs/atom = 193.103 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 : 1927245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927245 -184.99152 -184.99152 -3.9113228 -59.674865 -21.845352 69.786249 -184.99152 0 1927300 -184.99272 -184.99272 -1.4984931 1.8423922 -3.3189994 -3.0188721 -184.99272 0 1927400 -184.99279 -184.99279 -1.3143938 -1.5271758 -0.018874158 -2.3971315 -184.99279 0 1927500 -184.99281 -184.99281 1.6553212 3.2691579 2.7865721 -1.0897664 -184.99281 0 1927600 -184.99282 -184.99282 -0.0047879853 -0.071599049 -0.01271626 0.069951353 -184.99282 0 1927700 -184.99282 -184.99282 0.029386088 0.0081430539 0.021178481 0.058836728 -184.99282 0 1927800 -184.99282 -184.99282 -0.00093442008 0.019235652 -0.0016011451 -0.020437768 -184.99282 0 1927900 -184.99282 -184.99282 -0.0014586422 -0.031931883 -0.0046130643 0.032169021 -184.99282 0 1928000 -184.99282 -184.99282 0.026583732 -0.0068168226 0.047157919 0.039410098 -184.99282 0 1928079 -184.99282 -184.99282 -0.0024975504 -0.0010455927 -0.0014231542 -0.0050239044 -184.99282 0 Loop time of 12.1888 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.99152408 -184.99281752 -184.99281752 Force two-norm initial, final = 0.402155 2.97073e-05 Force max component initial, final = 0.291628 2.09903e-05 Final line search alpha, max atom move = 1 2.09903e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.043 | 10.043 | 10.043 | 0.0 | 82.40 Neigh | 1.2994 | 1.2994 | 1.2994 | 0.0 | 10.66 Comm | 0.2375 | 0.2375 | 0.2375 | 0.0 | 1.95 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 0.01 Other | | 0.6066 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 350 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928079 -184.94564 -184.94564 4.633241 -50.390009 -7.2235353 71.513267 -184.94564 0 1928100 -184.94649 -184.94649 -9.8579526 -22.659608 -11.145498 4.2312485 -184.94649 0 1928200 -184.94657 -184.94657 -0.74970711 -0.32487849 -1.3402478 -0.58399504 -184.94657 0 1928300 -184.94658 -184.94658 0.054118606 -0.013419471 -0.10452525 0.28030054 -184.94658 0 1928400 -184.94658 -184.94658 0.18469558 0.077426625 0.25951364 0.21714646 -184.94658 0 1928500 -184.94658 -184.94658 -0.161001 -0.24852816 -0.14974666 -0.084728184 -184.94658 0 1928600 -184.94658 -184.94658 -0.021682113 0.13440546 0.091742806 -0.2911946 -184.94658 0 1928700 -184.94658 -184.94658 0.016033736 0.03561336 0.034689096 -0.022201249 -184.94658 0 1928800 -184.94658 -184.94658 -0.02339321 -0.023502468 -0.0079843023 -0.03869286 -184.94658 0 1928878 -184.94658 -184.94658 0.0001716501 0.00053643338 -0.00033344059 0.00031195751 -184.94658 0 Loop time of 10.4784 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.945644954 -184.946578308 -184.946578308 Force two-norm initial, final = 0.372989 3.19314e-06 Force max component initial, final = 0.29887 2.24259e-06 Final line search alpha, max atom move = 1 2.24259e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0656 | 9.0656 | 9.0656 | 0.0 | 86.52 Neigh | 0.43956 | 0.43956 | 0.43956 | 0.0 | 4.19 Comm | 0.16945 | 0.16945 | 0.16945 | 0.0 | 1.62 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.21 Other | | 0.7815 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 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 : 1928878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928878 -184.91002 -184.91002 5.1464118 -30.615921 -8.1239329 54.179089 -184.91002 0 1928900 -184.91057 -184.91057 3.812226 -8.1955299 4.884818 14.74739 -184.91057 0 1929000 -184.91062 -184.91062 -1.3239949 -1.0275473 -0.24011046 -2.7043268 -184.91062 0 1929100 -184.91064 -184.91064 -1.1453633 0.17698993 -0.57347419 -3.0396055 -184.91064 0 1929200 -184.91064 -184.91064 -0.80823665 -0.54968874 -0.21948115 -1.6555401 -184.91064 0 1929300 -184.91064 -184.91064 -0.060780142 -0.062642369 -0.069538238 -0.05015982 -184.91064 0 1929400 -184.91064 -184.91064 0.055310037 0.057093792 0.042540414 0.066295906 -184.91064 0 1929500 -184.91064 -184.91064 -0.06210089 -0.089619788 -0.069245668 -0.027437212 -184.91064 0 1929600 -184.91064 -184.91064 -0.0307092 -0.029841295 -0.03804812 -0.024238184 -184.91064 0 1929700 -184.91064 -184.91064 -0.0038854168 -0.00064277397 -0.00640065 -0.0046128263 -184.91064 0 1929800 -184.91064 -184.91064 -3.1515102e-05 4.2427527e-05 -4.4941184e-05 -9.2031649e-05 -184.91064 0 1929900 -184.91064 -184.91064 -7.8557647e-08 -4.2224674e-09 -1.8225049e-07 -4.9199981e-08 -184.91064 0 1930000 -184.91064 -184.91064 6.9428231e-09 -4.3051397e-11 2.7309122e-08 -6.4376014e-09 -184.91064 0 1930096 -184.91064 -184.91064 -7.5084244e-10 -1.7031334e-09 -1.9200652e-10 -3.5738743e-10 -184.91064 0 Loop time of 17.0525 on 1 procs for 1218 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.910019684 -184.910643025 -184.910643025 Force two-norm initial, final = 0.267262 9.36544e-12 Force max component initial, final = 0.22645 7.12017e-12 Final line search alpha, max atom move = 1 7.12017e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.934 | 13.934 | 13.934 | 0.0 | 81.71 Neigh | 1.6516 | 1.6516 | 1.6516 | 0.0 | 9.69 Comm | 0.59259 | 0.59259 | 0.59259 | 0.0 | 3.48 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0025268 | 0.0025268 | 0.0025268 | 0.0 | 0.01 Other | | 0.8713 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 368 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930096 -184.88599 -184.88599 -1.0964587 -27.423032 -10.805159 34.938815 -184.88599 0 1930100 -184.88615 -184.88615 -1.5151732 -13.746591 23.936511 -14.73544 -184.88615 0 1930200 -184.88623 -184.88623 0.11033814 0.18830101 0.034868465 0.10784494 -184.88623 0 1930300 -184.88623 -184.88623 0.016713939 -0.00021051349 0.020790012 0.029562318 -184.88623 0 1930400 -184.88623 -184.88623 -0.016667112 -0.032652094 -0.028294319 0.010945076 -184.88623 0 1930494 -184.88623 -184.88623 4.0951111e-06 0.0056936244 0.0038668761 -0.0095482152 -184.88623 0 Loop time of 5.25987 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 = -184.885993374 -184.886228936 -184.886228936 Force two-norm initial, final = 0.193904 4.92519e-05 Force max component initial, final = 0.146054 3.99102e-05 Final line search alpha, max atom move = 1 3.99102e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5306 | 4.5306 | 4.5306 | 0.0 | 86.13 Neigh | 0.16004 | 0.16004 | 0.16004 | 0.0 | 3.04 Comm | 0.12193 | 0.12193 | 0.12193 | 0.0 | 2.32 Output | 0.01652 | 0.01652 | 0.01652 | 0.0 | 0.31 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.02 Other | | 0.43 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930494 -184.8745 -184.8745 -5.948353 -23.914514 -12.617297 18.686753 -184.8745 0 1930500 -184.87454 -184.87454 -3.8439786 -7.8933901 5.9631493 -9.6016949 -184.87454 0 1930600 -184.87456 -184.87456 0.16053625 1.0797732 0.037530455 -0.63569496 -184.87456 0 1930700 -184.87456 -184.87456 0.0090870139 -0.074968526 0.039886827 0.062342741 -184.87456 0 1930800 -184.87456 -184.87456 0.0059837567 -0.0084999405 0.013644835 0.012806376 -184.87456 0 1930900 -184.87456 -184.87456 0.00047475332 -0.0022163956 4.9340091e-05 0.0035913155 -184.87456 0 1931000 -184.87456 -184.87456 4.7146359e-06 -7.3681893e-05 0.00015306507 -6.5239272e-05 -184.87456 0 1931100 -184.87456 -184.87456 -3.7132642e-07 -3.8342472e-07 -2.7952195e-07 -4.510326e-07 -184.87456 0 1931200 -184.87456 -184.87456 3.1872171e-09 -1.3136015e-09 -3.9753781e-10 1.1272791e-08 -184.87456 0 1931300 -184.87456 -184.87456 3.176583e-10 2.1218833e-10 4.2805367e-10 3.1273289e-10 -184.87456 0 1931400 -184.87456 -184.87456 3.6474441e-10 4.8823995e-10 -4.0054543e-12 6.0999875e-10 -184.87456 0 1931413 -184.87456 -184.87456 -6.521587e-11 1.983707e-10 -1.800836e-10 -2.1393471e-10 -184.87456 0 Loop time of 11.6844 on 1 procs for 919 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.874500418 -184.874562389 -184.874562389 Force two-norm initial, final = 0.138364 2.07731e-12 Force max component initial, final = 0.0999709 8.94221e-13 Final line search alpha, max atom move = 1 8.94221e-13 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.27 | 10.27 | 10.27 | 0.0 | 87.90 Neigh | 0.28152 | 0.28152 | 0.28152 | 0.0 | 2.41 Comm | 0.37507 | 0.37507 | 0.37507 | 0.0 | 3.21 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0018806 | 0.0018806 | 0.0018806 | 0.0 | 0.02 Other | | 0.7555 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931413 -184.87491 -184.87491 1.9059117 0.43465135 1.0162047 4.2668791 -184.87491 0 1931500 -184.87492 -184.87492 -0.075542201 0.0373067 0.2249005 -0.4888338 -184.87492 0 1931600 -184.87492 -184.87492 -0.030684163 -0.013139435 -0.063097241 -0.015815814 -184.87492 0 1931700 -184.87492 -184.87492 -0.018300955 -0.026650291 -0.015571005 -0.012681569 -184.87492 0 1931800 -184.87492 -184.87492 1.8896974e-06 8.4230689e-06 -6.4057881e-06 3.6518114e-06 -184.87492 0 1931900 -184.87492 -184.87492 2.1464172e-06 7.4555958e-06 -6.5706549e-06 5.5543108e-06 -184.87492 0 1931956 -184.87492 -184.87492 4.4260168e-07 -8.9872488e-07 -5.1871357e-07 2.7452435e-06 -184.87492 0 Loop time of 6.86909 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 = -184.874910174 -184.874915156 -184.874915156 Force two-norm initial, final = 0.0191956 1.35635e-08 Force max component initial, final = 0.0178364 1.14757e-08 Final line search alpha, max atom move = 1 1.14757e-08 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.166 | 6.166 | 6.166 | 0.0 | 89.76 Neigh | 0.063322 | 0.063322 | 0.063322 | 0.0 | 0.92 Comm | 0.1628 | 0.1628 | 0.1628 | 0.0 | 2.37 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.02 Other | | 0.4756 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 193.172 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931956 -184.88752 -184.88752 13.641367 37.16531 13.980205 -10.221414 -184.88752 0 1932000 -184.88757 -184.88757 0.20340099 0.6530098 1.5172881 -1.5600949 -184.88757 0 1932100 -184.88758 -184.88758 -0.022987051 -0.025605544 -0.015700601 -0.027655007 -184.88758 0 1932200 -184.88758 -184.88758 0.0047966585 0.010532296 0.0087203404 -0.0048626605 -184.88758 0 1932300 -184.88758 -184.88758 -8.861217e-05 -0.002664611 0.00064351406 0.0017552604 -184.88758 0 1932400 -184.88758 -184.88758 1.8863345e-07 1.1750167e-05 -9.9929066e-06 -1.1913598e-06 -184.88758 0 1932500 -184.88758 -184.88758 1.3582004e-08 -4.8595288e-08 2.3903827e-08 6.5437472e-08 -184.88758 0 1932600 -184.88758 -184.88758 -1.4894362e-09 -1.7113147e-08 2.897951e-09 9.7468876e-09 -184.88758 0 1932700 -184.88758 -184.88758 -6.3336381e-10 -1.7640919e-09 -2.4036568e-10 1.0436617e-10 -184.88758 0 1932723 -184.88758 -184.88758 2.9271638e-10 3.2948837e-10 -1.0554389e-09 1.6040996e-09 -184.88758 0 Loop time of 9.79405 on 1 procs for 767 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.88752478 -184.88757601 -184.88757601 Force two-norm initial, final = 0.171987 8.38664e-12 Force max component initial, final = 0.155361 6.70661e-12 Final line search alpha, max atom move = 1 6.70661e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7588 | 8.7588 | 8.7588 | 0.0 | 89.43 Neigh | 0.21391 | 0.21391 | 0.21391 | 0.0 | 2.18 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 1.21 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.022035 | 0.022035 | 0.022035 | 0.0 | 0.22 Other | | 0.6801 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22392 ave 22392 max 22392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22392 Ave neighs/atom = 193.034 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932723 -184.91211 -184.91211 -0.86745548 23.645131 14.000769 -40.248267 -184.91211 0 1932800 -184.9124 -184.9124 0.5054391 0.31214062 0.20045878 1.0037179 -184.9124 0 1932900 -184.91242 -184.91242 -0.10430018 -0.25185529 0.12766647 -0.18871173 -184.91242 0 1933000 -184.91242 -184.91242 -0.19159662 -0.18538293 -0.15352848 -0.23587845 -184.91242 0 1933100 -184.91242 -184.91242 -0.053989527 0.13757885 0.12519691 -0.42474433 -184.91242 0 1933200 -184.91242 -184.91242 -0.011986911 -0.043528883 0.0054856578 0.002082493 -184.91242 0 1933300 -184.91242 -184.91242 0.0022336719 0.0061814374 0.00028789317 0.00023168519 -184.91242 0 1933400 -184.91242 -184.91242 8.1708476e-05 -0.00036085784 0.00027064112 0.00033534215 -184.91242 0 1933405 -184.91242 -184.91242 -0.00010527663 -0.00011697182 0.00012326372 -0.0003221218 -184.91242 0 Loop time of 8.96829 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 = -184.912106018 -184.912416915 -184.912416915 Force two-norm initial, final = 0.20664 1.60351e-06 Force max component initial, final = 0.168266 1.34677e-06 Final line search alpha, max atom move = 1 1.34677e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8652 | 7.8652 | 7.8652 | 0.0 | 87.70 Neigh | 0.28446 | 0.28446 | 0.28446 | 0.0 | 3.17 Comm | 0.19141 | 0.19141 | 0.19141 | 0.0 | 2.13 Output | 0.020574 | 0.020574 | 0.020574 | 0.0 | 0.23 Modify | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.24 Other | | 0.5849 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22424 ave 22424 max 22424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22424 Ave neighs/atom = 193.31 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933405 -184.94798 -184.94798 -6.8096066 30.416173 7.4566216 -58.301614 -184.94798 0 1933500 -184.94859 -184.94859 -0.49218777 -1.1348226 -0.47163367 0.12989302 -184.94859 0 1933600 -184.9486 -184.9486 -0.19398428 -0.24870372 -0.26166034 -0.071588781 -184.9486 0 1933700 -184.94861 -184.94861 0.056499647 -0.08058092 0.11053667 0.13954319 -184.94861 0 1933800 -184.94861 -184.94861 0.053683017 0.15489409 0.010144821 -0.0039898614 -184.94861 0 1933900 -184.94861 -184.94861 -0.0019911557 -0.0029504083 -0.002741294 -0.00028176494 -184.94861 0 1934000 -184.94861 -184.94861 0.0079523971 0.0054487278 0.015140779 0.0032676841 -184.94861 0 1934100 -184.94861 -184.94861 -0.0050868407 -0.0027446831 -0.0061832633 -0.0063325757 -184.94861 0 1934136 -184.94861 -184.94861 1.6548295e-07 -1.3488173e-05 1.3608041e-05 3.76581e-07 -184.94861 0 Loop time of 9.8676 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.947979732 -184.948605348 -184.948605348 Force two-norm initial, final = 0.281201 1.56102e-07 Force max component initial, final = 0.24372 5.68818e-08 Final line search alpha, max atom move = 0.5 2.84409e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5463 | 8.5463 | 8.5463 | 0.0 | 86.61 Neigh | 0.56508 | 0.56508 | 0.56508 | 0.0 | 5.73 Comm | 0.2065 | 0.2065 | 0.2065 | 0.0 | 2.09 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.01 Other | | 0.548 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22440 ave 22440 max 22440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22440 Ave neighs/atom = 193.448 Neighbor list builds = 154 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 : 1934136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934136 -184.99394 -184.99394 -18.206456 32.627427 4.780012 -92.026808 -184.99394 0 1934200 -184.99503 -184.99503 -5.1559448 -8.8770886 -3.2995329 -3.2912128 -184.99503 0 1934300 -184.9951 -184.9951 -1.2807969 -2.8806669 -1.7175873 0.75586351 -184.9951 0 1934400 -184.99511 -184.99511 -0.69777799 -0.61261748 -0.45041684 -1.0302996 -184.99511 0 1934500 -184.99511 -184.99511 0.31190286 0.50614719 0.30588531 0.12367608 -184.99511 0 1934600 -184.99511 -184.99511 0.05346776 0.10586048 -0.10741317 0.16195598 -184.99511 0 1934700 -184.99511 -184.99511 -0.029366366 0.034238366 -0.021934279 -0.10040319 -184.99511 0 1934800 -184.99511 -184.99511 -0.0027982202 0.016634927 0.029370012 -0.054399599 -184.99511 0 1934900 -184.99511 -184.99511 0.055791842 0.029850756 0.069995466 0.067529305 -184.99511 0 1935000 -184.99511 -184.99511 9.0082324e-05 -0.00071560991 0.0015750466 -0.00058918975 -184.99511 0 1935100 -184.99511 -184.99511 7.3984998e-07 7.6214624e-07 1.1799772e-06 2.7742652e-07 -184.99511 0 1935200 -184.99511 -184.99511 7.5337145e-07 -9.0776375e-07 -3.192379e-06 6.3602571e-06 -184.99511 0 1935300 -184.99511 -184.99511 -2.5811633e-06 2.5390818e-07 -3.3761399e-06 -4.6212582e-06 -184.99511 0 1935400 -184.99511 -184.99511 1.6389503e-07 2.0067466e-07 2.0843962e-07 8.25708e-08 -184.99511 0 1935453 -184.99511 -184.99511 3.3266108e-07 2.0575255e-09 3.3512645e-07 6.6079927e-07 -184.99511 0 Loop time of 17.805 on 1 procs for 1317 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.993942661 -184.995113086 -184.995113086 Force two-norm initial, final = 0.414101 3.17574e-09 Force max component initial, final = 0.384651 2.7622e-09 Final line search alpha, max atom move = 1 2.7622e-09 Iterations, force evaluations = 1317 2633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.041 | 15.041 | 15.041 | 0.0 | 84.48 Neigh | 1.0692 | 1.0692 | 1.0692 | 0.0 | 6.01 Comm | 0.49753 | 0.49753 | 0.49753 | 0.0 | 2.79 Output | 0.020926 | 0.020926 | 0.020926 | 0.0 | 0.12 Modify | 0.0026827 | 0.0026827 | 0.0026827 | 0.0 | 0.02 Other | | 1.173 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 276 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935453 -185.0494 -185.0494 -15.092623 43.693658 14.899518 -103.87105 -185.0494 0 1935500 -185.05088 -185.05088 -7.4719766 -6.7865198 -11.316191 -4.3132193 -185.05088 0 1935600 -185.05098 -185.05098 1.7684411 -0.050934577 0.58890189 4.7673559 -185.05098 0 1935700 -185.05103 -185.05103 1.0933922 -0.04893082 -0.32557098 3.6546785 -185.05103 0 1935800 -185.05104 -185.05104 0.53660291 0.1033266 -0.094506136 1.6009883 -185.05104 0 1935900 -185.05104 -185.05104 -0.0015003765 -0.055000128 -0.29686128 0.34736028 -185.05104 0 1936000 -185.05104 -185.05104 0.1376588 0.12783999 0.10494924 0.18018717 -185.05104 0 1936100 -185.05104 -185.05104 0.065083586 0.068345205 0.10298098 0.023924573 -185.05104 0 1936200 -185.05104 -185.05104 -0.00019306414 0.0049197005 0.0045386441 -0.010037537 -185.05104 0 1936300 -185.05104 -185.05104 0.00029977443 0.00030716348 0.00033592449 0.00025623531 -185.05104 0 1936400 -185.05104 -185.05104 -7.3810821e-06 0.00042266999 -0.00014052448 -0.00030428876 -185.05104 0 1936500 -185.05104 -185.05104 -7.5414751e-07 -4.7270391e-06 3.9313096e-06 -1.4667131e-06 -185.05104 0 1936600 -185.05104 -185.05104 1.1518003e-09 -1.7449081e-08 1.0467814e-08 1.0436668e-08 -185.05104 0 1936618 -185.05104 -185.05104 1.0735342e-09 8.6864308e-10 1.1816135e-09 1.1703459e-09 -185.05104 0 Loop time of 17.3187 on 1 procs for 1165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.049401635 -185.051044289 -185.051044289 Force two-norm initial, final = 0.481576 1.0166e-11 Force max component initial, final = 0.434059 4.93685e-12 Final line search alpha, max atom move = 1 4.93685e-12 Iterations, force evaluations = 1165 2329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.385 | 13.385 | 13.385 | 0.0 | 77.29 Neigh | 2.2141 | 2.2141 | 2.2141 | 0.0 | 12.78 Comm | 0.61534 | 0.61534 | 0.61534 | 0.0 | 3.55 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.0024176 | 0.0024176 | 0.0024176 | 0.0 | 0.01 Other | | 1.101 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 568 Dangerous builds = 508 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936618 -185.11309 -185.11309 -17.631333 47.503225 14.20664 -114.60387 -185.11309 0 1936700 -185.11508 -185.11508 -1.6655803 -1.2428911 -3.7455537 -0.0082962056 -185.11508 0 1936800 -185.11518 -185.11518 2.2108792 3.9777053 2.9786424 -0.32371013 -185.11518 0 1936900 -185.1152 -185.1152 0.75241056 1.4119952 1.7657581 -0.92052163 -185.1152 0 1937000 -185.11521 -185.11521 -1.0714057 -0.589194 -1.0069963 -1.6180269 -185.11521 0 1937100 -185.11521 -185.11521 -0.010321596 -0.0098826402 -0.13365006 0.11256792 -185.11521 0 1937200 -185.11521 -185.11521 -0.049684289 -0.10947892 -0.092474582 0.052900635 -185.11521 0 1937300 -185.11521 -185.11521 0.057037894 0.076352888 0.075212796 0.019547998 -185.11521 0 1937400 -185.11521 -185.11521 0.015122771 -0.005928824 0.025095234 0.026201904 -185.11521 0 1937500 -185.11521 -185.11521 0.01441517 0.023813143 0.011158712 0.0082736543 -185.11521 0 1937600 -185.11521 -185.11521 0.0077051234 0.00065741867 0.019859286 0.0025986656 -185.11521 0 1937700 -185.11521 -185.11521 -0.0011572586 -0.0015348282 -0.0016493627 -0.00028758487 -185.11521 0 1937721 -185.11521 -185.11521 4.6831476e-05 0.0002256024 0.00011798175 -0.00020308972 -185.11521 0 Loop time of 15.9232 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.113092572 -185.11521063 -185.11521063 Force two-norm initial, final = 0.529529 5.72875e-06 Force max component initial, final = 0.478802 1.33298e-06 Final line search alpha, max atom move = 1 1.33298e-06 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.454 | 12.454 | 12.454 | 0.0 | 78.21 Neigh | 2.0979 | 2.0979 | 2.0979 | 0.0 | 13.17 Comm | 0.3512 | 0.3512 | 0.3512 | 0.0 | 2.21 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0022388 | 0.0022388 | 0.0022388 | 0.0 | 0.01 Other | | 1.017 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 193.586 Neighbor list builds = 444 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937721 -185.18391 -185.18391 -23.960244 49.200012 19.914004 -140.99475 -185.18391 0 1937800 -185.18653 -185.18653 1.9239782 2.2358979 1.991341 1.5446956 -185.18653 0 1937900 -185.18664 -185.18664 1.6336613 0.76928741 0.93598532 3.1957113 -185.18664 0 1938000 -185.18667 -185.18667 1.5696932 1.0871783 0.78602371 2.8358776 -185.18667 0 1938100 -185.18668 -185.18668 -0.64172316 -0.82010151 0.031425036 -1.136493 -185.18668 0 1938200 -185.18668 -185.18668 -0.0016011514 -0.010051348 0.0070666871 -0.0018187934 -185.18668 0 1938300 -185.18668 -185.18668 -5.7562198e-07 0.0013408414 0.0016279081 -0.0029704764 -185.18668 0 1938400 -185.18668 -185.18668 -2.0209081e-06 4.6389396e-05 -5.8048339e-05 5.596219e-06 -185.18668 0 1938427 -185.18668 -185.18668 8.8170498e-09 -6.6932283e-09 1.2834837e-08 2.0309541e-08 -185.18668 0 Loop time of 11.0882 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.183910319 -185.18667911 -185.18667911 Force two-norm initial, final = 0.637177 3.26305e-08 Force max component initial, final = 0.588914 6.89321e-09 Final line search alpha, max atom move = 0.5 3.4466e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8532 | 7.8532 | 7.8532 | 0.0 | 70.83 Neigh | 2.0532 | 2.0532 | 2.0532 | 0.0 | 18.52 Comm | 0.36105 | 0.36105 | 0.36105 | 0.0 | 3.26 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.01 Other | | 0.819 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 461 Dangerous builds = 362 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938427 -185.25999 -185.25999 -35.630943 37.797475 16.705763 -161.39607 -185.25999 0 1938500 -185.26326 -185.26326 8.0019881 -9.6141706 9.1449998 24.475135 -185.26326 0 1938600 -185.2634 -185.2634 -2.4491449 -1.2416349 -1.6746978 -4.431102 -185.2634 0 1938700 -185.26347 -185.26347 -1.6786977 -0.53587984 -0.17558958 -4.3246236 -185.26347 0 1938800 -185.26349 -185.26349 0.22303328 0.26448531 0.14494175 0.25967279 -185.26349 0 1938900 -185.26349 -185.26349 0.22340211 0.54430131 0.18041522 -0.054510218 -185.26349 0 1939000 -185.26349 -185.26349 -0.037464659 -0.038088903 -0.068919244 -0.0053858286 -185.26349 0 1939100 -185.26349 -185.26349 0.0049559117 0.0068460618 0.01823369 -0.010212016 -185.26349 0 1939200 -185.26349 -185.26349 0.0025026535 0.0025925816 0.0025372404 0.0023781385 -185.26349 0 1939300 -185.26349 -185.26349 1.6700344e-07 4.2920075e-07 -1.3555406e-07 2.0736363e-07 -185.26349 0 1939381 -185.26349 -185.26349 1.3784998e-11 9.9948893e-11 8.3872924e-10 -8.9732314e-10 -185.26349 0 Loop time of 14.8231 on 1 procs for 954 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 = -185.259986723 -185.263493387 -185.263493387 Force two-norm initial, final = 0.704144 1.04333e-11 Force max component initial, final = 0.673945 3.74783e-12 Final line search alpha, max atom move = 1 3.74783e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 73.01 Neigh | 2.368 | 2.368 | 2.368 | 0.0 | 15.98 Comm | 0.49928 | 0.49928 | 0.49928 | 0.0 | 3.37 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.002115 | 0.002115 | 0.002115 | 0.0 | 0.01 Other | | 1.132 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 Neighbor list builds = 574 Dangerous builds = 497 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939381 -185.33943 -185.33943 -36.532067 25.805169 13.48278 -148.88415 -185.33943 0 1939400 -185.34211 -185.34211 -4.8931959 -4.0406208 -37.079105 26.440138 -185.34211 0 1939500 -185.34261 -185.34261 6.242001 7.4799303 7.067384 4.1786887 -185.34261 0 1939600 -185.34269 -185.34269 2.2344874 2.7152527 2.7839725 1.204237 -185.34269 0 1939700 -185.34279 -185.34279 1.213531 3.1804284 3.2783808 -2.8182163 -185.34279 0 1939800 -185.3428 -185.3428 0.012954378 0.30935922 -0.04924357 -0.22125251 -185.3428 0 1939900 -185.3428 -185.3428 -0.036004734 -0.047705092 -0.0059388611 -0.054370248 -185.3428 0 1940000 -185.3428 -185.3428 -0.093541953 -0.039895312 -0.11904719 -0.12168336 -185.3428 0 1940100 -185.3428 -185.3428 -0.0098328138 -0.0077991738 -0.0097837493 -0.011915518 -185.3428 0 1940200 -185.3428 -185.3428 -0.0089470565 -0.010481009 -0.013451502 -0.0029086592 -185.3428 0 1940271 -185.3428 -185.3428 -4.3350047e-06 -4.4514163e-05 -4.2018321e-06 3.5710981e-05 -185.3428 0 Loop time of 14.0382 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.339430862 -185.342804705 -185.342804705 Force two-norm initial, final = 0.64281 5.50857e-07 Force max component initial, final = 0.621459 1.85701e-07 Final line search alpha, max atom move = 0.5 9.28504e-08 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.038 | 10.038 | 10.038 | 0.0 | 71.50 Neigh | 2.5907 | 2.5907 | 2.5907 | 0.0 | 18.45 Comm | 0.5626 | 0.5626 | 0.5626 | 0.0 | 4.01 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0019228 | 0.0019228 | 0.0019228 | 0.0 | 0.01 Other | | 0.8447 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 592 Dangerous builds = 530 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940271 -185.4176 -185.4176 -34.010744 18.014082 20.004833 -140.05115 -185.4176 0 1940300 -185.42048 -185.42048 -5.2060949 -4.5396615 -7.1959502 -3.882673 -185.42048 0 1940400 -185.42074 -185.42074 0.71418159 -0.35800174 1.3455296 1.1550169 -185.42074 0 1940500 -185.42075 -185.42075 -0.088119087 -0.15414458 -0.12429106 0.014078375 -185.42075 0 1940600 -185.42075 -185.42075 -0.042902196 -0.07099019 -0.14640008 0.088683687 -185.42075 0 1940700 -185.42075 -185.42075 -0.033171167 0.0087045997 -0.099849127 -0.0083689729 -185.42075 0 1940800 -185.42075 -185.42075 -0.015879808 -0.060507184 -0.052335773 0.065203532 -185.42075 0 1940900 -185.42075 -185.42075 -0.0023092211 0.0029237032 -0.0076129021 -0.0022384642 -185.42075 0 1940998 -185.42075 -185.42075 -6.2079171e-07 -9.3173058e-06 7.1067508e-06 3.4817986e-07 -185.42075 0 Loop time of 9.69877 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.417597639 -185.420750257 -185.420750257 Force two-norm initial, final = 0.604677 3.68196e-07 Force max component initial, final = 0.584376 8.22818e-08 Final line search alpha, max atom move = 0.5 4.11409e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1557 | 8.1557 | 8.1557 | 0.0 | 84.09 Neigh | 0.62314 | 0.62314 | 0.62314 | 0.0 | 6.42 Comm | 0.24094 | 0.24094 | 0.24094 | 0.0 | 2.48 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.02 Other | | 0.6772 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1940998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940998 -185.49036 -185.49036 -25.96534 14.637215 30.925926 -123.45916 -185.49036 0 1941000 -185.49053 -185.49053 -12.606429 -16.643843 -17.256412 -3.9190307 -185.49053 0 1941100 -185.49289 -185.49289 -1.602939 -0.95494187 0.14668874 -4.000564 -185.49289 0 1941200 -185.49294 -185.49294 1.2122345 2.2456841 2.3410163 -0.94999693 -185.49294 0 1941300 -185.49295 -185.49295 0.93200441 2.185222 1.8066901 -1.1958989 -185.49295 0 1941400 -185.49296 -185.49296 -0.11807599 -0.1611752 -0.1066748 -0.086377966 -185.49296 0 1941500 -185.49296 -185.49296 0.1227839 0.086029797 0.13942153 0.14290037 -185.49296 0 1941600 -185.49296 -185.49296 -0.071821212 -0.052471036 0.029035343 -0.19202794 -185.49296 0 1941700 -185.49296 -185.49296 0.014610439 -0.0067710765 0.017668597 0.032933796 -185.49296 0 1941800 -185.49296 -185.49296 -0.0065325827 -0.00062181517 -0.010133986 -0.008841947 -185.49296 0 1941900 -185.49296 -185.49296 -0.050057627 -0.041465094 -0.067384453 -0.041323334 -185.49296 0 1942000 -185.49296 -185.49296 -0.019689725 -0.022647943 -0.026535362 -0.0098858709 -185.49296 0 1942100 -185.49296 -185.49296 -0.0050482575 -0.0054091062 -0.005324345 -0.0044113212 -185.49296 0 1942200 -185.49296 -185.49296 -2.147833e-05 -0.00022469937 -0.00020983127 0.00037009565 -185.49296 0 1942300 -185.49296 -185.49296 1.9379798e-06 1.5648695e-06 1.604536e-06 2.644534e-06 -185.49296 0 1942377 -185.49296 -185.49296 -1.8161989e-07 6.7635383e-07 -9.1987532e-07 -3.0133817e-07 -185.49296 0 Loop time of 19.5404 on 1 procs for 1379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.490360691 -185.492961721 -185.492961721 Force two-norm initial, final = 0.543296 4.93378e-09 Force max component initial, final = 0.514973 3.83562e-09 Final line search alpha, max atom move = 1 3.83562e-09 Iterations, force evaluations = 1379 2758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.417 | 15.417 | 15.417 | 0.0 | 78.90 Neigh | 2.2344 | 2.2344 | 2.2344 | 0.0 | 11.43 Comm | 0.57139 | 0.57139 | 0.57139 | 0.0 | 2.92 Output | 0.016845 | 0.016845 | 0.016845 | 0.0 | 0.09 Modify | 0.023227 | 0.023227 | 0.023227 | 0.0 | 0.12 Other | | 1.278 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22496 ave 22496 max 22496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22496 Ave neighs/atom = 193.931 Neighbor list builds = 481 Dangerous builds = 384 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942377 -185.5532 -185.5532 -20.492258 4.509447 38.950976 -104.9372 -185.5532 0 1942400 -185.5549 -185.5549 -3.7749014 -4.4889455 -1.8033326 -5.0324261 -185.5549 0 1942500 -185.55507 -185.55507 -1.3787371 -0.0049076763 -0.38284557 -3.748458 -185.55507 0 1942600 -185.55511 -185.55511 -3.6290546 -2.6503938 -2.5518565 -5.6849136 -185.55511 0 1942700 -185.55514 -185.55514 -1.3831576 -1.0360096 -0.82611771 -2.2873456 -185.55514 0 1942800 -185.55515 -185.55515 0.2374192 0.29557679 0.13141518 0.28526562 -185.55515 0 1942900 -185.55515 -185.55515 -0.081591103 0.0065727712 0.054590528 -0.30593661 -185.55515 0 1943000 -185.55515 -185.55515 0.10157382 0.11896473 0.064828244 0.12092849 -185.55515 0 1943100 -185.55515 -185.55515 -0.23077024 -0.26018518 -0.24934307 -0.18278246 -185.55515 0 1943200 -185.55515 -185.55515 -0.0020298647 -0.00073144015 -0.00056408682 -0.0047940672 -185.55515 0 1943300 -185.55515 -185.55515 -0.0013670689 0.010181881 -0.0089634063 -0.0053196819 -185.55515 0 1943400 -185.55515 -185.55515 -0.0037299759 -0.0037851989 -0.0057416182 -0.0016631106 -185.55515 0 1943500 -185.55515 -185.55515 0.0016205849 0.0013691561 0.0019449123 0.0015476861 -185.55515 0 1943600 -185.55515 -185.55515 -1.0655402e-07 4.7392707e-07 -1.6055172e-06 8.1192808e-07 -185.55515 0 1943653 -185.55515 -185.55515 -1.7875194e-10 -3.9698739e-09 -1.1909436e-09 4.6245617e-09 -185.55515 0 Loop time of 18.3248 on 1 procs for 1276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.553203806 -185.555145851 -185.555145851 Force two-norm initial, final = 0.474702 3.57918e-11 Force max component initial, final = 0.437605 1.929e-11 Final line search alpha, max atom move = 1 1.929e-11 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.493 | 14.493 | 14.493 | 0.0 | 79.09 Neigh | 1.9739 | 1.9739 | 1.9739 | 0.0 | 10.77 Comm | 0.53825 | 0.53825 | 0.53825 | 0.0 | 2.94 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.00 Modify | 0.022975 | 0.022975 | 0.022975 | 0.0 | 0.13 Other | | 1.296 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 490 Dangerous builds = 414 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943653 -185.6028 -185.6028 -16.043005 -11.044672 44.993639 -82.077981 -185.6028 0 1943700 -185.60393 -185.60393 -8.4856916 -10.261162 -3.8423482 -11.353564 -185.60393 0 1943800 -185.60402 -185.60402 0.48165436 1.9625767 1.7180321 -2.2356457 -185.60402 0 1943900 -185.60403 -185.60403 -0.21093831 -0.44912765 -0.080532269 -0.103155 -185.60403 0 1944000 -185.60404 -185.60404 0.013465972 0.28216887 -0.017583763 -0.22418719 -185.60404 0 1944100 -185.60404 -185.60404 0.00086599736 0.0016870529 -0.00021807024 0.0011290094 -185.60404 0 1944149 -185.60404 -185.60404 -5.252747e-05 -0.003679926 0.0013830993 0.0021392443 -185.60404 0 Loop time of 7.29597 on 1 procs for 496 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.602801702 -185.604035503 -185.604035503 Force two-norm initial, final = 0.398594 1.87377e-05 Force max component initial, final = 0.342213 1.53413e-05 Final line search alpha, max atom move = 1 1.53413e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5433 | 5.5433 | 5.5433 | 0.0 | 75.98 Neigh | 1.0166 | 1.0166 | 1.0166 | 0.0 | 13.93 Comm | 0.22386 | 0.22386 | 0.22386 | 0.0 | 3.07 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.01 Other | | 0.5111 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 224 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 : 1944149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944149 -185.63691 -185.63691 -10.936331 -26.778736 50.193693 -56.223949 -185.63691 0 1944200 -185.6375 -185.6375 5.0637746 4.7718143 7.7659785 2.653531 -185.6375 0 1944300 -185.63753 -185.63753 0.10640486 0.19668184 0.1787372 -0.056204438 -185.63753 0 1944400 -185.63754 -185.63754 -0.11532418 -0.36044687 -0.21780473 0.23227905 -185.63754 0 1944500 -185.63754 -185.63754 0.0071951428 0.0029116875 0.0044036962 0.014270045 -185.63754 0 1944600 -185.63754 -185.63754 0.0037374985 0.0030315056 0.005948972 0.0022320178 -185.63754 0 1944601 -185.63754 -185.63754 -0.00078601929 0.00024473267 -0.0010473812 -0.0015554093 -185.63754 0 Loop time of 6.45784 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.636914089 -185.637537435 -185.637537435 Force two-norm initial, final = 0.336654 1.47526e-05 Force max component initial, final = 0.234385 6.48511e-06 Final line search alpha, max atom move = 1 6.48511e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1419 | 5.1419 | 5.1419 | 0.0 | 79.62 Neigh | 0.67875 | 0.67875 | 0.67875 | 0.0 | 10.51 Comm | 0.18518 | 0.18518 | 0.18518 | 0.0 | 2.87 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.01 Other | | 0.4509 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 166 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 : 1944601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944601 -185.65509 -185.65509 -1.6930194 -39.0573 59.878851 -25.900609 -185.65509 0 1944700 -185.65531 -185.65531 -0.9100898 -1.2618603 -1.1906831 -0.27772599 -185.65531 0 1944800 -185.65532 -185.65532 -0.1670902 -0.30314519 0.014780713 -0.21290613 -185.65532 0 1944900 -185.65532 -185.65532 0.061167319 -0.12956905 0.20943307 0.10363794 -185.65532 0 1945000 -185.65532 -185.65532 0.043569332 0.084932862 -0.036045691 0.081820825 -185.65532 0 1945100 -185.65532 -185.65532 -0.00023881381 0.00022342547 -0.00044297231 -0.00049689459 -185.65532 0 1945200 -185.65532 -185.65532 1.9281211e-06 -4.3995296e-05 -4.2136847e-06 5.3993344e-05 -185.65532 0 1945300 -185.65532 -185.65532 -3.7860468e-07 3.4823062e-06 7.5967862e-05 -8.0585983e-05 -185.65532 0 1945307 -185.65532 -185.65532 -1.0998173e-08 -2.631469e-07 7.0811471e-07 -4.7796232e-07 -185.65532 0 Loop time of 8.989 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.655092282 -185.655317208 -185.655317208 Force two-norm initial, final = 0.317931 3.80421e-08 Force max component initial, final = 0.249597 8.63266e-09 Final line search alpha, max atom move = 0.5 4.31633e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9067 | 7.9067 | 7.9067 | 0.0 | 87.96 Neigh | 0.1645 | 0.1645 | 0.1645 | 0.0 | 1.83 Comm | 0.19308 | 0.19308 | 0.19308 | 0.0 | 2.15 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.24 Other | | 0.7027 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 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 : 1945307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945307 -185.65891 -185.65891 -1.1804872 -58.701131 61.259982 -6.1003116 -185.65891 0 1945400 -185.65902 -185.65902 0.056174805 0.052690358 0.085006763 0.030827294 -185.65902 0 1945500 -185.65902 -185.65902 -0.0036309561 0.053115116 -0.14255613 0.078548141 -185.65902 0 1945600 -185.65902 -185.65902 -0.0043123211 -0.0056183153 -0.0020723383 -0.0052463097 -185.65902 0 1945700 -185.65902 -185.65902 -0.00037476451 -0.00049947559 -0.00021023915 -0.00041457879 -185.65902 0 1945800 -185.65902 -185.65902 5.5861817e-05 5.620138e-05 3.8331186e-05 7.3052886e-05 -185.65902 0 1945823 -185.65902 -185.65902 1.5374789e-06 -2.1113845e-06 2.7640061e-06 3.9598151e-06 -185.65902 0 Loop time of 6.4876 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.658914328 -185.659020137 -185.659020137 Force two-norm initial, final = 0.354629 5.82089e-08 Force max component initial, final = 0.25535 1.6506e-08 Final line search alpha, max atom move = 0.5 8.25302e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9023 | 5.9023 | 5.9023 | 0.0 | 90.98 Neigh | 0.0089982 | 0.0089982 | 0.0089982 | 0.0 | 0.14 Comm | 0.17767 | 0.17767 | 0.17767 | 0.0 | 2.74 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.02 Other | | 0.3974 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22504 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 194 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 : 1945823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945823 -185.65118 -185.65118 2.5313847 -65.915532 60.089876 13.419811 -185.65118 0 1945900 -185.65133 -185.65133 0.19214932 -0.1984575 1.0319677 -0.25706225 -185.65133 0 1946000 -185.65133 -185.65133 0.29651325 0.21870277 -0.10425184 0.77508881 -185.65133 0 1946100 -185.65134 -185.65134 0.17225988 0.20640483 0.087481732 0.22289307 -185.65134 0 1946200 -185.65134 -185.65134 0.044253401 -0.34320499 -0.041110444 0.51707564 -185.65134 0 1946300 -185.65134 -185.65134 0.0011139883 -0.00056038765 -0.0013163703 0.005218723 -185.65134 0 1946400 -185.65134 -185.65134 -0.0028173153 -0.0019022996 -0.0025794519 -0.0039701946 -185.65134 0 1946475 -185.65134 -185.65134 2.8862069e-05 0.00014237442 9.621069e-05 -0.0001519989 -185.65134 0 Loop time of 8.25257 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 = -185.651181356 -185.651336683 -185.651336683 Force two-norm initial, final = 0.376184 9.99993e-07 Force max component initial, final = 0.274753 6.3355e-07 Final line search alpha, max atom move = 1 6.3355e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4934 | 7.4934 | 7.4934 | 0.0 | 90.80 Neigh | 0.060181 | 0.060181 | 0.060181 | 0.0 | 0.73 Comm | 0.24672 | 0.24672 | 0.24672 | 0.0 | 2.99 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.02 Other | | 0.4506 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946475 -185.65398 -185.65398 3.1920802 2.2699063 7.7396966 -0.43336218 -185.65398 0 1946500 -185.65399 -185.65399 -0.069937231 -0.10708189 -0.094715927 -0.0080138777 -185.65399 0 1946600 -185.65399 -185.65399 -0.012189517 -0.13924983 -0.046467617 0.1491489 -185.65399 0 1946700 -185.65399 -185.65399 0.010692892 0.010710499 0.025259033 -0.0038908542 -185.65399 0 1946800 -185.65399 -185.65399 -0.0027197126 -0.012806159 -0.0077340916 0.012381113 -185.65399 0 1946842 -185.65399 -185.65399 0.00013668604 -0.00065315128 -0.00017127022 0.0012344796 -185.65399 0 Loop time of 4.57151 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.653984562 -185.653987972 -185.653987972 Force two-norm initial, final = 0.0338279 5.99408e-06 Force max component initial, final = 0.0322618 5.14593e-06 Final line search alpha, max atom move = 1 5.14593e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0833 | 4.0833 | 4.0833 | 0.0 | 89.32 Neigh | 0.0030131 | 0.0030131 | 0.0030131 | 0.0 | 0.07 Comm | 0.12085 | 0.12085 | 0.12085 | 0.0 | 2.64 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.02 Other | | 0.3635 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 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 : 1946842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946842 -185.63815 -185.63815 5.2280272 -62.394189 51.241844 26.836426 -185.63815 0 1946900 -185.63836 -185.63836 -4.0769237 -3.6466879 -2.520789 -6.0632942 -185.63836 0 1947000 -185.63837 -185.63837 -0.028063549 -0.29556472 0.18053267 0.030841405 -185.63837 0 1947100 -185.63837 -185.63837 0.12322785 0.26196548 0.064580838 0.043137219 -185.63837 0 1947200 -185.63837 -185.63837 0.021211398 0.012299689 0.018389781 0.032944725 -185.63837 0 1947300 -185.63837 -185.63837 -0.00056298711 0.0061109148 -0.004836607 -0.0029632692 -185.63837 0 1947351 -185.63837 -185.63837 -0.005339457 -0.002494484 -0.0085695014 -0.0049543855 -185.63837 0 Loop time of 6.65926 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.638153385 -185.638367069 -185.638367069 Force two-norm initial, final = 0.355361 4.26816e-05 Force max component initial, final = 0.260088 3.57117e-05 Final line search alpha, max atom move = 1 3.57117e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8081 | 5.8081 | 5.8081 | 0.0 | 87.22 Neigh | 0.20621 | 0.20621 | 0.20621 | 0.0 | 3.10 Comm | 0.15235 | 0.15235 | 0.15235 | 0.0 | 2.29 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.02 Other | | 0.4914 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22532 ave 22532 max 22532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22532 Ave neighs/atom = 194.241 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 : 1947351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947351 -185.6172 -185.6172 7.2142891 -60.085287 46.33147 35.396684 -185.6172 0 1947400 -185.61747 -185.61747 -1.2898301 -1.7183782 -0.7668795 -1.3842326 -185.61747 0 1947500 -185.61748 -185.61748 -0.18136391 -0.33751719 -0.017039025 -0.18953552 -185.61748 0 1947600 -185.61748 -185.61748 0.12619672 0.040413238 0.19428818 0.14388875 -185.61748 0 1947700 -185.61748 -185.61748 0.0039853988 0.0014301151 0.0057770155 0.0047490657 -185.61748 0 1947800 -185.61748 -185.61748 -0.0019070052 -0.003999856 0.00020122896 -0.0019223885 -185.61748 0 1947813 -185.61748 -185.61748 0.00033992193 0.0026672106 -0.0019432232 0.00029577834 -185.61748 0 Loop time of 6.2149 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.617195668 -185.617483911 -185.617483911 Force two-norm initial, final = 0.350203 1.40586e-05 Force max component initial, final = 0.250474 1.11234e-05 Final line search alpha, max atom move = 1 1.11234e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0919 | 5.0919 | 5.0919 | 0.0 | 81.93 Neigh | 0.66059 | 0.66059 | 0.66059 | 0.0 | 10.63 Comm | 0.13176 | 0.13176 | 0.13176 | 0.0 | 2.12 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.02 Other | | 0.3295 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947813 -185.59445 -185.59445 8.0789551 -53.650137 39.755712 38.131291 -185.59445 0 1947900 -185.59474 -185.59474 -2.5749006 -5.4298577 -1.2257185 -1.0691258 -185.59474 0 1948000 -185.59475 -185.59475 -0.34822125 -0.29740435 -0.215124 -0.5321354 -185.59475 0 1948100 -185.59475 -185.59475 0.015462949 0.02057394 0.014668796 0.011146111 -185.59475 0 1948200 -185.59475 -185.59475 0.0032701859 0.003139549 0.0034705207 0.003200488 -185.59475 0 1948300 -185.59475 -185.59475 7.7744668e-07 2.3566732e-06 -8.5813681e-07 8.338036e-07 -185.59475 0 1948400 -185.59475 -185.59475 -4.7206755e-10 -2.2873835e-09 2.4316339e-09 -1.560453e-09 -185.59475 0 1948500 -185.59475 -185.59475 -2.7355397e-11 -1.3755522e-10 -4.2982821e-11 9.8471847e-11 -185.59475 0 1948522 -185.59475 -185.59475 -4.8623972e-10 -6.3107028e-10 -3.0907492e-10 -5.1857397e-10 -185.59475 0 Loop time of 9.37587 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 = -185.594454682 -185.594752245 -185.594752245 Force two-norm initial, final = 0.322019 3.69261e-12 Force max component initial, final = 0.223662 2.63188e-12 Final line search alpha, max atom move = 1 2.63188e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8732 | 7.8732 | 7.8732 | 0.0 | 83.97 Neigh | 0.64366 | 0.64366 | 0.64366 | 0.0 | 6.87 Comm | 0.22668 | 0.22668 | 0.22668 | 0.0 | 2.42 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.02 Other | | 0.6306 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22556 ave 22556 max 22556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22556 Ave neighs/atom = 194.448 Neighbor list builds = 112 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948522 -185.57302 -185.57302 5.8097097 -49.731535 31.922121 35.238543 -185.57302 0 1948600 -185.57326 -185.57326 -0.7930603 -0.78481767 -1.158519 -0.43584424 -185.57326 0 1948700 -185.57327 -185.57327 -0.041748658 -0.2078252 -0.13808716 0.22066639 -185.57327 0 1948800 -185.57327 -185.57327 0.082287805 0.15785107 0.1753944 -0.086382051 -185.57327 0 1948900 -185.57327 -185.57327 0.022552 -0.023303962 0.04683333 0.044126631 -185.57327 0 1949000 -185.57327 -185.57327 0.089039013 0.11294844 0.02169787 0.13247073 -185.57327 0 1949100 -185.57327 -185.57327 -0.028058752 -0.025039315 -0.019909667 -0.039227276 -185.57327 0 1949200 -185.57327 -185.57327 -0.024628072 -0.0098256275 -0.016143264 -0.047915323 -185.57327 0 1949226 -185.57327 -185.57327 0.0042893392 0.0053052819 0.0052576793 0.0023050563 -185.57327 0 Loop time of 9.19659 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.573024499 -185.573267672 -185.573267672 Force two-norm initial, final = 0.288192 4.00209e-05 Force max component initial, final = 0.20734 2.21262e-05 Final line search alpha, max atom move = 1 2.21262e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0052 | 8.0052 | 8.0052 | 0.0 | 87.05 Neigh | 0.46613 | 0.46613 | 0.46613 | 0.0 | 5.07 Comm | 0.15492 | 0.15492 | 0.15492 | 0.0 | 1.68 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.02 Other | | 0.5686 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949226 -185.55623 -185.55623 10.20518 -21.622437 22.315864 29.922112 -185.55623 0 1949300 -185.55638 -185.55638 0.60993621 0.60350242 0.19022362 1.0360826 -185.55638 0 1949400 -185.55639 -185.55639 -0.12592718 -0.5049783 -0.059330257 0.18652703 -185.55639 0 1949500 -185.55639 -185.55639 0.043764728 0.022128648 -0.023386124 0.13255166 -185.55639 0 1949600 -185.55639 -185.55639 0.041097612 0.23010424 0.19980451 -0.30661591 -185.55639 0 1949700 -185.55639 -185.55639 0.0026614913 -0.004190911 1.1798853e-05 0.012163586 -185.55639 0 1949800 -185.55639 -185.55639 0.00014035947 0.00014297702 0.00011718316 0.00016091823 -185.55639 0 1949900 -185.55639 -185.55639 -1.7171077e-05 -2.0130188e-05 -2.0293224e-05 -1.108982e-05 -185.55639 0 1950000 -185.55639 -185.55639 -4.0941361e-07 1.8946959e-06 6.1858239e-07 -3.7415191e-06 -185.55639 0 1950064 -185.55639 -185.55639 -1.9525702e-06 -8.1316333e-06 4.0051437e-06 -1.7312209e-06 -185.55639 0 Loop time of 10.8159 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.556234202 -185.556386775 -185.556386775 Force two-norm initial, final = 0.181331 3.90952e-08 Force max component initial, final = 0.124755 3.39106e-08 Final line search alpha, max atom move = 1 3.39106e-08 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2855 | 9.2855 | 9.2855 | 0.0 | 85.85 Neigh | 0.48187 | 0.48187 | 0.48187 | 0.0 | 4.46 Comm | 0.25054 | 0.25054 | 0.25054 | 0.0 | 2.32 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 0.02 Other | | 0.7959 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 70 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 : 1950064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950064 -185.54688 -185.54688 7.1641803 -10.310526 12.563014 19.240053 -185.54688 0 1950100 -185.54693 -185.54693 0.59659745 -0.4914008 1.7065332 0.57465997 -185.54693 0 1950200 -185.54694 -185.54694 -0.27878452 -0.18758578 -0.092070369 -0.5566974 -185.54694 0 1950300 -185.54694 -185.54694 0.11133058 0.36053836 0.21355178 -0.24009841 -185.54694 0 1950400 -185.54694 -185.54694 -0.041929031 -0.040129879 0.0049382271 -0.09059544 -185.54694 0 1950500 -185.54694 -185.54694 0.0093967817 0.23868901 -0.0042673452 -0.20623132 -185.54694 0 1950600 -185.54694 -185.54694 -3.9499055e-05 -0.00059436118 -0.00027391942 0.00074978343 -185.54694 0 1950679 -185.54694 -185.54694 7.4346533e-05 9.4523846e-06 -9.3439519e-05 0.00030702673 -185.54694 0 Loop time of 8.0792 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.546877672 -185.546941686 -185.546941686 Force two-norm initial, final = 0.106099 2.32065e-06 Force max component initial, final = 0.0802248 1.28019e-06 Final line search alpha, max atom move = 1 1.28019e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1219 | 7.1219 | 7.1219 | 0.0 | 88.15 Neigh | 0.40429 | 0.40429 | 0.40429 | 0.0 | 5.00 Comm | 0.15882 | 0.15882 | 0.15882 | 0.0 | 1.97 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.02 Other | | 0.3927 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950679 -185.54508 -185.54508 0.25166666 -8.8481034 3.5714009 6.0317026 -185.54508 0 1950700 -185.54508 -185.54508 -0.26248059 0.51268434 -1.4449258 0.14479965 -185.54508 0 1950800 -185.54508 -185.54508 0.030794426 -0.017370458 0.096953253 0.012800483 -185.54508 0 1950900 -185.54508 -185.54508 0.03087799 -0.054154501 0.0089964839 0.13779199 -185.54508 0 1951000 -185.54508 -185.54508 0.012628927 0.0088857723 0.017139804 0.011861204 -185.54508 0 1951100 -185.54508 -185.54508 -0.0020244841 -0.015403234 -0.01171549 0.021045272 -185.54508 0 1951200 -185.54508 -185.54508 4.3732548e-06 0.0001717674 -0.00016010996 1.4623181e-06 -185.54508 0 1951225 -185.54508 -185.54508 0.00025769331 8.1453876e-05 0.00040596749 0.00028565857 -185.54508 0 Loop time of 6.90529 on 1 procs for 546 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 = -185.545076581 -185.545084281 -185.545084281 Force two-norm initial, final = 0.0473433 2.10074e-06 Force max component initial, final = 0.036896 1.69282e-06 Final line search alpha, max atom move = 1 1.69282e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2991 | 6.2991 | 6.2991 | 0.0 | 91.22 Neigh | 0.051671 | 0.051671 | 0.051671 | 0.0 | 0.75 Comm | 0.081471 | 0.081471 | 0.081471 | 0.0 | 1.18 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.02 Other | | 0.4717 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 14 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 : 1951225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951225 -185.54959 -185.54959 -7.8077443 1.9252388 -5.8831303 -19.465341 -185.54959 0 1951300 -185.54963 -185.54963 -0.67880038 -0.74335649 -0.54292799 -0.75011666 -185.54963 0 1951400 -185.54963 -185.54963 -0.097358464 -0.2743846 -0.019264707 0.0015739145 -185.54963 0 1951500 -185.54963 -185.54963 -0.068324173 -0.095631673 0.080459449 -0.1898003 -185.54963 0 1951600 -185.54963 -185.54963 0.049234315 0.24066127 0.11731833 -0.21027665 -185.54963 0 1951700 -185.54963 -185.54963 -0.013185146 -0.0011210875 -0.002946063 -0.035488287 -185.54963 0 1951800 -185.54963 -185.54963 0.013731676 0.021049092 0.0139742 0.0061717359 -185.54963 0 1951900 -185.54963 -185.54963 0.0086218093 -0.023571151 0.068951188 -0.01951461 -185.54963 0 1952000 -185.54963 -185.54963 0.0017939859 -0.0097003257 0.017516936 -0.0024346529 -185.54963 0 1952100 -185.54963 -185.54963 0.00013562647 0.00016706451 0.00017527776 6.4537125e-05 -185.54963 0 1952107 -185.54963 -185.54963 -9.7467502e-05 -8.8769026e-05 -0.00011329258 -9.0340903e-05 -185.54963 0 Loop time of 11.3162 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.549588587 -185.549634673 -185.549634673 Force two-norm initial, final = 0.0855587 1.07747e-06 Force max component initial, final = 0.0811694 4.72396e-07 Final line search alpha, max atom move = 1 4.72396e-07 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.33 | 10.33 | 10.33 | 0.0 | 91.28 Neigh | 0.12146 | 0.12146 | 0.12146 | 0.0 | 1.07 Comm | 0.24389 | 0.24389 | 0.24389 | 0.0 | 2.16 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0017674 | 0.0017674 | 0.0017674 | 0.0 | 0.02 Other | | 0.6191 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1952107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952107 -185.56027 -185.56027 -7.6972509 11.405949 -16.773667 -17.724035 -185.56027 0 1952200 -185.56033 -185.56033 0.04877019 0.41981576 0.3727303 -0.64623549 -185.56033 0 1952300 -185.56033 -185.56033 -0.030219426 0.095673037 -0.050798114 -0.1355332 -185.56033 0 1952400 -185.56033 -185.56033 0.00089722834 0.12052477 0.0017148304 -0.11954792 -185.56033 0 1952500 -185.56034 -185.56034 -0.018967343 0.090270334 -0.079353138 -0.067819225 -185.56034 0 1952600 -185.56034 -185.56034 -0.00055415884 -0.00073101913 -0.00019363844 -0.00073781895 -185.56034 0 1952700 -185.56034 -185.56034 -0.00066689113 -0.00019485056 -0.0011014148 -0.00070440803 -185.56034 0 1952770 -185.56034 -185.56034 4.3200855e-06 1.9765251e-05 3.6157313e-06 -1.0420725e-05 -185.56034 0 Loop time of 8.40985 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.560268618 -185.560335266 -185.560335266 Force two-norm initial, final = 0.113406 1.52076e-07 Force max component initial, final = 0.0739034 8.24032e-08 Final line search alpha, max atom move = 1 8.24032e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6386 | 7.6386 | 7.6386 | 0.0 | 90.83 Neigh | 0.13214 | 0.13214 | 0.13214 | 0.0 | 1.57 Comm | 0.14881 | 0.14881 | 0.14881 | 0.0 | 1.77 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.26 Other | | 0.4683 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 1952770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952770 -185.57701 -185.57701 -13.934882 24.98217 -25.995126 -40.79169 -185.57701 0 1952800 -185.57719 -185.57719 0.10845518 -0.029550786 -0.63253398 0.98745032 -185.57719 0 1952900 -185.57723 -185.57723 -0.36840061 -0.6396409 -0.33233297 -0.13322797 -185.57723 0 1953000 -185.57723 -185.57723 0.017310541 0.0079723279 0.025039875 0.018919421 -185.57723 0 1953100 -185.57723 -185.57723 0.041645102 -0.064279631 0.11838551 0.070829426 -185.57723 0 1953200 -185.57723 -185.57723 -7.6589809e-05 -0.00064164352 -0.00019861997 0.00061049406 -185.57723 0 1953300 -185.57723 -185.57723 -2.1406832e-06 -3.0815849e-07 -4.4508734e-06 -1.6630177e-06 -185.57723 0 1953305 -185.57723 -185.57723 0.0001918864 0.00023940004 8.4310751e-05 0.00025194841 -185.57723 0 Loop time of 7.09536 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 = -185.57701361 -185.577230415 -185.577230415 Force two-norm initial, final = 0.228262 1.50011e-06 Force max component initial, final = 0.170077 1.05051e-06 Final line search alpha, max atom move = 1 1.05051e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2308 | 6.2308 | 6.2308 | 0.0 | 87.82 Neigh | 0.31112 | 0.31112 | 0.31112 | 0.0 | 4.38 Comm | 0.06876 | 0.06876 | 0.06876 | 0.0 | 0.97 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.02 Other | | 0.4833 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 75 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 : 1953305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953305 -185.59842 -185.59842 6.7310608 57.595344 -31.950244 -5.4519171 -185.59842 0 1953400 -185.5986 -185.5986 0.69319258 1.2832767 0.74311178 0.053189218 -185.5986 0 1953500 -185.59861 -185.59861 -0.22263896 -0.18330194 -0.22136968 -0.26324528 -185.59861 0 1953600 -185.59861 -185.59861 0.21804362 0.31342647 0.9337823 -0.59307791 -185.59861 0 1953700 -185.59861 -185.59861 0.0014064024 0.0035532469 -0.0036805291 0.0043464893 -185.59861 0 1953800 -185.59861 -185.59861 0.002712607 0.0072502062 0.0048505047 -0.00396289 -185.59861 0 1953900 -185.59861 -185.59861 -5.534679e-05 -5.8919322e-05 -5.223905e-05 -5.4881999e-05 -185.59861 0 1954000 -185.59861 -185.59861 8.5589307e-07 2.0485077e-07 6.9325078e-07 1.6695777e-06 -185.59861 0 1954011 -185.59861 -185.59861 -2.913119e-09 -1.0207469e-10 7.7556325e-09 -1.6392915e-08 -185.59861 0 Loop time of 9.1346 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.59842282 -185.598614791 -185.598614791 Force two-norm initial, final = 0.276682 8.25458e-09 Force max component initial, final = 0.240109 1.64752e-09 Final line search alpha, max atom move = 0.5 8.23762e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.014 | 8.014 | 8.014 | 0.0 | 87.73 Neigh | 0.24054 | 0.24054 | 0.24054 | 0.0 | 2.63 Comm | 0.14157 | 0.14157 | 0.14157 | 0.0 | 1.55 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.021845 | 0.021845 | 0.021845 | 0.0 | 0.24 Other | | 0.7164 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1954011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954011 -185.62104 -185.62104 -7.8364846 52.986381 -40.446173 -36.049661 -185.62104 0 1954100 -185.62131 -185.62131 -0.5528718 0.02717306 -0.39031894 -1.2954695 -185.62131 0 1954200 -185.62133 -185.62133 0.19035912 -0.5769343 0.033362392 1.1146493 -185.62133 0 1954300 -185.62133 -185.62133 0.03456031 0.1910385 0.036648888 -0.12400645 -185.62133 0 1954400 -185.62133 -185.62133 -0.0021231433 -0.0044205008 -0.0017910296 -0.00015789956 -185.62133 0 1954500 -185.62133 -185.62133 3.0066442e-05 0.00028946657 9.7269325e-05 -0.00029653657 -185.62133 0 1954600 -185.62133 -185.62133 1.9857758e-07 -4.9674746e-07 -3.158976e-07 1.4083778e-06 -185.62133 0 1954700 -185.62133 -185.62133 1.0150613e-08 4.8008019e-09 1.122033e-08 1.4430708e-08 -185.62133 0 1954711 -185.62133 -185.62133 -1.0006956e-08 -1.0192888e-08 -7.7795214e-09 -1.2048458e-08 -185.62133 0 Loop time of 9.33043 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 = -185.621037226 -185.62132567 -185.62132567 Force two-norm initial, final = 0.31734 7.58557e-11 Force max component initial, final = 0.220906 5.02355e-11 Final line search alpha, max atom move = 1 5.02355e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8208 | 7.8208 | 7.8208 | 0.0 | 83.82 Neigh | 0.61448 | 0.61448 | 0.61448 | 0.0 | 6.59 Comm | 0.25171 | 0.25171 | 0.25171 | 0.0 | 2.70 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.042206 | 0.042206 | 0.042206 | 0.0 | 0.45 Other | | 0.601 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 194.414 Neighbor list builds = 126 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 : 1954711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954711 -185.64226 -185.64226 4.8906543 66.960271 -45.757461 -6.5308466 -185.64226 0 1954800 -185.64248 -185.64248 0.478449 0.81595633 0.64818031 -0.028789631 -185.64248 0 1954900 -185.64249 -185.64249 0.32721364 1.4215822 -0.66570647 0.22576521 -185.64249 0 1955000 -185.64249 -185.64249 0.13492729 0.015398371 0.22856999 0.16081352 -185.64249 0 1955100 -185.64249 -185.64249 0.0016377258 0.0018791312 0.0013660844 0.0016679618 -185.64249 0 1955200 -185.64249 -185.64249 -6.2016462e-05 -1.0719717e-05 -8.0078769e-05 -9.52509e-05 -185.64249 0 1955297 -185.64249 -185.64249 1.0197132e-05 2.9251453e-06 1.7672974e-05 9.9932754e-06 -185.64249 0 Loop time of 7.80244 on 1 procs for 586 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.642257589 -185.642488959 -185.642488959 Force two-norm initial, final = 0.340163 8.56239e-08 Force max component initial, final = 0.279146 7.37019e-08 Final line search alpha, max atom move = 1 7.37019e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4983 | 6.4983 | 6.4983 | 0.0 | 83.29 Neigh | 0.36015 | 0.36015 | 0.36015 | 0.0 | 4.62 Comm | 0.21083 | 0.21083 | 0.21083 | 0.0 | 2.70 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.042067 | 0.042067 | 0.042067 | 0.0 | 0.54 Other | | 0.6909 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955297 -185.65817 -185.65817 -5.4456081 60.912195 -51.539672 -25.709347 -185.65817 0 1955300 -185.65826 -185.65826 -0.18836262 1.0376278 3.8494493 -5.452165 -185.65826 0 1955400 -185.65837 -185.65837 0.21723747 0.88403718 -0.4894416 0.25711683 -185.65837 0 1955500 -185.65837 -185.65837 0.078589054 0.20833479 0.050575279 -0.023142904 -185.65837 0 1955600 -185.65837 -185.65837 -0.0083911768 -0.00016508311 -0.024970883 -3.7564125e-05 -185.65837 0 1955700 -185.65837 -185.65837 -0.0014713137 -0.0021837227 -0.0018602011 -0.00037001737 -185.65837 0 1955800 -185.65837 -185.65837 0.00011744743 0.00011562241 0.00012611807 0.0001106018 -185.65837 0 1955900 -185.65837 -185.65837 -6.4680813e-05 -0.00012246365 -8.547604e-05 1.3897256e-05 -185.65837 0 1956000 -185.65837 -185.65837 -2.7945517e-06 -2.6185181e-06 1.1394394e-06 -6.9045765e-06 -185.65837 0 1956100 -185.65837 -185.65837 1.0003252e-05 -1.3838548e-05 -5.7130515e-06 4.9561356e-05 -185.65837 0 1956169 -185.65837 -185.65837 1.0025284e-05 1.453558e-06 -5.7162272e-06 3.4338522e-05 -185.65837 0 Loop time of 11.2126 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 = -185.658167208 -185.658370867 -185.658370867 Force two-norm initial, final = 0.350118 1.55272e-07 Force max component initial, final = 0.253943 1.43166e-07 Final line search alpha, max atom move = 1 1.43166e-07 Iterations, force evaluations = 872 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9173 | 9.9173 | 9.9173 | 0.0 | 88.45 Neigh | 0.28062 | 0.28062 | 0.28062 | 0.0 | 2.50 Comm | 0.14966 | 0.14966 | 0.14966 | 0.0 | 1.33 Output | 0.020766 | 0.020766 | 0.020766 | 0.0 | 0.19 Modify | 0.022128 | 0.022128 | 0.022128 | 0.0 | 0.20 Other | | 0.8222 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 52 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 : 1956169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956169 -185.66506 -185.66506 -2.2890393 58.778442 -54.634455 -11.011105 -185.66506 0 1956200 -185.66517 -185.66517 0.13747037 -0.045296378 0.42622113 0.031486356 -185.66517 0 1956300 -185.66517 -185.66517 0.18948974 0.36699148 -0.043657183 0.24513493 -185.66517 0 1956400 -185.66517 -185.66517 0.070992427 0.16535134 0.017629687 0.029996249 -185.66517 0 1956500 -185.66517 -185.66517 0.055393183 -0.04111555 0.13088098 0.076414119 -185.66517 0 1956600 -185.66517 -185.66517 -0.0083503846 -0.016706576 -0.0024208821 -0.0059236959 -185.66517 0 1956700 -185.66517 -185.66517 -1.2544545e-06 0.00010158189 -0.0001600093 5.4664051e-05 -185.66517 0 1956800 -185.66517 -185.66517 -7.3526951e-07 8.3839172e-06 0.00017020202 -0.00018079174 -185.66517 0 1956892 -185.66517 -185.66517 -7.2457099e-08 -6.198741e-07 -4.8678526e-08 4.5118133e-07 -185.66517 0 Loop time of 9.12777 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 = -185.665056401 -185.665169627 -185.665169627 Force two-norm initial, final = 0.337819 3.90989e-09 Force max component initial, final = 0.245036 2.58311e-09 Final line search alpha, max atom move = 1 2.58311e-09 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1899 | 8.1899 | 8.1899 | 0.0 | 89.73 Neigh | 0.095277 | 0.095277 | 0.095277 | 0.0 | 1.04 Comm | 0.25379 | 0.25379 | 0.25379 | 0.0 | 2.78 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.02 Other | | 0.5871 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 1956892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956892 -185.65952 -185.65952 1.9324443 52.125017 -55.658415 9.3307312 -185.65952 0 1956900 -185.65961 -185.65961 0.42796628 0.41199618 0.58265546 0.2892472 -185.65961 0 1957000 -185.65962 -185.65962 -0.086111159 -0.058597953 -0.16572809 -0.034007439 -185.65962 0 1957100 -185.65962 -185.65962 -0.034368741 -0.07873268 0.0063756963 -0.03074924 -185.65962 0 1957200 -185.65962 -185.65962 -0.035514935 -0.048801752 -0.011376423 -0.046366629 -185.65962 0 1957300 -185.65962 -185.65962 -0.019889527 -0.021156198 -0.029636343 -0.0088760416 -185.65962 0 1957400 -185.65962 -185.65962 -0.0015813647 -0.00017801218 -0.0021565783 -0.0024095037 -185.65962 0 1957500 -185.65962 -185.65962 1.3917735e-05 -0.00014199418 0.00028447502 -0.00010072764 -185.65962 0 1957524 -185.65962 -185.65962 0.00014305835 0.00012573595 0.00017577512 0.00012766397 -185.65962 0 Loop time of 7.98681 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.659521982 -185.659622969 -185.659622969 Force two-norm initial, final = 0.320395 1.04789e-06 Force max component initial, final = 0.232025 7.33033e-07 Final line search alpha, max atom move = 1 7.33033e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2007 | 7.2007 | 7.2007 | 0.0 | 90.16 Neigh | 0.092477 | 0.092477 | 0.092477 | 0.0 | 1.16 Comm | 0.23279 | 0.23279 | 0.23279 | 0.0 | 2.91 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.02 Other | | 0.4593 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957524 -185.63908 -185.63908 6.9684366 41.269381 -54.515004 34.150932 -185.63908 0 1957600 -185.63935 -185.63935 -0.19825538 -0.57971831 -0.73925235 0.72420451 -185.63935 0 1957700 -185.63936 -185.63936 -0.50611024 -0.89241888 -0.47651372 -0.14939812 -185.63936 0 1957800 -185.63936 -185.63936 0.20265539 -0.064106662 0.34901849 0.32305435 -185.63936 0 1957900 -185.63936 -185.63936 -0.32717145 -0.52148339 -0.29788759 -0.16214337 -185.63936 0 1958000 -185.63936 -185.63936 0.017738154 0.023661869 0.014869921 0.014682673 -185.63936 0 1958100 -185.63936 -185.63936 0.00021025629 0.00015275543 0.00024097429 0.00023703915 -185.63936 0 1958181 -185.63936 -185.63936 -4.5578133e-06 -7.6160517e-06 1.1736193e-05 -1.7793581e-05 -185.63936 0 Loop time of 8.49005 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 = -185.639083201 -185.63935913 -185.63935913 Force two-norm initial, final = 0.319895 3.78211e-07 Force max component initial, final = 0.227262 9.25129e-08 Final line search alpha, max atom move = 1 9.25129e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3226 | 7.3226 | 7.3226 | 0.0 | 86.25 Neigh | 0.39673 | 0.39673 | 0.39673 | 0.0 | 4.67 Comm | 0.21567 | 0.21567 | 0.21567 | 0.0 | 2.54 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.02 Other | | 0.5535 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 48 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 : 1958181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958181 -185.6027 -185.6027 12.404842 27.120138 -51.345645 61.440032 -185.6027 0 1958200 -185.60331 -185.60331 -4.0721197 11.892303 -6.7197533 -17.388909 -185.60331 0 1958300 -185.60338 -185.60338 0.21169193 -2.3535302 -0.60215142 3.5907575 -185.60338 0 1958400 -185.60341 -185.60341 -0.9884723 -1.243847 -0.62659575 -1.0949741 -185.60341 0 1958500 -185.60341 -185.60341 -0.0063719318 -0.031359857 0.046623563 -0.034379502 -185.60341 0 1958600 -185.60341 -185.60341 0.0022451485 0.00078207148 0.002531139 0.003422235 -185.60341 0 1958700 -185.60341 -185.60341 0.0006698332 0.0025940884 0.00034354996 -0.00092813872 -185.60341 0 1958800 -185.60341 -185.60341 -0.00017006554 -0.00022864542 -4.4483678e-05 -0.00023706752 -185.60341 0 1958900 -185.60341 -185.60341 1.4767915e-05 6.1751602e-05 -0.00015148402 0.00013403616 -185.60341 0 1959000 -185.60341 -185.60341 2.5360884e-05 4.8569983e-05 -2.2661307e-05 5.0173977e-05 -185.60341 0 1959100 -185.60341 -185.60341 2.881247e-06 5.7815493e-06 1.5457839e-06 1.3164079e-06 -185.60341 0 1959200 -185.60341 -185.60341 8.9746896e-07 1.4572733e-06 1.2606063e-06 -2.547274e-08 -185.60341 0 1959300 -185.60341 -185.60341 2.2773098e-08 9.89662e-09 3.679636e-08 2.1626316e-08 -185.60341 0 1959391 -185.60341 -185.60341 -9.1603644e-10 -1.6545222e-09 -1.9572738e-10 -8.9785974e-10 -185.60341 0 Loop time of 16.0464 on 1 procs for 1210 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 = -185.602702278 -185.603406836 -185.603406836 Force two-norm initial, final = 0.356045 8.3504e-12 Force max component initial, final = 0.256146 6.89746e-12 Final line search alpha, max atom move = 1 6.89746e-12 Iterations, force evaluations = 1210 2419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.51 | 13.51 | 13.51 | 0.0 | 84.19 Neigh | 0.97348 | 0.97348 | 0.97348 | 0.0 | 6.07 Comm | 0.49851 | 0.49851 | 0.49851 | 0.0 | 3.11 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.043329 | 0.043329 | 0.043329 | 0.0 | 0.27 Other | | 1.021 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22548 ave 22548 max 22548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22548 Ave neighs/atom = 194.379 Neighbor list builds = 195 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 : 1959391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959391 -185.55109 -185.55109 17.726403 11.117791 -46.540229 88.601648 -185.55109 0 1959400 -185.55204 -185.55204 37.891226 40.659565 24.329776 48.684336 -185.55204 0 1959500 -185.55242 -185.55242 2.7348848 3.119743 7.8966338 -2.8117224 -185.55242 0 1959600 -185.55244 -185.55244 0.020598563 -0.0056043405 0.022380759 0.045019269 -185.55244 0 1959700 -185.55244 -185.55244 -0.11170618 -0.15365684 -0.11574871 -0.065712992 -185.55244 0 1959800 -185.55244 -185.55244 -0.01407457 -0.010369428 -0.013591371 -0.01826291 -185.55244 0 1959900 -185.55244 -185.55244 -0.00010743697 1.6973055e-05 -0.00049387223 0.00015458827 -185.55244 0 1959945 -185.55244 -185.55244 0.00057333745 0.0012685276 0.0015709222 -0.0011194374 -185.55244 0 Loop time of 7.85054 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 = -185.55108626 -185.552443239 -185.552443239 Force two-norm initial, final = 0.426008 1.00183e-05 Force max component initial, final = 0.369422 6.55248e-06 Final line search alpha, max atom move = 1 6.55248e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4783 | 6.4783 | 6.4783 | 0.0 | 82.52 Neigh | 0.7504 | 0.7504 | 0.7504 | 0.0 | 9.56 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 1.51 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.01 Other | | 0.502 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 188 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 : 1959945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959945 -185.48661 -185.48661 14.272665 -7.7754506 -43.714271 94.307716 -185.48661 0 1960000 -185.48856 -185.48856 -14.584141 -5.6771522 -12.78499 -25.290282 -185.48856 0 1960100 -185.48865 -185.48865 0.96273527 0.3539633 0.49477112 2.0394714 -185.48865 0 1960200 -185.48867 -185.48867 -0.22057432 0.0047561029 -0.41351707 -0.25296198 -185.48867 0 1960300 -185.48867 -185.48867 -0.18555621 -0.13422217 -0.17909037 -0.2433561 -185.48867 0 1960400 -185.48867 -185.48867 0.00059881054 -0.00033398632 -2.4306657e-07 0.002130661 -185.48867 0 1960500 -185.48867 -185.48867 0.00020724208 0.0003339046 0.00061413534 -0.00032631368 -185.48867 0 1960600 -185.48867 -185.48867 -1.7429334e-05 -1.8907244e-05 -1.0621265e-05 -2.2759494e-05 -185.48867 0 1960700 -185.48867 -185.48867 -2.1653278e-07 -8.6296911e-07 1.7762765e-07 3.5743112e-08 -185.48867 0 1960800 -185.48867 -185.48867 -2.3445919e-08 -2.7831312e-08 -2.0083864e-08 -2.2422582e-08 -185.48867 0 1960900 -185.48867 -185.48867 -7.822355e-08 -3.2211947e-08 -1.1680895e-07 -8.5649754e-08 -185.48867 0 1961000 -185.48867 -185.48867 -4.4439261e-08 -9.311053e-08 3.3271758e-07 -3.7292484e-07 -185.48867 0 1961100 -185.48867 -185.48867 -3.4657188e-08 -2.2265191e-08 -3.4900044e-08 -4.680633e-08 -185.48867 0 1961163 -185.48867 -185.48867 -4.9285394e-09 -4.6926748e-10 -6.5184229e-09 -7.7979277e-09 -185.48867 0 Loop time of 16.5638 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.486605982 -185.488667312 -185.488667312 Force two-norm initial, final = 0.443605 4.24582e-11 Force max component initial, final = 0.393273 3.25102e-11 Final line search alpha, max atom move = 1 3.25102e-11 Iterations, force evaluations = 1218 2435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.585 | 13.585 | 13.585 | 0.0 | 82.02 Neigh | 1.3641 | 1.3641 | 1.3641 | 0.0 | 8.24 Comm | 0.47176 | 0.47176 | 0.47176 | 0.0 | 2.85 Output | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 0.01 Modify | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 0.01 Other | | 1.139 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22500 ave 22500 max 22500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22500 Ave neighs/atom = 193.966 Neighbor list builds = 271 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961163 -185.41283 -185.41283 13.752599 -23.515478 -38.962166 103.73544 -185.41283 0 1961200 -185.41509 -185.41509 -3.6647271 3.8710558 -10.523902 -4.3413351 -185.41509 0 1961300 -185.41527 -185.41527 2.53427 3.4613329 6.2519866 -2.1105095 -185.41527 0 1961400 -185.41531 -185.41531 1.4650207 2.8027463 3.6984142 -2.1060982 -185.41531 0 1961500 -185.41535 -185.41535 0.75782044 1.6746209 1.3712282 -0.77238777 -185.41535 0 1961600 -185.41535 -185.41535 0.12691328 0.086776421 0.019901097 0.27406231 -185.41535 0 1961700 -185.41535 -185.41535 0.066550099 -0.036592528 0.40357145 -0.16732863 -185.41535 0 1961800 -185.41535 -185.41535 0.0047877072 -0.0040155314 -0.0036011204 0.021979774 -185.41535 0 1961900 -185.41535 -185.41535 -0.0097640877 -0.0081143665 -0.01292022 -0.0082576766 -185.41535 0 1961943 -185.41535 -185.41535 -6.7640522e-05 -6.1485461e-05 -9.4247966e-05 -4.718814e-05 -185.41535 0 Loop time of 12.1645 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.412829473 -185.415354657 -185.415354657 Force two-norm initial, final = 0.483589 3.63947e-06 Force max component initial, final = 0.432673 7.52502e-07 Final line search alpha, max atom move = 1 7.52502e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0094 | 9.0094 | 9.0094 | 0.0 | 74.06 Neigh | 2.1995 | 2.1995 | 2.1995 | 0.0 | 18.08 Comm | 0.37435 | 0.37435 | 0.37435 | 0.0 | 3.08 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.01 Other | | 0.5793 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 483 Dangerous builds = 382 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961943 -185.33394 -185.33394 23.889232 -20.248941 -26.246382 118.16302 -185.33394 0 1962000 -185.33665 -185.33665 -13.377608 -10.527247 -5.8468828 -23.758694 -185.33665 0 1962100 -185.33675 -185.33675 2.3521263 4.8641046 4.3274694 -2.1351951 -185.33675 0 1962200 -185.33681 -185.33681 1.0820908 2.3215716 2.625818 -1.7011172 -185.33681 0 1962300 -185.33684 -185.33684 0.11156702 -0.0051512261 0.17334511 0.16650717 -185.33684 0 1962400 -185.33685 -185.33685 -0.28185981 -0.30923712 -0.5007604 -0.03558191 -185.33685 0 1962500 -185.33685 -185.33685 0.0045113054 0.029043895 0.018386605 -0.033896583 -185.33685 0 1962600 -185.33685 -185.33685 -0.0053624623 -0.0059220612 -0.013411635 0.0032463094 -185.33685 0 1962700 -185.33685 -185.33685 0.00017606946 0.0018375275 -6.7607897e-05 -0.0012417112 -185.33685 0 1962800 -185.33685 -185.33685 8.175257e-06 0.00012385026 -0.000401713 0.0003023885 -185.33685 0 1962900 -185.33685 -185.33685 -4.4932226e-06 3.0798129e-05 -1.5891974e-05 -2.8385823e-05 -185.33685 0 1962902 -185.33685 -185.33685 7.5654647e-07 -2.3099564e-06 1.240622e-06 3.3389738e-06 -185.33685 0 Loop time of 14.391 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 = -185.333938655 -185.336852014 -185.336852014 Force two-norm initial, final = 0.524463 2.18106e-08 Force max component initial, final = 0.492967 1.39273e-08 Final line search alpha, max atom move = 1 1.39273e-08 Iterations, force evaluations = 959 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.788 | 10.788 | 10.788 | 0.0 | 74.96 Neigh | 2.3683 | 2.3683 | 2.3683 | 0.0 | 16.46 Comm | 0.49385 | 0.49385 | 0.49385 | 0.0 | 3.43 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.0019763 | 0.0019763 | 0.0019763 | 0.0 | 0.01 Other | | 0.7388 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22452 ave 22452 max 22452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22452 Ave neighs/atom = 193.552 Neighbor list builds = 492 Dangerous builds = 396 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962902 -185.25415 -185.25415 28.531822 -40.537509 -23.072897 149.20587 -185.25415 0 1963000 -185.25744 -185.25744 2.6318848 11.806182 3.7577262 -7.668254 -185.25744 0 1963100 -185.25759 -185.25759 0.051182125 0.040516664 0.051706717 0.061322994 -185.25759 0 1963200 -185.25759 -185.25759 -0.44500986 -0.60901519 -0.87942498 0.15341059 -185.25759 0 1963300 -185.25759 -185.25759 -0.12225124 -0.15943027 -0.11872068 -0.088602759 -185.25759 0 1963400 -185.25759 -185.25759 -0.020646869 0.030342438 -0.065108853 -0.02717419 -185.25759 0 1963500 -185.25759 -185.25759 0.00088047744 -0.0042275211 0.015874939 -0.0090059858 -185.25759 0 1963600 -185.25759 -185.25759 -0.001160393 -0.0050377622 0.00013723801 0.0014193453 -185.25759 0 1963700 -185.25759 -185.25759 1.7770338e-07 -9.231484e-07 2.2806037e-06 -8.2434512e-07 -185.25759 0 1963800 -185.25759 -185.25759 1.0305067e-05 1.4006411e-05 6.278079e-07 1.6280982e-05 -185.25759 0 1963896 -185.25759 -185.25759 9.3321811e-07 1.4147197e-06 8.8320205e-07 5.0173254e-07 -185.25759 0 Loop time of 13.2742 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.254148327 -185.257593858 -185.257593858 Force two-norm initial, final = 0.662861 9.35249e-09 Force max component initial, final = 0.622683 5.90782e-09 Final line search alpha, max atom move = 1 5.90782e-09 Iterations, force evaluations = 994 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.142 | 11.142 | 11.142 | 0.0 | 83.93 Neigh | 0.83248 | 0.83248 | 0.83248 | 0.0 | 6.27 Comm | 0.48192 | 0.48192 | 0.48192 | 0.0 | 3.63 Output | 0.020785 | 0.020785 | 0.020785 | 0.0 | 0.16 Modify | 0.0020626 | 0.0020626 | 0.0020626 | 0.0 | 0.02 Other | | 0.7954 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 172 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 : 1963896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963896 -185.17781 -185.17781 27.676357 -34.795791 -18.078252 135.90312 -185.17781 0 1963900 -185.17975 -185.17975 -25.747012 50.07699 -120.07811 -7.2399177 -185.17975 0 1964000 -185.18114 -185.18114 8.7087929 5.1273012 5.7835721 15.215505 -185.18114 0 1964100 -185.18123 -185.18123 1.5797336 2.4627022 2.6388517 -0.36235321 -185.18123 0 1964200 -185.1813 -185.1813 -2.0496725 -3.3185001 -3.7236145 0.89309703 -185.1813 0 1964300 -185.18133 -185.18133 2.5006606 4.6730959 0.82893537 1.9999505 -185.18133 0 1964400 -185.18134 -185.18134 0.85668178 0.19829781 0.83778934 1.5339582 -185.18134 0 1964500 -185.18134 -185.18134 0.038357586 0.042783255 0.048720349 0.023569156 -185.18134 0 1964600 -185.18134 -185.18134 -0.10958817 -0.10663979 -0.045750636 -0.17637408 -185.18134 0 1964700 -185.18134 -185.18134 -0.0005201445 -0.00068316198 -0.00047754185 -0.00039972967 -185.18134 0 1964749 -185.18134 -185.18134 1.8490206e-05 -6.3841058e-05 4.2467256e-05 7.6844419e-05 -185.18134 0 Loop time of 13.5204 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 = -185.177805453 -185.181339842 -185.181339842 Force two-norm initial, final = 0.60136 7.85999e-07 Force max component initial, final = 0.567385 3.20766e-07 Final line search alpha, max atom move = 1 3.20766e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7805 | 9.7805 | 9.7805 | 0.0 | 72.34 Neigh | 2.6408 | 2.6408 | 2.6408 | 0.0 | 19.53 Comm | 0.36897 | 0.36897 | 0.36897 | 0.0 | 2.73 Output | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.15 Modify | 0.022135 | 0.022135 | 0.022135 | 0.0 | 0.16 Other | | 0.6873 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 596 Dangerous builds = 513 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964749 -185.10785 -185.10785 21.526468 -36.801409 -15.392806 116.77362 -185.10785 0 1964800 -185.11028 -185.11028 -7.6943444 -11.458272 -4.1604171 -7.4643439 -185.11028 0 1964900 -185.11038 -185.11038 -2.0588512 -1.7975214 -1.6858524 -2.6931797 -185.11038 0 1965000 -185.11042 -185.11042 1.0648625 0.14886498 0.51947779 2.5262449 -185.11042 0 1965100 -185.11043 -185.11043 0.20432597 0.084357361 -0.071724908 0.60034545 -185.11043 0 1965200 -185.11044 -185.11044 0.30477582 0.039548764 0.56682821 0.30795048 -185.11044 0 1965300 -185.11044 -185.11044 -0.0058491577 -0.0043801734 -0.0053249447 -0.0078423551 -185.11044 0 1965400 -185.11044 -185.11044 -0.0094581534 -0.011409818 0.0035019124 -0.020466554 -185.11044 0 1965500 -185.11044 -185.11044 -0.010083005 -0.0079543549 -0.0064845257 -0.015810135 -185.11044 0 1965582 -185.11044 -185.11044 5.9601425e-05 0.00010813567 0.00012723877 -5.6570159e-05 -185.11044 0 Loop time of 12.6169 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 = -185.107851775 -185.110437908 -185.110437908 Force two-norm initial, final = 0.526209 7.51152e-07 Force max component initial, final = 0.487743 5.31576e-07 Final line search alpha, max atom move = 1 5.31576e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5333 | 9.5333 | 9.5333 | 0.0 | 75.56 Neigh | 1.9183 | 1.9183 | 1.9183 | 0.0 | 15.20 Comm | 0.54184 | 0.54184 | 0.54184 | 0.0 | 4.29 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 0.01 Other | | 0.6216 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 465 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965582 -185.04381 -185.04381 11.335062 -60.197412 -12.463258 106.66586 -185.04381 0 1965600 -185.04553 -185.04553 -2.991113 -2.7406583 -9.8683676 3.6356869 -185.04553 0 1965700 -185.04575 -185.04575 -0.59965727 -2.0195513 -1.829716 2.0502954 -185.04575 0 1965800 -185.04576 -185.04576 0.55518464 0.004556575 -0.056561456 1.7175588 -185.04576 0 1965900 -185.04576 -185.04576 -0.48389396 -1.3725962 -1.4448137 1.3657279 -185.04576 0 1966000 -185.04576 -185.04576 -0.23016354 -0.62218795 0.016132992 -0.084435672 -185.04576 0 1966100 -185.04576 -185.04576 0.004969786 0.019761413 -0.028814228 0.023962173 -185.04576 0 1966200 -185.04576 -185.04576 -0.029326832 -0.053746592 -0.016049002 -0.018184902 -185.04576 0 1966300 -185.04576 -185.04576 -0.0011396662 0.031808073 -0.091454831 0.056227759 -185.04576 0 1966400 -185.04576 -185.04576 -0.001745575 -0.0055169546 -0.0052733722 0.0055536018 -185.04576 0 1966500 -185.04576 -185.04576 -8.7548841e-06 -0.00016582467 -4.6368657e-05 0.00018592867 -185.04576 0 1966600 -185.04576 -185.04576 2.1582515e-05 1.7296471e-05 2.0067983e-05 2.7383092e-05 -185.04576 0 1966639 -185.04576 -185.04576 -8.3788543e-10 -1.950336e-07 1.2316534e-07 6.9354599e-08 -185.04576 0 Loop time of 14.3395 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.043811563 -185.045762757 -185.045762757 Force two-norm initial, final = 0.523049 6.09815e-09 Force max component initial, final = 0.445644 1.50127e-09 Final line search alpha, max atom move = 0.5 7.50635e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.01 | 12.01 | 12.01 | 0.0 | 83.75 Neigh | 0.98712 | 0.98712 | 0.98712 | 0.0 | 6.88 Comm | 0.462 | 0.462 | 0.462 | 0.0 | 3.22 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.002146 | 0.002146 | 0.002146 | 0.0 | 0.01 Other | | 0.8781 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22404 ave 22404 max 22404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22404 Ave neighs/atom = 193.138 Neighbor list builds = 243 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 : 1966639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966639 -184.98804 -184.98804 12.405784 -42.629054 -10.160113 90.00652 -184.98804 0 1966700 -184.98961 -184.98961 -6.4993346 -4.148599 -4.4478718 -10.901533 -184.98961 0 1966800 -184.98967 -184.98967 0.58041691 -0.7587966 0.1429613 2.357086 -184.98967 0 1966900 -184.98967 -184.98967 0.56080109 0.44397519 -0.12918677 1.3676149 -184.98967 0 1967000 -184.98968 -184.98968 -0.16305955 -0.11689942 -0.086555786 -0.28572346 -184.98968 0 1967100 -184.98968 -184.98968 -0.17597115 -0.18025409 -0.08320574 -0.26445363 -184.98968 0 1967200 -184.98968 -184.98968 0.0016300755 0.0042716531 0.0028956156 -0.0022770423 -184.98968 0 1967300 -184.98968 -184.98968 0.00020214679 0.00018721892 4.8780991e-05 0.00037044047 -184.98968 0 1967367 -184.98968 -184.98968 -1.3197851e-07 -1.4504963e-06 9.1585367e-07 1.3870705e-07 -184.98968 0 Loop time of 9.95304 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.988042881 -184.989678905 -184.989678905 Force two-norm initial, final = 0.426116 7.1129e-08 Force max component initial, final = 0.376097 1.82273e-08 Final line search alpha, max atom move = 1 1.82273e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1542 | 8.1542 | 8.1542 | 0.0 | 81.93 Neigh | 0.85332 | 0.85332 | 0.85332 | 0.0 | 8.57 Comm | 0.19929 | 0.19929 | 0.19929 | 0.0 | 2.00 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.01 Other | | 0.7444 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22396 ave 22396 max 22396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22396 Ave neighs/atom = 193.069 Neighbor list builds = 173 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967367 -184.94252 -184.94252 -3.3838137 -52.487988 -17.85907 60.195617 -184.94252 0 1967400 -184.9433 -184.9433 -1.5074744 -2.5377723 -1.1692967 -0.81535416 -184.9433 0 1967500 -184.94335 -184.94335 5.2101585 5.9904429 5.1335868 4.5064458 -184.94335 0 1967600 -184.94338 -184.94338 -0.12019381 -0.027458793 0.0050035457 -0.33812617 -184.94338 0 1967700 -184.94338 -184.94338 -0.046743836 -0.11106351 -0.037782317 0.0086143136 -184.94338 0 1967800 -184.94339 -184.94339 -0.072122212 -0.23196038 -0.10236064 0.11795438 -184.94339 0 1967900 -184.94339 -184.94339 -0.025665036 -0.091050037 -0.051718854 0.065773784 -184.94339 0 1968000 -184.94339 -184.94339 -0.012561283 -0.0054515825 -0.011155718 -0.021076549 -184.94339 0 1968100 -184.94339 -184.94339 0.001318052 0.0017588046 0.001979851 0.00021550044 -184.94339 0 1968200 -184.94339 -184.94339 7.7042237e-06 8.7939122e-06 8.4443959e-06 5.8743629e-06 -184.94339 0 1968219 -184.94339 -184.94339 4.7647286e-06 2.3378951e-07 -3.7500412e-07 1.4435401e-05 -184.94339 0 Loop time of 11.5475 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.942522754 -184.943385285 -184.943385285 Force two-norm initial, final = 0.347864 6.04271e-08 Force max component initial, final = 0.251588 6.03219e-08 Final line search alpha, max atom move = 1 6.03219e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6557 | 9.6557 | 9.6557 | 0.0 | 83.62 Neigh | 0.82763 | 0.82763 | 0.82763 | 0.0 | 7.17 Comm | 0.45487 | 0.45487 | 0.45487 | 0.0 | 3.94 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 0.02 Other | | 0.6072 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22380 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 192.931 Neighbor list builds = 182 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 : 1968219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968219 -184.90722 -184.90722 0.94549016 -22.846362 -16.97242 42.655253 -184.90722 0 1968300 -184.90775 -184.90775 -1.7682388 -0.73575718 -0.9748907 -3.5940686 -184.90775 0 1968400 -184.90776 -184.90776 0.028613047 -0.046704853 0.27183047 -0.13928648 -184.90776 0 1968500 -184.90777 -184.90777 0.37710255 0.28954931 0.69461038 0.14714798 -184.90777 0 1968600 -184.90777 -184.90777 0.078101606 -0.13729075 0.57060784 -0.19901228 -184.90777 0 1968700 -184.90777 -184.90777 0.0042472479 0.037868513 0.016121289 -0.041248058 -184.90777 0 1968800 -184.90777 -184.90777 0.00024617817 0.00033426227 -0.00024742215 0.00065169438 -184.90777 0 1968900 -184.90777 -184.90777 -0.00018825204 -0.00013435336 -0.00021574472 -0.00021465805 -184.90777 0 1968997 -184.90777 -184.90777 -7.689256e-09 5.7582171e-07 -5.7740713e-07 -2.1482351e-08 -184.90777 0 Loop time of 10.3961 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 = linesearch alpha is zero Energy initial, next-to-last, final = -184.907223658 -184.907766315 -184.907766315 Force two-norm initial, final = 0.220064 5.5147e-09 Force max component initial, final = 0.178293 2.41371e-09 Final line search alpha, max atom move = 0.5 1.20686e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0052 | 9.0052 | 9.0052 | 0.0 | 86.62 Neigh | 0.41395 | 0.41395 | 0.41395 | 0.0 | 3.98 Comm | 0.28933 | 0.28933 | 0.28933 | 0.0 | 2.78 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.017935 | 0.017935 | 0.017935 | 0.0 | 0.17 Other | | 0.6694 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22380 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 192.931 Neighbor list builds = 142 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 : 1968997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968997 -184.88344 -184.88344 0.78751774 -23.481859 -9.0514548 34.895867 -184.88344 0 1969000 -184.8835 -184.8835 -28.020244 -4.1699747 -60.271373 -19.619386 -184.8835 0 1969100 -184.88368 -184.88368 -0.008228254 -0.077015006 0.28756955 -0.2352393 -184.88368 0 1969200 -184.88368 -184.88368 0.10553106 0.037068216 0.33384376 -0.054318806 -184.88368 0 1969300 -184.88368 -184.88368 -0.0087092808 -0.017641176 -0.01289778 0.0044111132 -184.88368 0 1969400 -184.88368 -184.88368 0.00019581649 0.0012707803 0.00054980015 -0.001233131 -184.88368 0 1969500 -184.88368 -184.88368 5.1937879e-05 -2.8533095e-05 0.00012808881 5.6257926e-05 -184.88368 0 1969600 -184.88368 -184.88368 6.6878208e-05 7.7414404e-05 5.1204171e-05 7.2016048e-05 -184.88368 0 1969700 -184.88368 -184.88368 1.1154089e-07 1.3924257e-07 2.890056e-07 -9.3625515e-08 -184.88368 0 1969711 -184.88368 -184.88368 -1.0692184e-09 8.0223272e-08 -9.0403227e-08 6.9723e-09 -184.88368 0 Loop time of 9.17267 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.883441911 -184.88367796 -184.88367796 Force two-norm initial, final = 0.18318 1.3421e-09 Force max component initial, final = 0.145871 3.77911e-10 Final line search alpha, max atom move = 1 3.77911e-10 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1339 | 8.1339 | 8.1339 | 0.0 | 88.68 Neigh | 0.25562 | 0.25562 | 0.25562 | 0.0 | 2.79 Comm | 0.23966 | 0.23966 | 0.23966 | 0.0 | 2.61 Output | 0.041116 | 0.041116 | 0.041116 | 0.0 | 0.45 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.02 Other | | 0.5009 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22380 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 192.931 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 : 1969711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969711 -184.87245 -184.87245 -4.1700026 -28.24545 -7.3028782 23.038321 -184.87245 0 1969800 -184.87253 -184.87253 -0.32875054 -0.052820599 -0.50881859 -0.42461243 -184.87253 0 1969900 -184.87253 -184.87253 0.10201311 0.13854798 0.12796238 0.039528975 -184.87253 0 1970000 -184.87253 -184.87253 -0.053707377 -0.025014851 -0.077988429 -0.05811885 -184.87253 0 1970100 -184.87253 -184.87253 0.0060888804 0.10229153 0.013277816 -0.097302703 -184.87253 0 1970200 -184.87253 -184.87253 -0.035555182 -0.075533351 -0.026283834 -0.0048483608 -184.87253 0 1970300 -184.87253 -184.87253 -1.0005128e-05 0.000347417 -0.00016363821 -0.00021379417 -184.87253 0 1970400 -184.87253 -184.87253 -4.1741673e-07 4.6394294e-06 -5.0128473e-06 -8.7883236e-07 -184.87253 0 1970417 -184.87253 -184.87253 -1.8038962e-09 1.9874182e-07 -1.4436838e-07 -5.9785126e-08 -184.87253 0 Loop time of 9.08269 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -184.872454523 -184.872530808 -184.872530808 Force two-norm initial, final = 0.156214 9.1708e-09 Force max component initial, final = 0.118075 1.94479e-09 Final line search alpha, max atom move = 0.5 9.72393e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0225 | 8.0225 | 8.0225 | 0.0 | 88.33 Neigh | 0.25451 | 0.25451 | 0.25451 | 0.0 | 2.80 Comm | 0.21456 | 0.21456 | 0.21456 | 0.0 | 2.36 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.02 Other | | 0.5894 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22372 ave 22372 max 22372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22372 Ave neighs/atom = 192.862 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 : 1970417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970417 -184.87316 -184.87316 1.8086779 0.68064225 1.0544922 3.6908992 -184.87316 0 1970500 -184.87316 -184.87316 0.025701267 0.12381363 0.013790294 -0.060500124 -184.87316 0 1970600 -184.87316 -184.87316 -0.0029913375 -0.0016028349 -0.0030897572 -0.0042814203 -184.87316 0 1970700 -184.87316 -184.87316 -0.00037871409 -0.00013712364 -0.00057320207 -0.00042581656 -184.87316 0 1970746 -184.87316 -184.87316 -3.5757845e-07 -2.808847e-07 -1.0617552e-06 2.6990451e-07 -184.87316 0 Loop time of 4.15603 on 1 procs for 329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.873160066 -184.873164891 -184.873164891 Force two-norm initial, final = 0.0171824 4.09357e-08 Force max component initial, final = 0.0154288 7.62758e-09 Final line search alpha, max atom move = 1 7.62758e-09 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6528 | 3.6528 | 3.6528 | 0.0 | 87.89 Neigh | 0.004601 | 0.004601 | 0.004601 | 0.0 | 0.11 Comm | 0.11491 | 0.11491 | 0.11491 | 0.0 | 2.77 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.02 Other | | 0.383 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22388 Ave neighs/atom = 193 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 : 1970746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970746 -184.88593 -184.88593 11.601254 36.884422 9.3315924 -11.412252 -184.88593 0 1970800 -184.88598 -184.88598 0.12431446 0.126365 -1.2022127 1.448791 -184.88598 0 1970900 -184.88598 -184.88598 0.033316975 0.3229041 0.12278611 -0.34573928 -184.88598 0 1971000 -184.88598 -184.88598 -0.00079864698 -0.0015822621 -0.014171927 0.013358248 -184.88598 0 1971033 -184.88598 -184.88598 -0.0034285469 -0.0037642302 -0.0036087476 -0.002912663 -184.88598 0 Loop time of 3.80025 on 1 procs for 287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.885926987 -184.885983122 -184.885983122 Force two-norm initial, final = 0.166719 2.63791e-05 Force max component initial, final = 0.154188 1.57344e-05 Final line search alpha, max atom move = 1 1.57344e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3549 | 3.3549 | 3.3549 | 0.0 | 88.28 Neigh | 0.14872 | 0.14872 | 0.14872 | 0.0 | 3.91 Comm | 0.057903 | 0.057903 | 0.057903 | 0.0 | 1.52 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.02 Other | | 0.238 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22420 Ave neighs/atom = 193.276 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971033 -184.91078 -184.91078 -2.9842801 22.969164 9.5552965 -41.477301 -184.91078 0 1971100 -184.91106 -184.91106 -1.9037962 -1.6077011 -2.6099108 -1.4937766 -184.91106 0 1971200 -184.91107 -184.91107 0.90203186 0.6130014 0.68046393 1.4126302 -184.91107 0 1971300 -184.91107 -184.91107 0.093022498 0.15177785 0.12846429 -0.0011746464 -184.91107 0 1971352 -184.91107 -184.91107 -0.0026867712 -0.0057821026 -0.0027207091 0.00044249809 -184.91107 0 Loop time of 4.58853 on 1 procs for 319 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 = -184.910783618 -184.911071758 -184.911071758 Force two-norm initial, final = 0.205285 3.22406e-05 Force max component initial, final = 0.173402 2.41695e-05 Final line search alpha, max atom move = 1 2.41695e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4743 | 3.4743 | 3.4743 | 0.0 | 75.72 Neigh | 0.61307 | 0.61307 | 0.61307 | 0.0 | 13.36 Comm | 0.20755 | 0.20755 | 0.20755 | 0.0 | 4.52 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.02 Other | | 0.2928 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 193.414 Neighbor list builds = 114 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971352 -184.94665 -184.94665 -8.7808998 27.825054 11.698643 -65.866396 -184.94665 0 1971400 -184.94727 -184.94727 2.5899512 1.7560893 1.7525857 4.2611786 -184.94727 0 1971500 -184.94731 -184.94731 1.7106818 2.628927 2.1935426 0.3095759 -184.94731 0 1971600 -184.94733 -184.94733 1.3688141 1.6516078 2.0303748 0.42445967 -184.94733 0 1971700 -184.94733 -184.94733 0.72059364 1.0992301 0.89937022 0.16318057 -184.94733 0 1971800 -184.94734 -184.94734 -0.057999354 -0.19615229 0.20608912 -0.1839349 -184.94734 0 1971900 -184.94734 -184.94734 0.0016066915 -0.0054815005 -0.0026062386 0.012907814 -184.94734 0 1972000 -184.94734 -184.94734 0.035112712 0.04744386 0.073462859 -0.015568583 -184.94734 0 1972100 -184.94734 -184.94734 0.00026812855 0.0044295788 -0.0058095094 0.0021843162 -184.94734 0 1972200 -184.94734 -184.94734 -3.2755046e-06 -0.00019548615 2.9068505e-05 0.00015659113 -184.94734 0 1972240 -184.94734 -184.94734 2.5125226e-06 3.4643998e-05 -0.00014860705 0.00012150062 -184.94734 0 Loop time of 13.3472 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 = -184.946651268 -184.947335526 -184.947335526 Force two-norm initial, final = 0.307199 9.36936e-07 Force max component initial, final = 0.27535 6.21172e-07 Final line search alpha, max atom move = 1 6.21172e-07 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8654 | 9.8654 | 9.8654 | 0.0 | 73.91 Neigh | 2.0552 | 2.0552 | 2.0552 | 0.0 | 15.40 Comm | 0.52439 | 0.52439 | 0.52439 | 0.0 | 3.93 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 0.01 Other | | 0.9 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 458 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972240 -184.99309 -184.99309 -20.428479 31.858363 0.046641756 -93.19044 -184.99309 0 1972300 -184.99428 -184.99428 1.486222 3.6525701 1.6559221 -0.84982625 -184.99428 0 1972400 -184.99433 -184.99433 1.7746327 -0.66720691 0.99894988 4.9921552 -184.99433 0 1972500 -184.99434 -184.99434 0.80029286 0.15603876 -0.39773115 2.642571 -184.99434 0 1972600 -184.99435 -184.99435 -1.254647 0.17195892 -1.3390695 -2.5968305 -184.99435 0 1972700 -184.99435 -184.99435 0.0084938199 0.013678028 -0.0018654845 0.013668917 -184.99435 0 1972800 -184.99435 -184.99435 0.0017326595 0.0094445884 -0.013462074 0.0092154643 -184.99435 0 1972840 -184.99435 -184.99435 0.001957175 0.0011837066 -0.0025005219 0.0071883402 -184.99435 0 Loop time of 9.66581 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184.993091448 -184.994352253 -184.994352253 Force two-norm initial, final = 0.417259 3.22192e-05 Force max component initial, final = 0.38953 3.00483e-05 Final line search alpha, max atom move = 1 3.00483e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9972 | 6.9972 | 6.9972 | 0.0 | 72.39 Neigh | 1.8963 | 1.8963 | 1.8963 | 0.0 | 19.62 Comm | 0.30078 | 0.30078 | 0.30078 | 0.0 | 3.11 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.01 Other | | 0.4701 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22444 ave 22444 max 22444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22444 Ave neighs/atom = 193.483 Neighbor list builds = 442 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972840 -185.04918 -185.04918 -19.394503 39.523002 8.1291946 -105.8357 -185.04918 0 1972900 -185.05073 -185.05073 0.88775834 0.76110087 -0.039257285 1.9414314 -185.05073 0 1973000 -185.05081 -185.05081 0.14739728 1.0019071 0.28906247 -0.84877771 -185.05081 0 1973100 -185.05082 -185.05082 0.15525345 0.1981426 -0.0168348 0.28445256 -185.05082 0 1973200 -185.05082 -185.05082 -0.029461279 -0.55738215 0.3333883 0.13561001 -185.05082 0 1973300 -185.05082 -185.05082 0.00087593346 0.0024494923 0.0028491671 -0.002670859 -185.05082 0 1973400 -185.05082 -185.05082 -0.00010135699 -0.00011472064 -0.00011068383 -7.8666503e-05 -185.05082 0 1973500 -185.05082 -185.05082 5.7148852e-05 -2.5586369e-05 1.8487302e-05 0.00017854562 -185.05082 0 1973600 -185.05082 -185.05082 -1.144424e-06 -4.3661393e-06 -2.0796375e-05 2.1729242e-05 -185.05082 0 1973700 -185.05082 -185.05082 2.2143836e-08 -8.5565977e-08 1.1837144e-07 3.3626047e-08 -185.05082 0 1973800 -185.05082 -185.05082 2.2476553e-07 5.6446552e-07 -1.4905543e-07 2.5888649e-07 -185.05082 0 1973900 -185.05082 -185.05082 -1.3590779e-08 -9.7240044e-09 -2.8525329e-08 -2.5230042e-09 -185.05082 0 1974000 -185.05082 -185.05082 -5.1825126e-10 -2.3199619e-10 -6.4331659e-10 -6.7944101e-10 -185.05082 0 1974088 -185.05082 -185.05082 -2.7809451e-09 -5.2347569e-09 -1.3891375e-09 -1.718941e-09 -185.05082 0 Loop time of 16.3568 on 1 procs for 1248 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.049175269 -185.050819222 -185.050819222 Force two-norm initial, final = 0.48017 2.44675e-11 Force max component initial, final = 0.44227 2.18661e-11 Final line search alpha, max atom move = 1 2.18661e-11 Iterations, force evaluations = 1248 2495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.218 | 14.218 | 14.218 | 0.0 | 86.92 Neigh | 0.69074 | 0.69074 | 0.69074 | 0.0 | 4.22 Comm | 0.4082 | 0.4082 | 0.4082 | 0.0 | 2.50 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0026143 | 0.0026143 | 0.0026143 | 0.0 | 0.02 Other | | 1.037 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 158 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974088 -185.11307 -185.11307 -13.631562 51.935947 17.795333 -110.62597 -185.11307 0 1974100 -185.11465 -185.11465 5.0618242 2.1073349 42.711216 -29.633078 -185.11465 0 1974200 -185.11503 -185.11503 4.2431522 5.7234006 5.1811908 1.8248654 -185.11503 0 1974300 -185.11506 -185.11506 -0.62623898 -0.95919779 -0.97300037 0.05348122 -185.11506 0 1974400 -185.11506 -185.11506 0.22436175 0.3824997 0.14078228 0.14980328 -185.11506 0 1974500 -185.11506 -185.11506 0.21358555 -0.052742587 0.20642948 0.48706977 -185.11506 0 1974600 -185.11506 -185.11506 0.018821741 0.0081942061 0.0083167042 0.039954313 -185.11506 0 1974700 -185.11506 -185.11506 -0.0083765422 -0.016482328 0.00094319438 -0.0095904931 -185.11506 0 1974800 -185.11506 -185.11506 -0.0054212824 -0.0036750022 0.0035933505 -0.016182195 -185.11506 0 1974886 -185.11506 -185.11506 -0.00019769875 -0.00072410044 0.0025342505 -0.0024032463 -185.11506 0 Loop time of 11.2539 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.113074588 -185.115064648 -185.115064648 Force two-norm initial, final = 0.523807 1.49256e-05 Force max component initial, final = 0.462184 1.05863e-05 Final line search alpha, max atom move = 1 1.05863e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3197 | 9.3197 | 9.3197 | 0.0 | 82.81 Neigh | 1.0041 | 1.0041 | 1.0041 | 0.0 | 8.92 Comm | 0.35625 | 0.35625 | 0.35625 | 0.0 | 3.17 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.01 Other | | 0.5719 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22448 ave 22448 max 22448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22448 Ave neighs/atom = 193.517 Neighbor list builds = 264 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974886 -185.18381 -185.18381 -28.049485 46.871353 19.7845 -150.80431 -185.18381 0 1974900 -185.18607 -185.18607 7.8112737 32.090981 0.12433899 -8.7814989 -185.18607 0 1975000 -185.18674 -185.18674 2.2971814 2.7752334 2.3337213 1.7825894 -185.18674 0 1975100 -185.18685 -185.18685 2.1145554 5.4173821 5.6249636 -4.6986794 -185.18685 0 1975200 -185.18689 -185.18689 0.7711429 1.5971272 1.5055674 -0.78926591 -185.18689 0 1975300 -185.1869 -185.1869 0.031787405 -0.31620157 0.5290428 -0.11747901 -185.1869 0 1975400 -185.1869 -185.1869 0.53664958 0.86458209 0.3302116 0.41515504 -185.1869 0 1975500 -185.1869 -185.1869 -0.01841969 -0.0070547536 -0.16545736 0.11725304 -185.1869 0 1975600 -185.1869 -185.1869 -0.00010641454 -0.18414203 0.16390742 0.019915368 -185.1869 0 1975700 -185.1869 -185.1869 2.3901767e-05 -3.6642754e-05 0.00046847125 -0.0003601232 -185.1869 0 1975784 -185.1869 -185.1869 3.1084024e-06 2.5657644e-06 3.66515e-06 3.094293e-06 -185.1869 0 Loop time of 13.6556 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.183806631 -185.18690076 -185.18690076 Force two-norm initial, final = 0.672552 3.31175e-08 Force max component initial, final = 0.629932 1.53046e-08 Final line search alpha, max atom move = 1 1.53046e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 75.11 Neigh | 1.9992 | 1.9992 | 1.9992 | 0.0 | 14.64 Comm | 0.43439 | 0.43439 | 0.43439 | 0.0 | 3.18 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 0.01 Other | | 0.9635 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22468 ave 22468 max 22468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22468 Ave neighs/atom = 193.69 Neighbor list builds = 496 Dangerous builds = 390 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975784 -185.2606 -185.2606 -37.805483 36.660171 16.824308 -166.90093 -185.2606 0 1975800 -185.26334 -185.26334 0.39862036 2.9608534 -0.56082598 -1.2041663 -185.26334 0 1975900 -185.26396 -185.26396 -2.2256417 1.5379935 3.1908695 -11.405788 -185.26396 0 1976000 -185.26406 -185.26406 1.9156795 3.8548096 3.6479241 -1.7556952 -185.26406 0 1976100 -185.26412 -185.26412 1.3505116 2.7994111 3.0956457 -1.843522 -185.26412 0 1976200 -185.26413 -185.26413 -0.017978116 -0.046068689 0.033975908 -0.041841566 -185.26413 0 1976300 -185.26413 -185.26413 -0.30204063 -0.14620842 -0.30027547 -0.459638 -185.26413 0 1976400 -185.26413 -185.26413 -0.11086083 -0.04114838 -0.15753378 -0.13390033 -185.26413 0 1976500 -185.26414 -185.26414 0.001037479 0.0060492311 0.0043468714 -0.0072836656 -185.26414 0 1976600 -185.26414 -185.26414 0.0033761174 0.021100279 0.0025350495 -0.013506976 -185.26414 0 1976700 -185.26414 -185.26414 0.0028213811 0.0013714665 0.0030889027 0.0040037742 -185.26414 0 1976800 -185.26414 -185.26414 0.0014259757 0.00066832036 0.0026109947 0.00099861206 -185.26414 0 1976892 -185.26414 -185.26414 -8.7313896e-08 -7.6777322e-07 -8.5517983e-07 1.3610114e-06 -185.26414 0 Loop time of 16.6072 on 1 procs for 1108 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.260602989 -185.264135569 -185.264135569 Force two-norm initial, final = 0.725264 1.24505e-07 Force max component initial, final = 0.696907 2.98279e-08 Final line search alpha, max atom move = 0.5 1.49139e-08 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.839 | 12.839 | 12.839 | 0.0 | 77.31 Neigh | 2.1922 | 2.1922 | 2.1922 | 0.0 | 13.20 Comm | 0.59218 | 0.59218 | 0.59218 | 0.0 | 3.57 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.039111 | 0.039111 | 0.039111 | 0.0 | 0.24 Other | | 0.9447 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 Neighbor list builds = 564 Dangerous builds = 486 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976892 -185.34026 -185.34026 -34.520028 29.642209 15.622449 -148.82474 -185.34026 0 1976900 -185.34253 -185.34253 20.033704 -19.085977 -17.83045 97.01754 -185.34253 0 1977000 -185.34361 -185.34361 0.18992754 0.96896357 0.45550525 -0.85468621 -185.34361 0 1977100 -185.34364 -185.34364 0.076065997 -0.079192257 -0.049303018 0.35669327 -185.34364 0 1977200 -185.34364 -185.34364 0.0055291125 -0.01212748 -0.020387348 0.049102165 -185.34364 0 1977300 -185.34364 -185.34364 -0.0079437697 -0.020524909 -0.00068592617 -0.0026204737 -185.34364 0 1977400 -185.34364 -185.34364 -0.0016951245 -0.00015622599 -0.0002714462 -0.0046577013 -185.34364 0 1977500 -185.34364 -185.34364 -0.00019730046 -8.6681536e-05 -0.00037593459 -0.00012928524 -185.34364 0 1977600 -185.34364 -185.34364 5.447941e-08 -1.4456977e-06 -1.6661369e-06 3.2752729e-06 -185.34364 0 1977655 -185.34364 -185.34364 -5.2797409e-08 -8.6719213e-08 -1.0316549e-07 3.1492472e-08 -185.34364 0 Loop time of 10.6329 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.340263822 -185.343643176 -185.343643176 Force two-norm initial, final = 0.646271 1.16587e-08 Force max component initial, final = 0.621188 2.22834e-09 Final line search alpha, max atom move = 1 2.22834e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7813 | 8.7813 | 8.7813 | 0.0 | 82.59 Neigh | 0.94781 | 0.94781 | 0.94781 | 0.0 | 8.91 Comm | 0.25363 | 0.25363 | 0.25363 | 0.0 | 2.39 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.01 Other | | 0.6482 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 193.759 Neighbor list builds = 225 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 : 1977655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977655 -185.41879 -185.41879 -34.140978 14.493913 20.481962 -137.39881 -185.41879 0 1977700 -185.42167 -185.42167 1.392257 -0.55986313 -1.803027 6.5396612 -185.42167 0 1977800 -185.42181 -185.42181 1.6839489 -0.98709866 -0.28130302 6.3202483 -185.42181 0 1977900 -185.42189 -185.42189 1.2458864 0.15556904 -0.67425919 4.2563492 -185.42189 0 1978000 -185.4219 -185.4219 0.68537846 0.40185974 0.3801796 1.274096 -185.4219 0 1978100 -185.4219 -185.4219 -0.047241606 -0.096483267 0.20562407 -0.25086562 -185.4219 0 1978200 -185.4219 -185.4219 -0.057104061 -0.10908949 -0.041138066 -0.021084628 -185.4219 0 1978300 -185.4219 -185.4219 -0.0075460681 -0.048789463 0.01195416 0.014197099 -185.4219 0 1978400 -185.4219 -185.4219 0.00076048168 -0.00042301194 0.0022405352 0.00046392174 -185.4219 0 1978424 -185.4219 -185.4219 -0.00078881938 0.0015407103 -0.0023330914 -0.0015740771 -185.4219 0 Loop time of 12.1117 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.41878639 -185.42189756 -185.42189756 Force two-norm initial, final = 0.592657 2.1477e-05 Force max component initial, final = 0.573297 9.73119e-06 Final line search alpha, max atom move = 1 9.73119e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8312 | 8.8312 | 8.8312 | 0.0 | 72.91 Neigh | 2.2898 | 2.2898 | 2.2898 | 0.0 | 18.91 Comm | 0.33029 | 0.33029 | 0.33029 | 0.0 | 2.73 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.01 Other | | 0.6585 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 505 Dangerous builds = 449 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978424 -185.49174 -185.49174 -24.012221 18.10593 33.12273 -123.26532 -185.49174 0 1978500 -185.4942 -185.4942 -3.758485 -3.5396556 -4.8754359 -2.8603635 -185.4942 0 1978600 -185.49428 -185.49428 -2.9400917 -1.8160888 -1.809506 -5.1946802 -185.49428 0 1978700 -185.49433 -185.49433 -2.2180865 -1.6246709 -1.2865632 -3.7430253 -185.49433 0 1978800 -185.49433 -185.49433 -0.062687525 -0.32695011 -0.13181119 0.27069872 -185.49433 0 1978900 -185.49433 -185.49433 0.49139579 0.64847947 0.7556024 0.070105513 -185.49433 0 1979000 -185.49433 -185.49433 0.0088614397 -0.015118382 -0.013263959 0.05496666 -185.49433 0 1979100 -185.49433 -185.49433 -0.0017335763 -0.0017763228 -0.0023804542 -0.0010439519 -185.49433 0 1979200 -185.49433 -185.49433 -5.5248761e-06 1.9199805e-05 2.8218185e-05 -6.3992618e-05 -185.49433 0 1979242 -185.49433 -185.49433 2.9796601e-08 1.9207307e-07 2.3245497e-07 -3.3513823e-07 -185.49433 0 Loop time of 12.3675 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 = linesearch alpha is zero Energy initial, next-to-last, final = -185.491736525 -185.494333043 -185.494333043 Force two-norm initial, final = 0.546555 5.89899e-09 Force max component initial, final = 0.514154 1.39828e-09 Final line search alpha, max atom move = 0.5 6.99138e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3202 | 9.3202 | 9.3202 | 0.0 | 75.36 Neigh | 1.9707 | 1.9707 | 1.9707 | 0.0 | 15.93 Comm | 0.3771 | 0.3771 | 0.3771 | 0.0 | 3.05 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.022046 | 0.022046 | 0.022046 | 0.0 | 0.18 Other | | 0.6772 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 193.828 Neighbor list builds = 447 Dangerous builds = 366 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979242 -185.55474 -185.55474 -20.539867 4.1576128 39.436224 -105.21344 -185.55474 0 1979300 -185.55661 -185.55661 -1.0609192 5.5197405 -3.1251308 -5.5773673 -185.55661 0 1979400 -185.55669 -185.55669 0.64444154 0.7871965 0.76595493 0.38017319 -185.55669 0 1979500 -185.5567 -185.5567 -0.33845583 -0.64445873 -0.27915409 -0.091754674 -185.5567 0 1979600 -185.5567 -185.5567 0.00018889202 0.0064910309 -0.0088956867 0.0029713319 -185.5567 0 1979700 -185.5567 -185.5567 0.00015042786 3.9598354e-05 0.00020369114 0.00020799409 -185.5567 0 1979800 -185.5567 -185.5567 1.3319843e-06 6.4491988e-07 4.1601157e-06 -8.0908264e-07 -185.5567 0 1979900 -185.5567 -185.5567 1.2916415e-07 9.6162013e-08 5.5289953e-07 -2.6156908e-07 -185.5567 0 1979928 -185.5567 -185.5567 2.9482542e-07 -1.1400419e-07 2.0226892e-07 7.9621154e-07 -185.5567 0 Loop time of 9.14595 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 = -185.554741225 -185.556695442 -185.556695442 Force two-norm initial, final = 0.476445 3.56598e-09 Force max component initial, final = 0.438755 3.32114e-09 Final line search alpha, max atom move = 1 3.32114e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5179 | 7.5179 | 7.5179 | 0.0 | 82.20 Neigh | 0.39641 | 0.39641 | 0.39641 | 0.0 | 4.33 Comm | 0.32024 | 0.32024 | 0.32024 | 0.0 | 3.50 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.02 Other | | 0.9096 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 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 : 1979928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979928 -185.60451 -185.60451 -16.085602 -11.4215 45.498522 -82.333827 -185.60451 0 1980000 -185.6057 -185.6057 1.1483326 1.7253619 2.4736766 -0.75404078 -185.6057 0 1980100 -185.60574 -185.60574 -0.88289132 -0.10127247 -0.10948277 -2.4379187 -185.60574 0 1980200 -185.60574 -185.60574 -0.76700156 -0.16453447 -0.030631274 -2.1058389 -185.60574 0 1980300 -185.60575 -185.60575 0.3088815 0.22304897 0.39140967 0.31218586 -185.60575 0 1980400 -185.60575 -185.60575 0.12408193 0.21012216 0.18027702 -0.018153399 -185.60575 0 1980500 -185.60575 -185.60575 -0.0098270834 -0.0016885801 -0.0049014247 -0.022891245 -185.60575 0 1980600 -185.60575 -185.60575 -0.010451276 -0.023062677 -0.018193876 0.0099027243 -185.60575 0 1980700 -185.60575 -185.60575 0.001150204 -0.00075017975 0.0024428845 0.0017579074 -185.60575 0 1980788 -185.60575 -185.60575 -0.0017030672 -0.0033537439 -0.0010298419 -0.00072561595 -185.60575 0 Loop time of 12.3387 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 = -185.604505203 -185.605748452 -185.605748452 Force two-norm initial, final = 0.400723 1.53486e-05 Force max component initial, final = 0.343278 1.39815e-05 Final line search alpha, max atom move = 1 1.39815e-05 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7245 | 9.7245 | 9.7245 | 0.0 | 78.81 Neigh | 1.563 | 1.563 | 1.563 | 0.0 | 12.67 Comm | 0.45311 | 0.45311 | 0.45311 | 0.0 | 3.67 Output | 0.020751 | 0.020751 | 0.020751 | 0.0 | 0.17 Modify | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.01 Other | | 0.5756 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 Neighbor list builds = 342 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980788 -185.63878 -185.63878 -10.978415 -27.151784 50.698837 -56.482298 -185.63878 0 1980800 -185.6392 -185.6392 -2.5073439 3.8121856 -25.143031 13.808814 -185.6392 0 1980900 -185.6394 -185.6394 -2.7052044 -1.3653386 -2.2199744 -4.5303002 -185.6394 0 1981000 -185.63941 -185.63941 0.41571548 1.0617764 0.21303876 -0.027668707 -185.63941 0 1981100 -185.63941 -185.63941 0.0064540632 -0.0097255787 0.0019469229 0.027140845 -185.63941 0 1981200 -185.63941 -185.63941 -0.0028099379 -0.0027120941 -0.0050768455 -0.0006408741 -185.63941 0 1981300 -185.63941 -185.63941 -0.00065877826 -0.0019922785 -0.0011561392 0.001172083 -185.63941 0 1981400 -185.63941 -185.63941 -5.6052977e-05 -0.00028784578 0.00025087421 -0.00013118737 -185.63941 0 1981500 -185.63941 -185.63941 -5.4111701e-07 -9.5953483e-05 9.5812327e-05 -1.4821942e-06 -185.63941 0 1981600 -185.63941 -185.63941 4.3697333e-06 2.6750688e-06 -5.4703197e-06 1.5904451e-05 -185.63941 0 1981700 -185.63941 -185.63941 1.7247405e-06 3.6785037e-06 -9.2698673e-07 2.4227046e-06 -185.63941 0 1981800 -185.63941 -185.63941 7.7186687e-07 3.235574e-06 4.8014843e-07 -1.4001218e-06 -185.63941 0 1981900 -185.63941 -185.63941 1.041263e-06 1.8346406e-06 1.6191672e-06 -3.3001888e-07 -185.63941 0 1981967 -185.63941 -185.63941 -9.2568102e-08 -1.5868614e-07 -1.4278956e-07 2.3771395e-08 -185.63941 0 Loop time of 15.2375 on 1 procs for 1179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.63877696 -185.639407201 -185.639407201 Force two-norm initial, final = 0.33926 1.07997e-09 Force max component initial, final = 0.23546 6.61562e-10 Final line search alpha, max atom move = 1 6.61562e-10 Iterations, force evaluations = 1179 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.539 | 13.539 | 13.539 | 0.0 | 88.86 Neigh | 0.41453 | 0.41453 | 0.41453 | 0.0 | 2.72 Comm | 0.26709 | 0.26709 | 0.26709 | 0.0 | 1.75 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0024247 | 0.0024247 | 0.0024247 | 0.0 | 0.02 Other | | 1.014 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22524 ave 22524 max 22524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22524 Ave neighs/atom = 194.172 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 : 1981967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981967 -185.65693 -185.65693 -5.6736462 -41.32515 54.395043 -30.090831 -185.65693 0 1982000 -185.65715 -185.65715 0.21833393 0.18405287 0.37147585 0.099473067 -185.65715 0 1982100 -185.65716 -185.65716 -0.19829097 0.011808018 -0.16728122 -0.4393997 -185.65716 0 1982200 -185.65716 -185.65716 -0.14335759 -0.0013356613 -0.39306681 -0.035670285 -185.65716 0 1982300 -185.65716 -185.65716 0.02911059 0.022774094 0.022876823 0.041680853 -185.65716 0 1982400 -185.65716 -185.65716 -0.0035774749 -0.011047271 0.0022630985 -0.001948252 -185.65716 0 1982500 -185.65716 -185.65716 -3.8740168e-05 -2.6420989e-05 -5.4934068e-06 -8.430611e-05 -185.65716 0 1982521 -185.65716 -185.65716 7.4284424e-05 -0.00072366129 -0.00040653287 0.0013530474 -185.65716 0 Loop time of 7.18383 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.656925476 -185.657163904 -185.657163904 Force two-norm initial, final = 0.312209 6.79826e-06 Force max component initial, final = 0.226737 5.64045e-06 Final line search alpha, max atom move = 1 5.64045e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2599 | 6.2599 | 6.2599 | 0.0 | 87.14 Neigh | 0.16595 | 0.16595 | 0.16595 | 0.0 | 2.31 Comm | 0.26807 | 0.26807 | 0.26807 | 0.0 | 3.73 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.021496 | 0.021496 | 0.021496 | 0.0 | 0.30 Other | | 0.4682 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22508 ave 22508 max 22508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22508 Ave neighs/atom = 194.034 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982521 -185.66092 -185.66092 2.8454423 -56.920784 67.791724 -2.3346127 -185.66092 0 1982600 -185.66104 -185.66104 -0.49895967 -0.42293731 -0.7664711 -0.30747062 -185.66104 0 1982700 -185.66104 -185.66104 0.013310771 0.089715127 0.034437769 -0.084220583 -185.66104 0 1982800 -185.66104 -185.66104 -0.0071519257 -0.030490372 -0.0073206601 0.016355255 -185.66104 0 1982900 -185.66104 -185.66104 0.006137612 0.026504628 0.021382725 -0.029474517 -185.66104 0 1983000 -185.66104 -185.66104 0.00011874059 0.00076362313 -0.001051634 0.00064423267 -185.66104 0 1983100 -185.66104 -185.66104 -0.00023927412 -0.00025670237 -0.00040235758 -5.8762416e-05 -185.66104 0 1983149 -185.66104 -185.66104 1.2871274e-05 -0.00040909424 0.00074016021 -0.00029245215 -185.66104 0 Loop time of 7.94093 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 = -185.660915406 -185.661036819 -185.661036819 Force two-norm initial, final = 0.369168 3.87554e-06 Force max component initial, final = 0.282566 3.08387e-06 Final line search alpha, max atom move = 1 3.08387e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.052 | 7.052 | 7.052 | 0.0 | 88.81 Neigh | 0.13431 | 0.13431 | 0.13431 | 0.0 | 1.69 Comm | 0.22485 | 0.22485 | 0.22485 | 0.0 | 2.83 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.02 Other | | 0.5282 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 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 : 1983149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983149 -185.65354 -185.65354 6.4452474 -64.215366 66.559492 16.991617 -185.65354 0 1983200 -185.6537 -185.6537 -0.6827858 -0.81290174 0.18837713 -1.4238328 -185.6537 0 1983300 -185.6537 -185.6537 -0.10006007 -0.1208595 -0.042257086 -0.13706361 -185.6537 0 1983400 -185.6537 -185.6537 -0.0039819957 -0.0043105711 -0.0049318189 -0.0027035971 -185.6537 0 1983500 -185.6537 -185.6537 2.0902695e-05 3.5417919e-05 -2.0309547e-05 4.7599714e-05 -185.6537 0 1983517 -185.6537 -185.6537 -1.8973204e-07 6.57448e-05 -3.7975568e-05 -2.8338428e-05 -185.6537 0 Loop time of 4.81929 on 1 procs for 368 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.653542834 -185.653699947 -185.653699947 Force two-norm initial, final = 0.392147 5.46795e-07 Force max component initial, final = 0.277436 2.74171e-07 Final line search alpha, max atom move = 1 2.74171e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0958 | 4.0958 | 4.0958 | 0.0 | 84.99 Neigh | 0.27977 | 0.27977 | 0.27977 | 0.0 | 5.81 Comm | 0.095403 | 0.095403 | 0.095403 | 0.0 | 1.98 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.021094 | 0.021094 | 0.021094 | 0.0 | 0.44 Other | | 0.3271 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22516 ave 22516 max 22516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22516 Ave neighs/atom = 194.103 Neighbor list builds = 52 Dangerous builds = 36 All done Total wall time: 7:31:46 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.12623 6.12623 6.12623 Created orthogonal box = (0 0 0) to (7.50307 4.3319 205.145) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.0041 8.6638 10.6109 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 = 14.2649 ghost atom cutoff = 14.2649 binsize = 7.13245, bins = 2 1 29 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -185.046 -185.046 197.90973 -250.94324 -250.94324 1095.6157 -185.046 0 100 -185.2621 -185.2621 31.965365 47.603916 47.603916 0.68826407 -185.2621 0 200 -185.27075 -185.27075 15.667973 16.688729 11.038651 19.27654 -185.27075 0 300 -185.27365 -185.27365 13.931087 20.993313 10.516137 10.283811 -185.27365 0 400 -185.27415 -185.27415 -3.208387 -0.93025546 -0.90844557 -7.7864601 -185.27415 0 500 -185.27474 -185.27474 -3.1884527 -1.5284277 -0.27648066 -7.7604497 -185.27474 0 600 -185.49125 -185.49125 -73.519268 -43.09208 44.977397 -222.44312 -185.49125 0 700 -185.59257 -185.59257 -52.846796 -9.2232223 -72.230453 -77.086714 -185.59257 0 800 -185.63533 -185.63533 18.789367 7.2888709 28.217172 20.862058 -185.63533 0 900 -185.64858 -185.64858 -2.0265183 10.089196 0.90456174 -17.073313 -185.64858 0 1000 -185.6563 -185.6563 -7.2975093 -12.792993 -15.548342 6.4488069 -185.6563 0 1100 -185.6578 -185.6578 -13.706381 -21.576347 -17.529055 -2.0137418 -185.6578 0 1200 -185.66061 -185.66061 3.3637271 5.5843803 3.5354223 0.97137854 -185.66061 0 1300 -185.66195 -185.66195 3.7064138 8.0007294 -1.0749977 4.1935097 -185.66195 0 1400 -185.66674 -185.66674 1.487419 -4.411484 4.1107136 4.7630274 -185.66674 0 1500 -185.66798 -185.66798 7.9598986 7.1122324 2.3573538 14.41011 -185.66798 0 1600 -185.66827 -185.66827 1.7288791 -0.29720357 -0.16855366 5.6523946 -185.66827 0 1700 -185.66883 -185.66883 4.1771533 1.828717 -3.7521001 14.454843 -185.66883 0 1800 -185.66914 -185.66914 -1.1340182 -2.4049994 -1.7340151 0.73695978 -185.66914 0 1900 -185.66924 -185.66924 2.8590014 3.3199329 2.6760742 2.5809971 -185.66924 0 2000 -185.66934 -185.66934 0.20529875 0.15600413 0.092747303 0.36714483 -185.66934 0 2100 -185.66942 -185.66942 -1.4938819 -2.7243041 -1.8537516 0.096410091 -185.66942 0 2200 -185.66951 -185.66951 0.59388799 0.5067096 0.62523963 0.64971474 -185.66951 0 2300 -185.66954 -185.66954 -0.38569641 0.70377138 -1.2993571 -0.56150345 -185.66954 0 2400 -185.66956 -185.66956 -0.50783553 -0.88348142 -0.717292 0.077266834 -185.66956 0 2500 -185.66956 -185.66956 -0.074653816 -0.43885793 0.11655477 0.098341712 -185.66956 0 2600 -185.66956 -185.66956 0.064882208 0.11863936 -0.00039290102 0.076400163 -185.66956 0 2700 -185.66956 -185.66956 0.096854429 0.014676503 0.16280419 0.11308259 -185.66956 0 2800 -185.66956 -185.66956 -0.036456697 -0.024629739 -0.072866326 -0.011874024 -185.66956 0 2900 -185.66956 -185.66956 0.028472131 -0.028324745 0.026892821 0.086848316 -185.66956 0 3000 -185.66956 -185.66956 -0.036611223 -0.013200532 0.010192547 -0.10682568 -185.66956 0 3100 -185.66956 -185.66956 0.00016722628 0.0053202981 0.00071959162 -0.0055382108 -185.66956 0 3200 -185.66956 -185.66956 -0.00024269916 -0.00014671657 -0.00046565064 -0.00011573026 -185.66956 0 3300 -185.66956 -185.66956 -0.0092351993 -0.010341878 -0.045495995 0.028132274 -185.66956 0 3400 -185.66956 -185.66956 -0.0011973626 -0.0016051465 -0.00049774339 -0.001489198 -185.66956 0 3432 -185.66956 -185.66956 -2.6501364e-05 -4.5574116e-05 -5.2640007e-05 1.8710032e-05 -185.66956 0 Loop time of 55.3095 on 1 procs for 3432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.046001337 -185.669563124 -185.669563124 Force two-norm initial, final = 4.95707 5.27449e-07 Force max component initial, final = 4.5596 2.20007e-07 Final line search alpha, max atom move = 1 2.20007e-07 Iterations, force evaluations = 3432 6862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.043 | 39.043 | 39.043 | 0.0 | 70.59 Neigh | 11.271 | 11.271 | 11.271 | 0.0 | 20.38 Comm | 2.1485 | 2.1485 | 2.1485 | 0.0 | 3.88 Output | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.846 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 2554 Dangerous builds = 2070 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 : 3432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3432 -185.64016 -185.64016 80.674699 -542.48783 651.86857 132.64335 -185.64016 0 3500 -185.65965 -185.65965 0.28846908 -2.2073969 -2.1941347 5.2669388 -185.65965 0 3600 -185.6606 -185.6606 -2.0347473 -6.5717612 -3.1227891 3.5903084 -185.6606 0 3700 -185.66071 -185.66071 -2.8785738 -5.6334942 -6.0846991 3.0824719 -185.66071 0 3800 -185.66089 -185.66089 1.7753445 1.2963926 1.6108095 2.4188314 -185.66089 0 3900 -185.66096 -185.66096 0.73519226 1.1640797 1.1249082 -0.08341118 -185.66096 0 4000 -185.66102 -185.66102 1.6520052 2.4327438 2.2964352 0.22683661 -185.66102 0 4100 -185.66116 -185.66116 3.4035246 4.589074 4.5191261 1.1023738 -185.66116 0 4200 -185.66119 -185.66119 1.7132348 3.2815965 1.8515477 0.0065601097 -185.66119 0 4300 -185.66121 -185.66121 -0.058537518 0.52431181 -0.23839023 -0.46153414 -185.66121 0 4400 -185.66125 -185.66125 0.68094351 0.7788962 0.7806014 0.48333293 -185.66125 0 4500 -185.66126 -185.66126 0.3502777 -1.1024184 0.34900163 1.8042499 -185.66126 0 4600 -185.66127 -185.66127 0.39834223 0.6262918 0.25126993 0.31746495 -185.66127 0 4700 -185.66128 -185.66128 0.01181682 0.26318981 0.0072594508 -0.2349988 -185.66128 0 4800 -185.66128 -185.66128 0.080799158 -0.35271487 -0.50383181 1.0989442 -185.66128 0 4900 -185.66129 -185.66129 -0.037505483 -0.096452536 -0.02198024 0.0059163279 -185.66129 0 5000 -185.66129 -185.66129 -0.068896434 -0.061081835 -0.18996265 0.044355183 -185.66129 0 5100 -185.66129 -185.66129 0.0018244639 0.014288244 -0.11523013 0.10641528 -185.66129 0 5200 -185.66129 -185.66129 0.3634295 0.68404529 -0.00069231009 0.40693552 -185.66129 0 5300 -185.66129 -185.66129 -0.001669218 0.012109714 -0.021513917 0.0043965486 -185.66129 0 5400 -185.66129 -185.66129 -0.0035948747 0.0065555566 -0.0017471647 -0.015593016 -185.66129 0 5500 -185.66129 -185.66129 0.0031162374 0.0042407579 0.0036768222 0.0014311323 -185.66129 0 5600 -185.66129 -185.66129 0.0006944955 -0.034208654 0.042869927 -0.0065777869 -185.66129 0 5700 -185.66129 -185.66129 -4.1431443e-05 1.389828e-05 -0.00010485749 -3.333512e-05 -185.66129 0 5800 -185.66129 -185.66129 0.00025003389 0.00050529991 -1.3979648e-05 0.00025878142 -185.66129 0 5900 -185.66129 -185.66129 -1.9462064e-05 -0.00013065232 1.0060724e-05 6.2205404e-05 -185.66129 0 5942 -185.66129 -185.66129 9.2937601e-09 2.0420823e-06 2.1311466e-06 -4.1453476e-06 -185.66129 0 Loop time of 39.3409 on 1 procs for 2510 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.640164571 -185.661289991 -185.661289991 Force two-norm initial, final = 3.57672 1.3229e-07 Force max component initial, final = 2.71545 3.2783e-08 Final line search alpha, max atom move = 0.5 1.63915e-08 Iterations, force evaluations = 2510 5020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.873 | 29.873 | 29.873 | 0.0 | 75.93 Neigh | 5.6441 | 5.6441 | 5.6441 | 0.0 | 14.35 Comm | 1.3395 | 1.3395 | 1.3395 | 0.0 | 3.40 Output | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.483 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 1310 Dangerous builds = 1108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5942 -185.66112 -185.66112 0.058705347 -9.1788277 9.069534 0.28540975 -185.66112 0 6000 -185.66112 -185.66112 -0.0035576513 0.0081541489 -0.048618694 0.029791591 -185.66112 0 6100 -185.66112 -185.66112 -0.00023985817 -0.00066811293 0.0019857365 -0.0020371981 -185.66112 0 6200 -185.66112 -185.66112 -5.279681e-06 -2.4876314e-05 7.4620291e-05 -6.5583021e-05 -185.66112 0 6248 -185.66112 -185.66112 -4.235662e-05 -6.3011184e-05 -2.3225608e-05 -4.0833069e-05 -185.66112 0 Loop time of 3.80057 on 1 procs for 306 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.661118364 -185.661120762 -185.661120762 Force two-norm initial, final = 0.0538052 3.33097e-07 Force max component initial, final = 0.0382596 2.62661e-07 Final line search alpha, max atom move = 1 2.62661e-07 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5075 | 3.5075 | 3.5075 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056037 | 0.056037 | 0.056037 | 0.0 | 1.47 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.02 Other | | 0.2363 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 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 : 6248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6248 -185.66062 -185.66062 0.17222615 -9.3598762 9.0474602 0.82909448 -185.66062 0 6300 -185.66062 -185.66062 -0.077168145 -0.056649795 -0.11754238 -0.057312263 -185.66062 0 6400 -185.66062 -185.66062 -0.0068966787 -0.005767842 -0.0050965401 -0.0098256542 -185.66062 0 6500 -185.66062 -185.66062 -8.284168e-05 0.00011397149 0.0001487058 -0.00051120233 -185.66062 0 6600 -185.66062 -185.66062 -4.5275624e-05 -3.0255089e-05 -3.9603479e-05 -6.5968304e-05 -185.66062 0 6642 -185.66062 -185.66062 -2.5720772e-05 -7.5234178e-05 -2.8041833e-05 2.6113695e-05 -185.66062 0 Loop time of 4.91189 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.660619311 -185.660621841 -185.660621841 Force two-norm initial, final = 0.0543805 3.58197e-07 Force max component initial, final = 0.0390142 3.13614e-07 Final line search alpha, max atom move = 1 3.13614e-07 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3856 | 4.3856 | 4.3856 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16225 | 0.16225 | 0.16225 | 0.0 | 3.30 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.021231 | 0.021231 | 0.021231 | 0.0 | 0.43 Other | | 0.3426 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 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 : 6642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6642 -185.65984 -185.65984 -3.8025946 -17.689195 9.0154024 -2.7339912 -185.65984 0 6700 -185.65984 -185.65984 0.080406644 0.073079763 -0.014369291 0.18250946 -185.65984 0 6800 -185.65984 -185.65984 0.12379588 0.20210957 0.068157822 0.10112025 -185.65984 0 6900 -185.65984 -185.65984 -0.043697464 -0.026970749 -0.096179983 -0.0079416617 -185.65984 0 7000 -185.65984 -185.65984 -0.0012122091 -0.0012322479 -0.0014858541 -0.00091852515 -185.65984 0 7100 -185.65984 -185.65984 -8.2487653e-06 1.2159537e-05 4.2943117e-06 -4.1200145e-05 -185.65984 0 7200 -185.65984 -185.65984 -4.2323008e-07 -6.1727114e-07 -4.4667422e-07 -2.0574486e-07 -185.65984 0 7300 -185.65984 -185.65984 -5.5676082e-10 -1.4600329e-09 -5.3876771e-10 3.2851818e-10 -185.65984 0 7400 -185.65984 -185.65984 -1.9290914e-09 -1.5946855e-09 -1.6873087e-09 -2.5052802e-09 -185.65984 0 7480 -185.65984 -185.65984 7.8549216e-10 1.0138546e-09 -1.1643551e-09 2.506977e-09 -185.65984 0 Loop time of 10.5276 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.659837013 -185.659844639 -185.659844639 Force two-norm initial, final = 0.0835609 1.24329e-11 Force max component initial, final = 0.073733 1.04494e-11 Final line search alpha, max atom move = 1 1.04494e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6854 | 9.6854 | 9.6854 | 0.0 | 92.00 Neigh | 0.0030401 | 0.0030401 | 0.0030401 | 0.0 | 0.03 Comm | 0.20529 | 0.20529 | 0.20529 | 0.0 | 1.95 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 0.02 Other | | 0.6318 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 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 : 7480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7480 -185.65883 -185.65883 8.4466522 -5.6882922 21.155113 9.8731355 -185.65883 0 7500 -185.65884 -185.65884 -1.0343359 -4.6262539 -0.097422825 1.620669 -185.65884 0 7600 -185.65884 -185.65884 -0.13496318 -0.5618807 -0.30567205 0.4626632 -185.65884 0 7700 -185.65885 -185.65885 -0.22910767 -0.27875221 -0.32636345 -0.082207345 -185.65885 0 7800 -185.65885 -185.65885 0.11471306 0.14001729 0.11921758 0.084904314 -185.65885 0 7900 -185.65885 -185.65885 0.086743133 0.23715891 0.087708987 -0.064638499 -185.65885 0 8000 -185.65885 -185.65885 0.019188782 0.036796988 0.018622253 0.0021471038 -185.65885 0 8066 -185.65885 -185.65885 -0.00035724227 -0.00045569243 -0.00056368819 -5.2346192e-05 -185.65885 0 Loop time of 7.3872 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 = -185.658828156 -185.658846141 -185.658846141 Force two-norm initial, final = 0.100238 3.24834e-06 Force max component initial, final = 0.088177 2.34943e-06 Final line search alpha, max atom move = 1 2.34943e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6546 | 6.6546 | 6.6546 | 0.0 | 90.08 Neigh | 0.069011 | 0.069011 | 0.069011 | 0.0 | 0.93 Comm | 0.11144 | 0.11144 | 0.11144 | 0.0 | 1.51 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.02163 | 0.02163 | 0.02163 | 0.0 | 0.29 Other | | 0.5303 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 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 : 8066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8066 -185.65761 -185.65761 0.37472069 -9.8575942 8.8083846 2.1733717 -185.65761 0 8100 -185.65762 -185.65762 -0.0019764423 0.0061790871 -0.014000737 0.0018923232 -185.65762 0 8200 -185.65762 -185.65762 -0.0013377143 -0.0079235917 0.012754667 -0.0088442179 -185.65762 0 8300 -185.65762 -185.65762 -0.00088319409 0.00026215487 -0.0019312366 -0.00098050052 -185.65762 0 8400 -185.65762 -185.65762 -1.7196348e-05 -1.8814078e-05 -1.7630554e-05 -1.5144411e-05 -185.65762 0 8475 -185.65762 -185.65762 -1.3010357e-07 -1.298738e-07 -1.3128823e-07 -1.2914867e-07 -185.65762 0 Loop time of 5.1195 on 1 procs for 409 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.657614853 -185.65761818 -185.65761818 Force two-norm initial, final = 0.055879 1.86959e-09 Force max component initial, final = 0.0410905 5.47234e-10 Final line search alpha, max atom move = 0.5 2.73617e-10 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6734 | 4.6734 | 4.6734 | 0.0 | 91.29 Neigh | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.03 Comm | 0.14301 | 0.14301 | 0.14301 | 0.0 | 2.79 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.021239 | 0.021239 | 0.021239 | 0.0 | 0.41 Other | | 0.2801 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 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 : 8475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8475 -185.65612 -185.65612 0.46981756 -9.9579221 8.7483775 2.6189974 -185.65612 0 8500 -185.65612 -185.65612 0.012274857 -0.022381834 0.019353817 0.039852589 -185.65612 0 8600 -185.65612 -185.65612 -0.0044602373 -0.0036615798 -0.015381114 0.0056619815 -185.65612 0 8700 -185.65612 -185.65612 0.0009784691 -0.0085656515 0.0017323336 0.0097687252 -185.65612 0 8800 -185.65612 -185.65612 -0.0031395841 0.0017573216 -0.018244439 0.007068365 -185.65612 0 8900 -185.65612 -185.65612 -0.00028727812 7.4382574e-05 -0.00058045186 -0.00035576509 -185.65612 0 9000 -185.65612 -185.65612 -0.00030752601 -0.00081672599 0.00032566957 -0.00043152162 -185.65612 0 9100 -185.65612 -185.65612 -1.6262368e-06 1.3599053e-05 -1.3320286e-05 -5.1574776e-06 -185.65612 0 9200 -185.65612 -185.65612 8.1273925e-07 -1.3135579e-08 1.1627729e-06 1.2885804e-06 -185.65612 0 9212 -185.65612 -185.65612 -8.7064835e-08 -5.2322878e-07 5.2272436e-07 -2.6069008e-07 -185.65612 0 Loop time of 9.21525 on 1 procs for 737 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 = -185.656115379 -185.656119083 -185.656119083 Force two-norm initial, final = 0.0563669 3.28256e-09 Force max component initial, final = 0.0415088 2.18119e-09 Final line search alpha, max atom move = 1 2.18119e-09 Iterations, force evaluations = 737 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5281 | 8.5281 | 8.5281 | 0.0 | 92.54 Neigh | 0.0030298 | 0.0030298 | 0.0030298 | 0.0 | 0.03 Comm | 0.22427 | 0.22427 | 0.22427 | 0.0 | 2.43 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0015376 | 0.0015376 | 0.0015376 | 0.0 | 0.02 Other | | 0.458 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22501 ave 22501 max 22501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22501 Ave neighs/atom = 193.974 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 : 9212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9212 -185.65436 -185.65436 0.55968308 -10.038106 8.6782769 3.0388786 -185.65436 0 9300 -185.65436 -185.65436 0.0068774248 0.014727834 0.050734949 -0.044830509 -185.65436 0 9400 -185.65436 -185.65436 0.011668987 0.0029927378 -0.0076407919 0.039655016 -185.65436 0 9499 -185.65436 -185.65436 0.00022216266 0.00039453613 0.00010512289 0.00016682896 -185.65436 0 Loop time of 3.61702 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.654360028 -185.65436414 -185.65436414 Force two-norm initial, final = 0.0568042 1.87653e-06 Force max component initial, final = 0.0418432 1.64471e-06 Final line search alpha, max atom move = 1 1.64471e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1573 | 3.1573 | 3.1573 | 0.0 | 87.29 Neigh | 0.03976 | 0.03976 | 0.03976 | 0.0 | 1.10 Comm | 0.091935 | 0.091935 | 0.091935 | 0.0 | 2.54 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.02 Other | | 0.3274 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22501 ave 22501 max 22501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22501 Ave neighs/atom = 193.974 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 : 9499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9499 -185.65236 -185.65236 0.64480229 -10.097342 8.5989185 3.4328304 -185.65236 0 9500 -185.65237 -185.65237 -0.97154762 0.37087001 -0.96843049 -2.3170824 -185.65237 0 9600 -185.65237 -185.65237 0.046196163 0.059678139 0.017937057 0.060973293 -185.65237 0 9700 -185.65237 -185.65237 0.0060290418 0.011391114 0.0071151587 -0.00041914685 -185.65237 0 9800 -185.65237 -185.65237 0.011745776 0.023225742 0.011772351 0.0002392357 -185.65237 0 9900 -185.65237 -185.65237 -0.00076477134 -0.0024058698 0.00090030687 -0.00078875104 -185.65237 0 9901 -185.65237 -185.65237 -0.0048154671 -0.000208314 -0.0071528338 -0.0070852535 -185.65237 0 Loop time of 5.03788 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 = -185.652364367 -185.652368907 -185.652368907 Force two-norm initial, final = 0.0571805 4.20639e-05 Force max component initial, final = 0.0420903 2.98148e-05 Final line search alpha, max atom move = 1 2.98148e-05 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5066 | 4.5066 | 4.5066 | 0.0 | 89.45 Neigh | 0.0030749 | 0.0030749 | 0.0030749 | 0.0 | 0.06 Comm | 0.12218 | 0.12218 | 0.12218 | 0.0 | 2.43 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.02 Other | | 0.405 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 9901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9901 -185.65014 -185.65014 0.71961838 -10.137123 8.5030205 3.7929575 -185.65014 0 10000 -185.65015 -185.65015 -0.0015553407 0.024587955 -0.012884535 -0.016369442 -185.65015 0 10100 -185.65015 -185.65015 -1.5036129e-05 -4.1749283e-05 -3.0930834e-05 2.7571729e-05 -185.65015 0 10200 -185.65015 -185.65015 -2.4120191e-05 -1.76421e-05 2.0305703e-05 -7.5024178e-05 -185.65015 0 10216 -185.65015 -185.65015 -2.3507739e-06 -8.4102265e-06 -4.909293e-06 6.2671977e-06 -185.65015 0 Loop time of 3.94187 on 1 procs for 315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.650144161 -185.650149133 -185.650149133 Force two-norm initial, final = 0.0574636 5.58543e-08 Force max component initial, final = 0.0422564 3.50603e-08 Final line search alpha, max atom move = 1 3.50603e-08 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5007 | 3.5007 | 3.5007 | 0.0 | 88.81 Neigh | 0.003078 | 0.003078 | 0.003078 | 0.0 | 0.08 Comm | 0.11378 | 0.11378 | 0.11378 | 0.0 | 2.89 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.00 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.02 Other | | 0.3236 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 10216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10216 -185.64772 -185.64772 0.7991922 -10.155843 8.412586 4.1408341 -185.64772 0 10300 -185.64772 -185.64772 -0.01001737 0.020518882 -0.027450785 -0.023120207 -185.64772 0 10400 -185.64772 -185.64772 0.0092561022 0.0044183141 0.012523397 0.010826596 -185.64772 0 10500 -185.64772 -185.64772 0.00016818758 -0.0032592708 0.0024700601 0.0012937734 -185.64772 0 10600 -185.64772 -185.64772 -6.3784871e-05 8.6100725e-05 -0.00017760441 -9.9850932e-05 -185.64772 0 10700 -185.64772 -185.64772 -3.5662294e-06 -3.3913365e-06 -1.8688925e-05 1.1381573e-05 -185.64772 0 10800 -185.64772 -185.64772 3.4575632e-07 4.1853663e-07 -1.7919541e-07 7.9792774e-07 -185.64772 0 10900 -185.64772 -185.64772 1.5924571e-07 2.1259921e-07 1.5761283e-07 1.0752508e-07 -185.64772 0 10972 -185.64772 -185.64772 1.4346343e-08 1.3172286e-08 1.2895053e-08 1.6971689e-08 -185.64772 0 Loop time of 9.48902 on 1 procs for 756 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.647715291 -185.647720703 -185.647720703 Force two-norm initial, final = 0.057722 1.35508e-10 Force max component initial, final = 0.0423347 7.07458e-11 Final line search alpha, max atom move = 1 7.07458e-11 Iterations, force evaluations = 756 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6176 | 8.6176 | 8.6176 | 0.0 | 90.82 Neigh | 0.026683 | 0.026683 | 0.026683 | 0.0 | 0.28 Comm | 0.14023 | 0.14023 | 0.14023 | 0.0 | 1.48 Output | 0.020617 | 0.020617 | 0.020617 | 0.0 | 0.22 Modify | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.02 Other | | 0.6824 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 10972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10972 -185.64509 -185.64509 0.86882338 -10.154677 8.306263 4.4548843 -185.64509 0 11000 -185.6451 -185.6451 -0.66320389 0.26833244 -1.0078648 -1.2500793 -185.6451 0 11100 -185.6451 -185.6451 0.021881057 0.027945273 0.0069307492 0.030767149 -185.6451 0 11200 -185.6451 -185.6451 0.020237039 0.01736283 0.052621184 -0.0092728976 -185.6451 0 11242 -185.6451 -185.6451 0.00053825552 0.0031203562 -0.0047074595 0.0032018699 -185.6451 0 Loop time of 3.42541 on 1 procs for 270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.645093733 -185.645099568 -185.645099568 Force two-norm initial, final = 0.0578724 2.82056e-05 Force max component initial, final = 0.0423301 1.96223e-05 Final line search alpha, max atom move = 1 1.96223e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0101 | 3.0101 | 3.0101 | 0.0 | 87.87 Neigh | 0.026551 | 0.026551 | 0.026551 | 0.0 | 0.78 Comm | 0.071079 | 0.071079 | 0.071079 | 0.0 | 2.08 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.02 Other | | 0.317 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 11242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11242 -185.6423 -185.6423 0.93384609 -10.130631 8.1867619 4.7454072 -185.6423 0 11300 -185.6423 -185.6423 -0.04678431 -0.14740273 0.24999788 -0.24294807 -185.6423 0 11400 -185.6423 -185.6423 -0.01050205 -0.013578769 0.033276869 -0.05120425 -185.6423 0 11500 -185.6423 -185.6423 -0.010771582 0.013861154 -0.035932912 -0.010242988 -185.6423 0 11600 -185.6423 -185.6423 -0.00012023143 -0.0010726131 0.00093663043 -0.00022471164 -185.6423 0 11700 -185.6423 -185.6423 -0.00025313187 0.0008043361 3.9742873e-05 -0.0016034746 -185.6423 0 11800 -185.6423 -185.6423 -0.0001009911 0.0010808882 -0.00019489742 -0.0011889641 -185.6423 0 11843 -185.6423 -185.6423 0.00044449459 0.0012783367 0.00067125826 -0.00061611123 -185.6423 0 Loop time of 7.56892 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.642295447 -185.642301696 -185.642301696 Force two-norm initial, final = 0.0579193 6.65415e-06 Force max component initial, final = 0.0422302 5.32921e-06 Final line search alpha, max atom move = 1 5.32921e-06 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.853 | 6.853 | 6.853 | 0.0 | 90.54 Neigh | 0.024992 | 0.024992 | 0.024992 | 0.0 | 0.33 Comm | 0.21424 | 0.21424 | 0.21424 | 0.0 | 2.83 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.02 Other | | 0.4753 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 11843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11843 -185.63934 -185.63934 0.99308613 -10.091979 8.0690429 5.0021945 -185.63934 0 11900 -185.63934 -185.63934 0.012271248 0.058299962 -0.21620087 0.19471465 -185.63934 0 12000 -185.63934 -185.63934 0.01730692 0.028616489 0.0070577205 0.016246552 -185.63934 0 12100 -185.63934 -185.63934 -0.0042055424 -0.0048756327 9.8512754e-05 -0.0078395072 -185.63934 0 12200 -185.63934 -185.63934 -2.8148282e-05 6.822295e-05 0.00016878319 -0.00032145099 -185.63934 0 12300 -185.63934 -185.63934 -1.0160761e-07 3.8795717e-06 3.6862206e-06 -7.8706151e-06 -185.63934 0 12400 -185.63934 -185.63934 4.6505965e-08 8.4590038e-07 -5.6077279e-07 -1.456097e-07 -185.63934 0 12428 -185.63934 -185.63934 -1.3140676e-06 -1.6988433e-06 -4.6492948e-07 -1.7784299e-06 -185.63934 0 Loop time of 7.37088 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.639336392 -185.639343008 -185.639343008 Force two-norm initial, final = 0.0579049 1.08173e-08 Force max component initial, final = 0.0420694 7.41346e-09 Final line search alpha, max atom move = 1 7.41346e-09 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5207 | 6.5207 | 6.5207 | 0.0 | 88.47 Neigh | 0.064894 | 0.064894 | 0.064894 | 0.0 | 0.88 Comm | 0.27466 | 0.27466 | 0.27466 | 0.0 | 3.73 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.02 Other | | 0.5092 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 12428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12428 -185.63623 -185.63623 1.046848 -10.033643 7.937316 5.2368713 -185.63623 0 12500 -185.63624 -185.63624 0.027343075 0.076332472 -0.028086586 0.033783338 -185.63624 0 12600 -185.63624 -185.63624 -0.021258392 -0.049273832 -0.011703943 -0.0027974019 -185.63624 0 12700 -185.63624 -185.63624 -0.0077146898 0.011801289 -0.017722505 -0.017222854 -185.63624 0 12800 -185.63624 -185.63624 -0.000131731 -0.0021674219 0.00012327018 0.0016489587 -185.63624 0 12866 -185.63624 -185.63624 -0.00017145298 -0.00020448283 -0.00018099937 -0.00012887675 -185.63624 0 Loop time of 5.50629 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.636232374 -185.636239332 -185.636239332 Force two-norm initial, final = 0.0577862 1.26093e-06 Force max component initial, final = 0.0418265 8.52474e-07 Final line search alpha, max atom move = 1 8.52474e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0438 | 5.0438 | 5.0438 | 0.0 | 91.60 Neigh | 0.024976 | 0.024976 | 0.024976 | 0.0 | 0.45 Comm | 0.14029 | 0.14029 | 0.14029 | 0.0 | 2.55 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.02 Other | | 0.2962 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 12866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12866 -185.633 -185.633 1.0957903 -9.9554612 7.7983684 5.4444638 -185.633 0 12900 -185.63301 -185.63301 0.24286532 0.12897103 0.52037631 0.079248613 -185.63301 0 13000 -185.63301 -185.63301 0.30043192 -0.010412951 0.49281524 0.41889347 -185.63301 0 13100 -185.63301 -185.63301 0.025629843 0.031054204 0.018262123 0.027573201 -185.63301 0 13160 -185.63301 -185.63301 0.0035211091 0.0012880961 0.0041813826 0.0050938487 -185.63301 0 Loop time of 3.70505 on 1 procs for 294 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.632999094 -185.633006354 -185.633006354 Force two-norm initial, final = 0.0575678 3.30064e-05 Force max component initial, final = 0.041501 2.12343e-05 Final line search alpha, max atom move = 1 2.12343e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.323 | 3.323 | 3.323 | 0.0 | 89.69 Neigh | 0.025083 | 0.025083 | 0.025083 | 0.0 | 0.68 Comm | 0.076366 | 0.076366 | 0.076366 | 0.0 | 2.06 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.02 Other | | 0.2798 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 13160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13160 -185.62965 -185.62965 1.143547 -9.8572177 7.6565184 5.6313403 -185.62965 0 13200 -185.62966 -185.62966 0.017944198 -0.32435383 -0.576195 0.95438142 -185.62966 0 13300 -185.62966 -185.62966 0.00084721797 -0.0019065647 0.00056145921 0.0038867594 -185.62966 0 13400 -185.62966 -185.62966 -0.0047792909 -0.0046204796 -0.0038341966 -0.0058831965 -185.62966 0 13500 -185.62966 -185.62966 0.0011269461 0.0011477523 0.0011203569 0.0011127291 -185.62966 0 13600 -185.62966 -185.62966 -0.0003900501 -0.00033980143 -0.00053505359 -0.00029529528 -185.62966 0 13602 -185.62966 -185.62966 3.2017298e-05 1.6993982e-05 3.6602334e-05 4.2455579e-05 -185.62966 0 Loop time of 5.56122 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.629652057 -185.629659577 -185.629659577 Force two-norm initial, final = 0.0572661 3.72938e-07 Force max component initial, final = 0.0410918 1.76982e-07 Final line search alpha, max atom move = 1 1.76982e-07 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0402 | 5.0402 | 5.0402 | 0.0 | 90.63 Neigh | 0.0046191 | 0.0046191 | 0.0046191 | 0.0 | 0.08 Comm | 0.19801 | 0.19801 | 0.19801 | 0.0 | 3.56 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.02 Other | | 0.3173 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 13602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13602 -185.62621 -185.62621 1.179136 -9.7438412 7.4990201 5.7822291 -185.62621 0 13700 -185.62621 -185.62621 0.070246966 0.072621386 0.16459805 -0.026478535 -185.62621 0 13800 -185.62621 -185.62621 -0.0078208355 -0.082384919 0.19167143 -0.13274902 -185.62621 0 13900 -185.62621 -185.62621 -0.012382683 0.035064625 -0.030310713 -0.041901959 -185.62621 0 14000 -185.62621 -185.62621 -0.00093239747 -0.0032323372 0.019014846 -0.018579701 -185.62621 0 14100 -185.62621 -185.62621 -8.6333455e-06 2.6460871e-05 -4.9447486e-05 -2.9134222e-06 -185.62621 0 14130 -185.62621 -185.62621 -9.0994423e-05 -0.00015845362 -3.0634329e-07 -0.0001142233 -185.62621 0 Loop time of 6.67008 on 1 procs for 528 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 = -185.626206534 -185.626214269 -185.626214269 Force two-norm initial, final = 0.056836 8.46461e-07 Force max component initial, final = 0.0406196 6.60599e-07 Final line search alpha, max atom move = 1 6.60599e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9805 | 5.9805 | 5.9805 | 0.0 | 89.66 Neigh | 0.061705 | 0.061705 | 0.061705 | 0.0 | 0.93 Comm | 0.14517 | 0.14517 | 0.14517 | 0.0 | 2.18 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.02 Other | | 0.4814 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 14130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14130 -185.62268 -185.62268 1.213177 -9.6119117 7.3387482 5.9126946 -185.62268 0 14200 -185.62269 -185.62269 0.055032079 -0.18814654 -0.080634614 0.43387739 -185.62269 0 14300 -185.62269 -185.62269 -0.018258234 0.022077215 -0.011119323 -0.065732593 -185.62269 0 14400 -185.62269 -185.62269 0.022726221 -0.0054361791 -0.0092563461 0.082871189 -185.62269 0 14500 -185.62269 -185.62269 -0.02256538 -0.0087341592 -0.026973858 -0.031988122 -185.62269 0 14600 -185.62269 -185.62269 -0.0012719041 -0.0022773236 -0.00042458666 -0.0011138021 -185.62269 0 14700 -185.62269 -185.62269 -5.4728102e-07 2.3269328e-06 2.8012768e-06 -6.7700526e-06 -185.62269 0 14800 -185.62269 -185.62269 -6.3555307e-08 7.7753872e-09 -1.7246314e-07 -2.5978168e-08 -185.62269 0 14900 -185.62269 -185.62269 3.1306896e-10 8.8194061e-09 -4.1690396e-09 -3.7111595e-09 -185.62269 0 14987 -185.62269 -185.62269 1.9949689e-09 1.5977457e-09 2.6402965e-09 1.7468645e-09 -185.62269 0 Loop time of 10.7682 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.622677538 -185.622685436 -185.622685436 Force two-norm initial, final = 0.0563214 1.48658e-11 Force max component initial, final = 0.04007 1.10065e-11 Final line search alpha, max atom move = 1 1.10065e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7211 | 9.7211 | 9.7211 | 0.0 | 90.28 Neigh | 0.0076685 | 0.0076685 | 0.0076685 | 0.0 | 0.07 Comm | 0.23917 | 0.23917 | 0.23917 | 0.0 | 2.22 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.038557 | 0.038557 | 0.038557 | 0.0 | 0.36 Other | | 0.7614 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 14987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14987 -185.61908 -185.61908 1.2426033 -9.4626904 7.1719262 6.0185742 -185.61908 0 15000 -185.61909 -185.61909 -0.015717674 -0.043768681 -0.1511398 0.14775546 -185.61909 0 15100 -185.61909 -185.61909 -0.33133968 -0.42332661 -0.17969001 -0.39100243 -185.61909 0 15200 -185.61909 -185.61909 -0.023042402 -0.036883946 -0.020463251 -0.011780007 -185.61909 0 15300 -185.61909 -185.61909 -0.015959428 -0.033704419 -0.013761082 -0.00041278441 -185.61909 0 15400 -185.61909 -185.61909 0.00096326177 0.0050822587 -0.0040175947 0.0018251213 -185.61909 0 15500 -185.61909 -185.61909 -0.00038910168 -0.00086118956 5.4228627e-05 -0.00036034411 -185.61909 0 15600 -185.61909 -185.61909 8.7818915e-07 9.1498245e-06 -1.9598508e-06 -4.5554063e-06 -185.61909 0 15700 -185.61909 -185.61909 -2.5812457e-09 -4.7062389e-09 5.3780977e-08 -5.6818475e-08 -185.61909 0 15800 -185.61909 -185.61909 8.5348042e-10 -8.3091862e-10 2.5655595e-09 8.2580037e-10 -185.61909 0 15900 -185.61909 -185.61909 6.6073612e-10 -1.065003e-12 1.6375632e-09 3.4571021e-10 -185.61909 0 15976 -185.61909 -185.61909 -1.2580068e-10 -6.5248104e-10 1.712015e-10 1.0387749e-10 -185.61909 0 Loop time of 12.4338 on 1 procs for 989 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.619079778 -185.619087788 -185.619087788 Force two-norm initial, final = 0.0557071 3.50312e-12 Force max component initial, final = 0.0394483 2.72027e-12 Final line search alpha, max atom move = 1 2.72027e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.317 | 11.317 | 11.317 | 0.0 | 91.02 Neigh | 0.063315 | 0.063315 | 0.063315 | 0.0 | 0.51 Comm | 0.2945 | 0.2945 | 0.2945 | 0.0 | 2.37 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.02 Other | | 0.7565 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 15976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15976 -185.61543 -185.61543 1.2672055 -9.2971791 6.9988037 6.0999921 -185.61543 0 16000 -185.61543 -185.61543 -0.0016395214 0.0054408895 -0.016436483 0.0060770297 -185.61543 0 16100 -185.61544 -185.61544 -0.0050514141 -0.030707164 -0.020749318 0.03630224 -185.61544 0 16200 -185.61544 -185.61544 -0.00014183838 0.0014716659 0.0010529884 -0.0029501694 -185.61544 0 16300 -185.61544 -185.61544 -1.9300239e-06 2.9572728e-06 -5.7802684e-06 -2.9670762e-06 -185.61544 0 16331 -185.61544 -185.61544 -1.6512559e-08 -7.8680998e-08 1.9805448e-07 -1.6891116e-07 -185.61544 0 Loop time of 4.50557 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.615427631 -185.615435703 -185.615435703 Force two-norm initial, final = 0.0549947 3.64267e-08 Force max component initial, final = 0.0387588 8.30705e-09 Final line search alpha, max atom move = 0.5 4.15353e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9248 | 3.9248 | 3.9248 | 0.0 | 87.11 Neigh | 0.064949 | 0.064949 | 0.064949 | 0.0 | 1.44 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 2.49 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.02 Other | | 0.4026 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 16331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16331 -185.61174 -185.61174 1.2871795 -9.1157429 6.8196658 6.1576155 -185.61174 0 16400 -185.61174 -185.61174 0.00095911613 -0.050361402 0.21026668 -0.15702793 -185.61174 0 16500 -185.61174 -185.61174 -0.12514512 -0.17517507 -0.15927469 -0.04098561 -185.61174 0 16600 -185.61174 -185.61174 0.0066686555 0.013178999 -0.024325113 0.03115208 -185.61174 0 16700 -185.61174 -185.61174 -0.00016979258 7.9607889e-05 0.00015690419 -0.00074588981 -185.61174 0 16800 -185.61174 -185.61174 -4.3653227e-05 -4.124102e-05 -3.7590655e-05 -5.2128008e-05 -185.61174 0 16885 -185.61174 -185.61174 3.1051394e-06 1.077546e-05 1.1348054e-06 -2.5948474e-06 -185.61174 0 Loop time of 6.97582 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 = -185.611735121 -185.611743202 -185.611743202 Force two-norm initial, final = 0.054185 5.24123e-08 Force max component initial, final = 0.0380028 4.4925e-08 Final line search alpha, max atom move = 1 4.4925e-08 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2802 | 6.2802 | 6.2802 | 0.0 | 90.03 Neigh | 0.067442 | 0.067442 | 0.067442 | 0.0 | 0.97 Comm | 0.11788 | 0.11788 | 0.11788 | 0.0 | 1.69 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.02 Other | | 0.5089 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 16885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16885 -185.60802 -185.60802 1.302642 -8.9189091 6.6347973 6.1920376 -185.60802 0 16900 -185.60802 -185.60802 -0.39631249 -0.32239052 0.12260099 -0.98914795 -185.60802 0 17000 -185.60802 -185.60802 0.19442965 0.35567421 0.047373725 0.18024101 -185.60802 0 17100 -185.60802 -185.60802 0.0047232884 0.012569415 -0.0044064496 0.0060068997 -185.60802 0 17200 -185.60802 -185.60802 2.6174553e-05 9.2751338e-05 8.5459355e-05 -9.9687035e-05 -185.60802 0 17300 -185.60802 -185.60802 3.2467535e-06 3.5768206e-06 2.8835256e-06 3.2799143e-06 -185.60802 0 17400 -185.60802 -185.60802 9.9553937e-09 1.2757618e-08 5.5011325e-09 1.1607431e-08 -185.60802 0 17500 -185.60802 -185.60802 -3.6884726e-09 -7.3110404e-09 -4.6034437e-09 8.4906612e-10 -185.60802 0 17527 -185.60802 -185.60802 -1.3668063e-09 -3.8189473e-09 6.3280814e-09 -6.6095532e-09 -185.60802 0 Loop time of 8.09238 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.608015887 -185.608023928 -185.608023928 Force two-norm initial, final = 0.0532793 6.50645e-11 Force max component initial, final = 0.0371826 2.75546e-11 Final line search alpha, max atom move = 1 2.75546e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.298 | 7.298 | 7.298 | 0.0 | 90.18 Neigh | 0.06593 | 0.06593 | 0.06593 | 0.0 | 0.81 Comm | 0.26949 | 0.26949 | 0.26949 | 0.0 | 3.33 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 0.02 Other | | 0.4574 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 17527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17527 -185.60428 -185.60428 1.3137049 -8.7072575 6.4444754 6.2038969 -185.60428 0 17600 -185.60429 -185.60429 -0.11350952 0.10049505 -0.29581787 -0.14520573 -185.60429 0 17700 -185.60429 -185.60429 0.0038467414 0.010415464 0.0036351685 -0.0025104084 -185.60429 0 17800 -185.60429 -185.60429 -0.00076119701 -0.0013271179 -0.00096180572 5.3325386e-06 -185.60429 0 17878 -185.60429 -185.60429 0.00014562924 0.00015291921 7.3502578e-07 0.00028323349 -185.60429 0 Loop time of 4.42146 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.604283169 -185.604291119 -185.604291119 Force two-norm initial, final = 0.0522797 1.66225e-06 Force max component initial, final = 0.0363006 1.18079e-06 Final line search alpha, max atom move = 1 1.18079e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9947 | 3.9947 | 3.9947 | 0.0 | 90.35 Neigh | 0.0063171 | 0.0063171 | 0.0063171 | 0.0 | 0.14 Comm | 0.15258 | 0.15258 | 0.15258 | 0.0 | 3.45 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.02 Other | | 0.267 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 17878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17878 -185.60055 -185.60055 1.3206505 -8.48115 6.248974 6.1941274 -185.60055 0 17900 -185.60056 -185.60056 0.098473264 0.094394995 0.020147253 0.18087754 -185.60056 0 18000 -185.60056 -185.60056 -0.12795592 -0.070904917 -0.17790603 -0.1350568 -185.60056 0 18100 -185.60056 -185.60056 0.022516915 -0.030162005 0.0078669006 0.089845848 -185.60056 0 18200 -185.60056 -185.60056 -0.00012239056 -0.0012088298 0.0073211858 -0.0064795277 -185.60056 0 18300 -185.60056 -185.60056 -0.0010449657 -0.0006939743 -0.00097490793 -0.0014660149 -185.60056 0 18400 -185.60056 -185.60056 -2.4430673e-06 3.0566123e-05 -4.6646617e-05 8.7512916e-06 -185.60056 0 18421 -185.60056 -185.60056 3.7442751e-06 6.431031e-05 -2.5558832e-05 -2.7518653e-05 -185.60056 0 Loop time of 6.84065 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 = -185.600549787 -185.600557597 -185.600557597 Force two-norm initial, final = 0.0511881 3.11466e-07 Force max component initial, final = 0.0353584 2.6813e-07 Final line search alpha, max atom move = 1 2.6813e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1423 | 6.1423 | 6.1423 | 0.0 | 89.79 Neigh | 0.083301 | 0.083301 | 0.083301 | 0.0 | 1.22 Comm | 0.12978 | 0.12978 | 0.12978 | 0.0 | 1.90 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.017457 | 0.017457 | 0.017457 | 0.0 | 0.26 Other | | 0.4675 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 18421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18421 -185.59683 -185.59683 1.3231805 -8.2415827 6.0485585 6.1625658 -185.59683 0 18500 -185.59684 -185.59684 -0.10222224 0.10565263 -0.56774652 0.15542716 -185.59684 0 18600 -185.59684 -185.59684 0.1936775 0.24889169 0.19308877 0.13905204 -185.59684 0 18700 -185.59684 -185.59684 -0.01299513 -0.025205165 0.0048906493 -0.018670873 -185.59684 0 18800 -185.59684 -185.59684 -0.044357813 -0.034526873 -0.049509144 -0.049037421 -185.59684 0 18900 -185.59684 -185.59684 -0.00010520444 -9.2572651e-05 -7.4804934e-05 -0.00014823574 -185.59684 0 18923 -185.59684 -185.59684 0.0015570005 0.0016324191 0.0010906199 0.0019479625 -185.59684 0 Loop time of 6.31423 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.59682811 -185.596835743 -185.596835743 Force two-norm initial, final = 0.0500066 1.15424e-05 Force max component initial, final = 0.03436 8.12114e-06 Final line search alpha, max atom move = 1 8.12114e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7433 | 5.7433 | 5.7433 | 0.0 | 90.96 Neigh | 0.05913 | 0.05913 | 0.05913 | 0.0 | 0.94 Comm | 0.1601 | 0.1601 | 0.1601 | 0.0 | 2.54 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.02 Other | | 0.3505 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 18923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18923 -185.59313 -185.59313 1.3234138 -7.9871948 5.8446433 6.1127927 -185.59313 0 19000 -185.59314 -185.59314 -0.30557141 -0.40057274 -0.12994135 -0.38620014 -185.59314 0 19100 -185.59314 -185.59314 0.0014363623 -0.0011155023 0.0028900905 0.0025344987 -185.59314 0 19200 -185.59314 -185.59314 -0.00030400744 0.00036846846 -0.00096031929 -0.00032017151 -185.59314 0 19283 -185.59314 -185.59314 3.408704e-08 8.2458672e-08 3.7528234e-08 -1.7725788e-08 -185.59314 0 Loop time of 4.54966 on 1 procs for 360 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.593130081 -185.593137491 -185.593137491 Force two-norm initial, final = 0.0487405 5.5201e-08 Force max component initial, final = 0.0332998 1.00636e-08 Final line search alpha, max atom move = 0.5 5.0318e-09 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0037 | 4.0037 | 4.0037 | 0.0 | 88.00 Neigh | 0.045435 | 0.045435 | 0.045435 | 0.0 | 1.00 Comm | 0.14096 | 0.14096 | 0.14096 | 0.0 | 3.10 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.02 Other | | 0.3587 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 19283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19283 -185.58947 -185.58947 1.3166911 -7.7234246 5.6341502 6.0393476 -185.58947 0 19300 -185.58947 -185.58947 -1.5103823 -0.26208609 -1.8204607 -2.4486 -185.58947 0 19400 -185.58947 -185.58947 -0.0074241606 0.011495657 -0.0027344395 -0.031033699 -185.58947 0 19500 -185.58947 -185.58947 -0.0025297054 -0.015830346 0.0032092758 0.0050319538 -185.58947 0 19600 -185.58947 -185.58947 -0.0015779224 -0.0068816095 0.0038902391 -0.0017423969 -185.58947 0 19700 -185.58947 -185.58947 -3.6258586e-05 -4.2120529e-05 -3.9268942e-05 -2.7386288e-05 -185.58947 0 19800 -185.58947 -185.58947 1.1648325e-07 7.2934227e-07 -6.6387081e-07 2.8397829e-07 -185.58947 0 19900 -185.58947 -185.58947 -9.4643779e-09 -1.5850434e-08 -1.763344e-09 -1.0779356e-08 -185.58947 0 19939 -185.58947 -185.58947 2.1744227e-08 -1.4826796e-10 1.7811644e-08 4.7569304e-08 -185.58947 0 Loop time of 8.28837 on 1 procs for 656 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 = -185.589467164 -185.589474315 -185.589474315 Force two-norm initial, final = 0.0473863 2.73208e-10 Force max component initial, final = 0.0322005 1.98323e-10 Final line search alpha, max atom move = 1 1.98323e-10 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5775 | 7.5775 | 7.5775 | 0.0 | 91.42 Neigh | 0.02503 | 0.02503 | 0.02503 | 0.0 | 0.30 Comm | 0.1112 | 0.1112 | 0.1112 | 0.0 | 1.34 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.021723 | 0.021723 | 0.021723 | 0.0 | 0.26 Other | | 0.5526 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 19939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19939 -185.58585 -185.58585 1.3078278 -7.446007 5.4206302 5.9488602 -185.58585 0 20000 -185.58586 -185.58586 0.056344142 0.052618126 0.16082005 -0.044405752 -185.58586 0 20100 -185.58586 -185.58586 0.026507109 0.037996221 0.036461562 0.0050635432 -185.58586 0 20200 -185.58586 -185.58586 0.00014018941 0.00011997829 0.00010516357 0.00019542637 -185.58586 0 20230 -185.58586 -185.58586 1.9554138e-05 7.5084283e-05 -4.9094032e-05 3.2672161e-05 -185.58586 0 Loop time of 3.67888 on 1 procs for 291 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.585850361 -185.585857218 -185.585857218 Force two-norm initial, final = 0.0459528 4.32667e-07 Force max component initial, final = 0.0310442 3.13062e-07 Final line search alpha, max atom move = 1 3.13062e-07 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2121 | 3.2121 | 3.2121 | 0.0 | 87.31 Neigh | 0.0045919 | 0.0045919 | 0.0045919 | 0.0 | 0.12 Comm | 0.076259 | 0.076259 | 0.076259 | 0.0 | 2.07 Output | 0.020532 | 0.020532 | 0.020532 | 0.0 | 0.56 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.02 Other | | 0.3648 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 20230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20230 -185.58232 -185.58232 -0.75740264 -12.789195 5.2031941 5.3137931 -185.58232 0 20300 -185.58233 -185.58233 -0.0048422408 -0.065313348 -0.0017677447 0.05255437 -185.58233 0 20400 -185.58233 -185.58233 -0.033304589 -0.029039893 0.048258357 -0.11913223 -185.58233 0 20500 -185.58233 -185.58233 0.014288437 0.01006058 0.023905101 0.0088996313 -185.58233 0 20600 -185.58233 -185.58233 0.00084387964 0.0014902634 0.00071126543 0.00033011005 -185.58233 0 20700 -185.58233 -185.58233 0.00069825177 0.0018197401 0.0013757267 -0.0011007115 -185.58233 0 20800 -185.58233 -185.58233 1.7890131e-06 2.386456e-06 1.6226458e-06 1.3579374e-06 -185.58233 0 20900 -185.58233 -185.58233 1.3635441e-08 1.5838468e-09 2.3910448e-08 1.5412028e-08 -185.58233 0 20964 -185.58233 -185.58233 4.1576586e-09 6.1966359e-09 2.6862541e-09 3.5900859e-09 -185.58233 0 Loop time of 9.22577 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.582324341 -185.582331275 -185.582331275 Force two-norm initial, final = 0.0618247 3.61306e-11 Force max component initial, final = 0.0533219 2.58372e-11 Final line search alpha, max atom move = 1 2.58372e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4365 | 8.4365 | 8.4365 | 0.0 | 91.45 Neigh | 0.003134 | 0.003134 | 0.003134 | 0.0 | 0.03 Comm | 0.17566 | 0.17566 | 0.17566 | 0.0 | 1.90 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.021968 | 0.021968 | 0.021968 | 0.0 | 0.24 Other | | 0.5882 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 20964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20964 -185.57888 -185.57888 1.2473014 -6.9454986 4.9836666 5.7037363 -185.57888 0 21000 -185.57889 -185.57889 0.017201909 -0.26922296 -0.058630925 0.37945961 -185.57889 0 21100 -185.57889 -185.57889 0.067532085 -0.0081795678 0.044850663 0.16592516 -185.57889 0 21200 -185.57889 -185.57889 0.14880264 0.15896204 0.11751989 0.16992601 -185.57889 0 21300 -185.57889 -185.57889 0.024734044 0.036773145 0.030199349 0.007229638 -185.57889 0 21400 -185.57889 -185.57889 0.00075956029 5.1260622e-05 0.0065667734 -0.0043393532 -185.57889 0 21492 -185.57889 -185.57889 1.1250993e-05 -0.00050077475 0.00041359025 0.00012093748 -185.57889 0 Loop time of 6.6391 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.578881695 -185.578887873 -185.578887873 Force two-norm initial, final = 0.0430782 2.75967e-06 Force max component initial, final = 0.0289576 2.08797e-06 Final line search alpha, max atom move = 1 2.08797e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0726 | 6.0726 | 6.0726 | 0.0 | 91.47 Neigh | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.31 Comm | 0.16149 | 0.16149 | 0.16149 | 0.0 | 2.43 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.02 Other | | 0.3829 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 21492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21492 -185.57552 -185.57552 1.2278017 -6.6371481 4.7596319 5.5609212 -185.57552 0 21500 -185.57552 -185.57552 0.12567387 0.047512771 -0.0069594674 0.3364683 -185.57552 0 21600 -185.57552 -185.57552 0.0040625454 0.011475684 0.015530103 -0.014818151 -185.57552 0 21700 -185.57552 -185.57552 -0.043454906 -0.10941894 -0.055047482 0.034101708 -185.57552 0 21800 -185.57552 -185.57552 0.0011758628 -0.00034768904 0.003437895 0.00043738243 -185.57552 0 21848 -185.57552 -185.57552 -0.0019979549 -0.00070852392 -0.0033764649 -0.0019088758 -185.57552 0 Loop time of 4.50271 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 = -185.575515734 -185.575521541 -185.575521541 Force two-norm initial, final = 0.0414237 1.71873e-05 Force max component initial, final = 0.0276723 1.40773e-05 Final line search alpha, max atom move = 1 1.40773e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.923 | 3.923 | 3.923 | 0.0 | 87.12 Neigh | 0.027986 | 0.027986 | 0.027986 | 0.0 | 0.62 Comm | 0.10806 | 0.10806 | 0.10806 | 0.0 | 2.40 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.021037 | 0.021037 | 0.021037 | 0.0 | 0.47 Other | | 0.4225 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21848 -185.57225 -185.57225 -0.83755401 -11.918848 4.5282196 4.8779664 -185.57225 0 21900 -185.57226 -185.57226 -0.015698217 0.026724919 -0.065913632 -0.0079059381 -185.57226 0 22000 -185.57226 -185.57226 0.0061618094 0.020763737 -0.012011085 0.009732776 -185.57226 0 22100 -185.57226 -185.57226 0.0033455278 0.010178363 0.0024995209 -0.0026413006 -185.57226 0 22121 -185.57226 -185.57226 0.0032457587 0.0015240803 0.006357409 0.0018557869 -185.57226 0 Loop time of 3.4381 on 1 procs for 273 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 = -185.572251241 -185.572256916 -185.572256916 Force two-norm initial, final = 0.0570414 3.34566e-05 Force max component initial, final = 0.0496939 2.65052e-05 Final line search alpha, max atom move = 1 2.65052e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0789 | 3.0789 | 3.0789 | 0.0 | 89.55 Neigh | 0.043926 | 0.043926 | 0.043926 | 0.0 | 1.28 Comm | 0.070879 | 0.070879 | 0.070879 | 0.0 | 2.06 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.02 Other | | 0.2437 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 22121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22121 -185.56912 -185.56912 1.1508504 -6.0765225 4.3089067 5.2201669 -185.56912 0 22200 -185.56912 -185.56912 0.02261847 -0.025856079 0.054628181 0.039083307 -185.56912 0 22300 -185.56912 -185.56912 0.0050831563 0.0035458297 0.017834991 -0.0061313522 -185.56912 0 22400 -185.56912 -185.56912 -0.00016608739 -0.00012130057 -5.3415321e-05 -0.00032354627 -185.56912 0 22500 -185.56912 -185.56912 -1.1959842e-06 1.4005667e-05 3.9750626e-06 -2.1568682e-05 -185.56912 0 22543 -185.56912 -185.56912 4.3509028e-06 4.4429576e-06 4.2954245e-06 4.3143263e-06 -185.56912 0 Loop time of 5.30586 on 1 procs for 422 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.569116427 -185.569121463 -185.569121463 Force two-norm initial, final = 0.0381388 3.21658e-08 Force max component initial, final = 0.025335 1.8525e-08 Final line search alpha, max atom move = 1 1.8525e-08 Iterations, force evaluations = 422 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7138 | 4.7138 | 4.7138 | 0.0 | 88.84 Neigh | 0.026596 | 0.026596 | 0.026596 | 0.0 | 0.50 Comm | 0.14013 | 0.14013 | 0.14013 | 0.0 | 2.64 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.02 Other | | 0.4243 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22543 -185.56609 -185.56609 1.1188602 -5.7427928 4.0691965 5.030177 -185.56609 0 22600 -185.56609 -185.56609 0.0012649538 -0.2226012 0.31021613 -0.083820074 -185.56609 0 22700 -185.56609 -185.56609 0.038121877 0.034299241 0.084569975 -0.0045035864 -185.56609 0 22800 -185.56609 -185.56609 1.5693013e-05 -7.6615656e-06 0.00010425685 -4.9516245e-05 -185.56609 0 22900 -185.56609 -185.56609 2.2946507e-06 -3.0937271e-05 -2.2152251e-05 5.9973473e-05 -185.56609 0 22920 -185.56609 -185.56609 -1.0066289e-06 -1.5128432e-05 -1.1634576e-06 1.3272002e-05 -185.56609 0 Loop time of 4.76764 on 1 procs for 377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.566085098 -185.566089702 -185.566089702 Force two-norm initial, final = 0.0362763 1.58048e-07 Force max component initial, final = 0.0239438 6.30787e-08 Final line search alpha, max atom move = 1 6.30787e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2632 | 4.2632 | 4.2632 | 0.0 | 89.42 Neigh | 0.065805 | 0.065805 | 0.065805 | 0.0 | 1.38 Comm | 0.101 | 0.101 | 0.101 | 0.0 | 2.12 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.3367 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22920 -185.56321 -185.56321 5.120797 4.1517917 5.3472796 5.8633198 -185.56321 0 23000 -185.56322 -185.56322 0.0070012034 0.014050368 0.023920838 -0.016967596 -185.56322 0 23100 -185.56322 -185.56322 -0.054604587 -0.042720249 -0.11314268 -0.0079508295 -185.56322 0 23200 -185.56322 -185.56322 7.8553833e-05 4.2902971e-05 0.00038581346 -0.00019305493 -185.56322 0 23231 -185.56322 -185.56322 0.00056609673 -0.00017901129 0.00075259022 0.0011247112 -185.56322 0 Loop time of 3.95903 on 1 procs for 311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.563209718 -185.563215594 -185.563215594 Force two-norm initial, final = 0.0376187 5.69771e-06 Force max component initial, final = 0.0244466 4.68951e-06 Final line search alpha, max atom move = 1 4.68951e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6275 | 3.6275 | 3.6275 | 0.0 | 91.63 Neigh | 0.027992 | 0.027992 | 0.027992 | 0.0 | 0.71 Comm | 0.07348 | 0.07348 | 0.07348 | 0.0 | 1.86 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.02 Other | | 0.2293 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 23231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23231 -185.5605 -185.5605 0.99611589 -5.1750449 3.566817 4.5965756 -185.5605 0 23300 -185.5605 -185.5605 -0.0517509 0.074178521 -0.26650287 0.037071649 -185.5605 0 23400 -185.5605 -185.5605 -0.0028396267 0.01457082 -0.026142565 0.0030528648 -185.5605 0 23500 -185.5605 -185.5605 2.2044043e-06 -0.000497817 0.00043366416 7.0766053e-05 -185.5605 0 23534 -185.5605 -185.5605 -1.0602978e-07 -8.1993046e-06 -1.2414472e-05 2.0295687e-05 -185.5605 0 Loop time of 3.81962 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.560500891 -185.560504661 -185.560504661 Force two-norm initial, final = 0.0326546 1.53467e-07 Force max component initial, final = 0.0215778 8.46239e-08 Final line search alpha, max atom move = 1 8.46239e-08 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.454 | 3.454 | 3.454 | 0.0 | 90.43 Neigh | 0.039851 | 0.039851 | 0.039851 | 0.0 | 1.04 Comm | 0.072532 | 0.072532 | 0.072532 | 0.0 | 1.90 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.02 Other | | 0.2525 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23534 -185.55812 -185.55812 0.82702055 -2.7237538 1.0037818 4.2010336 -185.55812 0 23600 -185.55813 -185.55813 0.0064495967 0.0072610819 -0.021537954 0.033625663 -185.55813 0 23700 -185.55813 -185.55813 -0.0017387973 -0.014579765 -0.022936712 0.032300085 -185.55813 0 23800 -185.55813 -185.55813 0.00038471918 0.00084682898 -2.9078466e-05 0.00033640703 -185.55813 0 23900 -185.55813 -185.55813 -1.1545225e-05 -6.0677338e-05 4.5395037e-05 -1.9353373e-05 -185.55813 0 23919 -185.55813 -185.55813 2.4854155e-06 1.4351221e-05 -7.0082828e-06 1.1330836e-07 -185.55813 0 Loop time of 4.8301 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.55812212 -185.55812509 -185.55812509 Force two-norm initial, final = 0.0215412 1.05502e-07 Force max component initial, final = 0.0175167 5.98405e-08 Final line search alpha, max atom move = 1 5.98405e-08 Iterations, force evaluations = 385 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3381 | 4.3381 | 4.3381 | 0.0 | 89.81 Neigh | 0.023495 | 0.023495 | 0.023495 | 0.0 | 0.49 Comm | 0.11751 | 0.11751 | 0.11751 | 0.0 | 2.43 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.021161 | 0.021161 | 0.021161 | 0.0 | 0.44 Other | | 0.3297 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23919 -185.55598 -185.55598 4.7830595 4.8732579 4.5539715 4.9219493 -185.55598 0 24000 -185.55598 -185.55598 0.081080201 -0.012170856 0.19296274 0.062448721 -185.55598 0 24100 -185.55598 -185.55598 -0.008954105 -0.008896149 -0.0023166451 -0.015649521 -185.55598 0 24200 -185.55598 -185.55598 0.0040469271 -0.0013578476 -0.0016493653 0.015147994 -185.55598 0 24300 -185.55598 -185.55598 -8.6158463e-06 -3.4395134e-05 -1.9195443e-05 2.7743037e-05 -185.55598 0 24400 -185.55598 -185.55598 -7.3392663e-07 1.337538e-06 -2.848589e-06 -6.9072881e-07 -185.55598 0 24500 -185.55598 -185.55598 5.6760687e-07 4.6179525e-07 6.4661489e-07 5.9441047e-07 -185.55598 0 24557 -185.55598 -185.55598 -1.9374571e-07 -2.2979509e-07 -3.4554498e-08 -3.1688755e-07 -185.55598 0 Loop time of 8.02538 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.555979063 -185.555983783 -185.555983783 Force two-norm initial, final = 0.0348044 1.65269e-09 Force max component initial, final = 0.0205228 1.32135e-09 Final line search alpha, max atom move = 1 1.32135e-09 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.284 | 7.284 | 7.284 | 0.0 | 90.76 Neigh | 0.006192 | 0.006192 | 0.006192 | 0.0 | 0.08 Comm | 0.21196 | 0.21196 | 0.21196 | 0.0 | 2.64 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.02 Other | | 0.5217 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 24557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24557 -185.55406 -185.55406 0.62389485 -4.4955192 2.7536779 3.6135258 -185.55406 0 24600 -185.55407 -185.55407 -0.11483587 0.086536802 0.10069739 -0.5317418 -185.55407 0 24700 -185.55407 -185.55407 -0.0080467086 -0.0088654916 0.0089467411 -0.024221375 -185.55407 0 24800 -185.55407 -185.55407 -0.020472143 -0.015173568 -0.0363985 -0.00984436 -185.55407 0 24900 -185.55407 -185.55407 -0.00093767245 0.00011101721 -0.00044137121 -0.0024826633 -185.55407 0 24921 -185.55407 -185.55407 -0.0020732319 -0.00041709005 -0.00084874664 -0.004953859 -185.55407 0 Loop time of 4.59989 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.554064816 -185.554067261 -185.554067261 Force two-norm initial, final = 0.0268003 2.16772e-05 Force max component initial, final = 0.0187455 2.06565e-05 Final line search alpha, max atom move = 1 2.06565e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1891 | 4.1891 | 4.1891 | 0.0 | 91.07 Neigh | 0.0031989 | 0.0031989 | 0.0031989 | 0.0 | 0.07 Comm | 0.079629 | 0.079629 | 0.079629 | 0.0 | 1.73 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.02 Other | | 0.327 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24921 -185.55229 -185.55229 0.58177722 -4.1169861 2.5083038 3.3540139 -185.55229 0 25000 -185.55229 -185.55229 0.088635309 0.14889232 0.038470149 0.078543458 -185.55229 0 25100 -185.55229 -185.55229 -0.022524541 -0.029919538 -0.011635265 -0.02601882 -185.55229 0 25200 -185.55229 -185.55229 0.0013175098 0.0014769203 0.0016055618 0.00087004733 -185.55229 0 25300 -185.55229 -185.55229 -3.4464836e-08 -9.7398338e-07 9.9693972e-07 -1.2635084e-07 -185.55229 0 25344 -185.55229 -185.55229 -2.6608918e-10 -1.9963435e-08 -1.652998e-08 3.5695147e-08 -185.55229 0 Loop time of 5.30279 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.552287357 -185.552289448 -185.552289448 Force two-norm initial, final = 0.0246278 7.55922e-10 Force max component initial, final = 0.0171672 1.73692e-10 Final line search alpha, max atom move = 0.5 8.68459e-11 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.881 | 4.881 | 4.881 | 0.0 | 92.05 Neigh | 0.003042 | 0.003042 | 0.003042 | 0.0 | 0.06 Comm | 0.16412 | 0.16412 | 0.16412 | 0.0 | 3.09 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.02 Other | | 0.2536 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25344 -185.55065 -185.55065 0.54214178 -3.732712 2.2631517 3.0959857 -185.55065 0 25400 -185.55066 -185.55066 -0.0023842209 -0.012980412 -0.0092517146 0.015079464 -185.55066 0 25500 -185.55066 -185.55066 -0.0019359772 0.00038811749 0.0022872639 -0.0084833131 -185.55066 0 25600 -185.55066 -185.55066 -0.016367763 -0.017745592 -0.022445389 -0.0089123083 -185.55066 0 25700 -185.55066 -185.55066 -2.5147793e-05 -4.9180724e-05 -3.6736853e-05 1.0474197e-05 -185.55066 0 25800 -185.55066 -185.55066 2.1002848e-06 -1.5293252e-06 3.8702778e-06 3.9599018e-06 -185.55066 0 25890 -185.55066 -185.55066 3.1948509e-06 1.939363e-05 -8.9447337e-06 -8.6434392e-07 -185.55066 0 Loop time of 6.8635 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.550653397 -185.550655156 -185.550655156 Force two-norm initial, final = 0.0224431 9.01847e-08 Force max component initial, final = 0.0155649 8.08709e-08 Final line search alpha, max atom move = 1 8.08709e-08 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1939 | 6.1939 | 6.1939 | 0.0 | 90.24 Neigh | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.32 Comm | 0.12143 | 0.12143 | 0.12143 | 0.0 | 1.77 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.02 Other | | 0.5249 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25890 -185.54917 -185.54917 0.49893464 -3.344428 2.0158284 2.8254035 -185.54917 0 25900 -185.54917 -185.54917 -0.32279818 -0.10972382 -0.39493665 -0.46373406 -185.54917 0 26000 -185.54917 -185.54917 0.00036744028 0.010104947 0.011849422 -0.020852048 -185.54917 0 26100 -185.54917 -185.54917 -0.0028656881 -0.0068538359 -0.0047536218 0.0030103932 -185.54917 0 26200 -185.54917 -185.54917 0.0015951077 0.0033289289 0.0012991219 0.00015727225 -185.54917 0 26300 -185.54917 -185.54917 1.0679606e-05 -0.00010595059 -8.218905e-05 0.00022017846 -185.54917 0 26324 -185.54917 -185.54917 -5.542923e-06 -4.4296642e-07 9.6372658e-07 -1.7149529e-05 -185.54917 0 Loop time of 5.4683 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.549167271 -185.549168721 -185.549168721 Force two-norm initial, final = 0.0202144 1.05518e-07 Force max component initial, final = 0.0139459 7.15111e-08 Final line search alpha, max atom move = 0.5 3.57556e-08 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0453 | 5.0453 | 5.0453 | 0.0 | 92.26 Neigh | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.03 Comm | 0.14443 | 0.14443 | 0.14443 | 0.0 | 2.64 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.02 Other | | 0.276 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 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 : 26324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26324 -185.54783 -185.54783 0.45437821 -2.9522815 1.7673757 2.5480404 -185.54783 0 26400 -185.54783 -185.54783 -0.023513237 0.16850331 -0.27376892 0.034725898 -185.54783 0 26500 -185.54783 -185.54783 0.025078437 0.075203238 0.012138898 -0.012106826 -185.54783 0 26554 -185.54783 -185.54783 0.000697217 0.00050304064 0.00060087375 0.0009877366 -185.54783 0 Loop time of 2.89827 on 1 procs for 230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.547832834 -185.547834 -185.547834 Force two-norm initial, final = 0.017958 8.17886e-06 Force max component initial, final = 0.0123107 4.11874e-06 Final line search alpha, max atom move = 1 4.11874e-06 Iterations, force evaluations = 230 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6751 | 2.6751 | 2.6751 | 0.0 | 92.30 Neigh | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.05 Comm | 0.073073 | 0.073073 | 0.073073 | 0.0 | 2.52 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.02 Other | | 0.1481 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 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 : 26554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26554 -185.54688 -185.54688 0.26150269 -0.48677952 -0.80670167 2.0779893 -185.54688 0 26600 -185.54689 -185.54689 -0.00081410563 -4.1906423e-07 -2.7645288e-05 -0.0024142525 -185.54689 0 26700 -185.54689 -185.54689 0.00092085754 0.0063644511 -0.006802313 0.0032004345 -185.54689 0 26800 -185.54689 -185.54689 -0.00013609671 -5.998019e-05 -0.00029090873 -5.740121e-05 -185.54689 0 26900 -185.54689 -185.54689 2.5247155e-08 3.4822233e-06 -2.7890298e-06 -6.1745204e-07 -185.54689 0 27000 -185.54689 -185.54689 -9.2750407e-09 3.5032112e-08 6.9097747e-08 -1.3195498e-07 -185.54689 0 27066 -185.54689 -185.54689 -3.8150762e-09 -3.6664791e-09 4.2362569e-09 -1.2015006e-08 -185.54689 0 Loop time of 6.38307 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.546884381 -185.546885129 -185.546885129 Force two-norm initial, final = 0.00965655 5.68593e-11 Force max component initial, final = 0.00866506 5.01013e-11 Final line search alpha, max atom move = 1 5.01013e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8436 | 5.8436 | 5.8436 | 0.0 | 91.55 Neigh | 0.021926 | 0.021926 | 0.021926 | 0.0 | 0.34 Comm | 0.12354 | 0.12354 | 0.12354 | 0.0 | 1.94 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021417 | 0.021417 | 0.021417 | 0.0 | 0.34 Other | | 0.3724 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22493 ave 22493 max 22493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22493 Ave neighs/atom = 193.905 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 : 27066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27066 -185.54618 -185.54618 0.16061009 -2.4485688 1.2094209 1.7209782 -185.54618 0 27100 -185.54618 -185.54618 0.0022279353 -0.004036518 0.012320556 -0.0016002315 -185.54618 0 27200 -185.54618 -185.54618 0.0058141863 0.0063926239 0.0052700231 0.0057799118 -185.54618 0 27300 -185.54618 -185.54618 0.00043718347 0.00092004615 0.0010988122 -0.00070730793 -185.54618 0 27346 -185.54618 -185.54618 0.00016605472 0.00034053631 -1.285565e-05 0.00017048349 -185.54618 0 Loop time of 3.53042 on 1 procs for 280 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.546177097 -185.546177683 -185.546177683 Force two-norm initial, final = 0.013533 8.10926e-06 Force max component initial, final = 0.0102104 1.67982e-06 Final line search alpha, max atom move = 1 1.67982e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1952 | 3.1952 | 3.1952 | 0.0 | 90.51 Neigh | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.04 Comm | 0.091484 | 0.091484 | 0.091484 | 0.0 | 2.59 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.02 Other | | 0.2415 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 27346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27346 -185.54563 -185.54563 0.11345323 -2.0466277 0.95812591 1.4288615 -185.54563 0 27400 -185.54563 -185.54563 0.064545346 -0.07275199 0.16264426 0.10374377 -185.54563 0 27500 -185.54563 -185.54563 0.017025386 0.014047518 0.042828657 -0.0058000175 -185.54563 0 27600 -185.54563 -185.54563 0.00024781565 0.00069314262 3.9540841e-05 1.0763474e-05 -185.54563 0 27700 -185.54563 -185.54563 -6.90575e-08 -5.6287517e-08 -5.4479414e-08 -9.6405568e-08 -185.54563 0 27791 -185.54563 -185.54563 1.0865305e-07 2.5859627e-07 2.1019066e-07 -1.4282777e-07 -185.54563 0 Loop time of 5.56233 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 = -185.545629824 -185.545630232 -185.545630232 Force two-norm initial, final = 0.0112095 1.61329e-09 Force max component initial, final = 0.00853432 1.07834e-09 Final line search alpha, max atom move = 1 1.07834e-09 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9714 | 4.9714 | 4.9714 | 0.0 | 89.38 Neigh | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.03 Comm | 0.14031 | 0.14031 | 0.14031 | 0.0 | 2.52 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.02 Other | | 0.4479 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 27791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27791 -185.54524 -185.54524 0.065246879 -1.643393 0.70627243 1.1328612 -185.54524 0 27800 -185.54524 -185.54524 -0.00987915 -0.0073966171 0.011255293 -0.033496126 -185.54524 0 27900 -185.54524 -185.54524 -0.0023482307 -0.00040216307 0.0014678421 -0.0081103712 -185.54524 0 28000 -185.54524 -185.54524 -0.00012704595 -0.00016419475 -6.3856629e-05 -0.00015308647 -185.54524 0 28100 -185.54524 -185.54524 -2.1555124e-06 -8.0051843e-07 -3.3709938e-06 -2.295025e-06 -185.54524 0 28124 -185.54524 -185.54524 -1.7837969e-08 -1.4239244e-09 4.9707858e-09 -5.7060767e-08 -185.54524 0 Loop time of 4.19808 on 1 procs for 333 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.545244563 -185.545244827 -185.545244827 Force two-norm initial, final = 0.00887851 7.9354e-10 Force max component initial, final = 0.00685286 2.37939e-10 Final line search alpha, max atom move = 0.5 1.1897e-10 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7435 | 3.7435 | 3.7435 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1311 | 0.1311 | 0.1311 | 0.0 | 3.12 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.02 Other | | 0.3227 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 28124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28124 -185.54502 -185.54502 0.016650485 -1.238324 0.4539662 0.83430923 -185.54502 0 28200 -185.54502 -185.54502 0.0035379719 0.0037687131 0.0026946948 0.0041505078 -185.54502 0 28214 -185.54502 -185.54502 0.00040962229 0.0014858563 -0.0019442605 0.001687271 -185.54502 0 Loop time of 1.13213 on 1 procs for 90 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 = -185.5450229 -185.545023055 -185.545023055 Force two-norm initial, final = 0.00654779 1.96817e-05 Force max component initial, final = 0.00516375 8.10744e-06 Final line search alpha, max atom move = 1 8.10744e-06 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.053 | 1.053 | 1.053 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044827 | 0.0044827 | 0.0044827 | 0.0 | 0.40 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Other | | 0.07443 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 28214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28214 -185.54497 -185.54497 -0.03192927 -0.83076442 0.19942749 0.53554912 -185.54497 0 28300 -185.54497 -185.54497 -0.012192352 0.017209595 -0.029275172 -0.02451148 -185.54497 0 28400 -185.54497 -185.54497 -0.0021499036 -0.001283115 -0.0026786577 -0.0024879381 -185.54497 0 28500 -185.54497 -185.54497 -4.3972624e-05 -8.918503e-05 -1.0080632e-05 -3.265221e-05 -185.54497 0 28552 -185.54497 -185.54497 -3.7261003e-06 -1.0974772e-05 7.9163613e-06 -8.11989e-06 -185.54497 0 Loop time of 4.25791 on 1 procs for 338 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544965949 -185.544966038 -185.544966038 Force two-norm initial, final = 0.00423966 1.13344e-07 Force max component initial, final = 0.00346425 4.57644e-08 Final line search alpha, max atom move = 1 4.57644e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7866 | 3.7866 | 3.7866 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078094 | 0.078094 | 0.078094 | 0.0 | 1.83 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.02 Other | | 0.3924 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 28552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28552 -185.54507 -185.54507 -0.081565595 -0.42564202 -0.051373507 0.23231875 -185.54507 0 28600 -185.54507 -185.54507 4.6046705e-05 0.00094604816 -0.0026530175 0.0018451095 -185.54507 0 28700 -185.54507 -185.54507 -0.00037300198 -0.00041661211 -0.00068113287 -2.1260966e-05 -185.54507 0 28800 -185.54507 -185.54507 -9.3617041e-06 -0.00011634238 -5.7357905e-05 0.00014561518 -185.54507 0 28900 -185.54507 -185.54507 -1.0002297e-07 -6.7425282e-07 1.1721027e-06 -7.9791877e-07 -185.54507 0 29000 -185.54507 -185.54507 -2.8837416e-08 -4.354427e-07 -5.0609816e-07 8.5502861e-07 -185.54507 0 29100 -185.54507 -185.54507 4.5717886e-08 3.9736203e-08 6.066875e-08 3.6748705e-08 -185.54507 0 29171 -185.54507 -185.54507 8.0305722e-10 1.3686101e-09 1.0651507e-10 9.340465e-10 -185.54507 0 Loop time of 7.74039 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545074376 -185.545074428 -185.545074428 Force two-norm initial, final = 0.0020821 7.43557e-12 Force max component initial, final = 0.00177491 5.70704e-12 Final line search alpha, max atom move = 1 5.70704e-12 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0828 | 7.0828 | 7.0828 | 0.0 | 91.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19433 | 0.19433 | 0.19433 | 0.0 | 2.51 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.02 Other | | 0.4618 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 29171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29171 -185.54535 -185.54535 -0.13085479 -0.018965708 -0.3041357 -0.069462964 -185.54535 0 29200 -185.54535 -185.54535 0.0076280475 -0.053816475 0.053188544 0.023512074 -185.54535 0 29300 -185.54535 -185.54535 0.00077872541 0.00052842684 -9.1981373e-05 0.0018997308 -185.54535 0 29400 -185.54535 -185.54535 4.9756571e-05 -0.00015953389 0.0001023025 0.0002065011 -185.54535 0 29500 -185.54535 -185.54535 1.5689186e-06 1.6927824e-06 1.6601883e-06 1.3537852e-06 -185.54535 0 29600 -185.54535 -185.54535 -1.4994053e-09 -6.7921618e-10 -8.9751903e-10 -2.9214808e-09 -185.54535 0 29637 -185.54535 -185.54535 7.5103415e-10 7.5958733e-10 1.1951327e-09 2.9838241e-10 -185.54535 0 Loop time of 5.83592 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.54534836 -185.545348417 -185.545348417 Force two-norm initial, final = 0.00139111 1.08803e-11 Force max component initial, final = 0.00126823 4.98364e-12 Final line search alpha, max atom move = 1 4.98364e-12 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3599 | 5.3599 | 5.3599 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16609 | 0.16609 | 0.16609 | 0.0 | 2.85 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.02 Other | | 0.3088 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 29637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29637 -185.54579 -185.54579 -0.18005696 0.38727477 -0.55675302 -0.37069264 -185.54579 0 29700 -185.54579 -185.54579 0.0028929077 0.0077889863 5.6729501e-06 0.00088406387 -185.54579 0 29800 -185.54579 -185.54579 0.00038682663 0.00025394173 0.00027468919 0.00063184896 -185.54579 0 29900 -185.54579 -185.54579 4.01913e-06 2.8181988e-05 -2.6290355e-06 -1.3495563e-05 -185.54579 0 30000 -185.54579 -185.54579 7.3743419e-08 9.5284601e-08 5.7587025e-08 6.835863e-08 -185.54579 0 30012 -185.54579 -185.54579 -1.0180631e-08 -1.4464444e-08 2.7077586e-09 -1.8785206e-08 -185.54579 0 Loop time of 4.73662 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.54578763 -185.545787729 -185.545787729 Force two-norm initial, final = 0.00328502 3.70228e-09 Force max component initial, final = 0.00232163 8.80788e-10 Final line search alpha, max atom move = 0.5 4.40394e-10 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2609 | 4.2609 | 4.2609 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060003 | 0.060003 | 0.060003 | 0.0 | 1.27 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.02 Other | | 0.4148 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 30012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30012 -185.54639 -185.54639 -0.22900709 0.79261269 -0.80909053 -0.67054342 -185.54639 0 30100 -185.54639 -185.54639 0.0090771024 0.020570286 0.0079917718 -0.0013307507 -185.54639 0 30200 -185.54639 -185.54639 -0.00063800424 -0.011572447 -0.0024245595 0.012082994 -185.54639 0 30300 -185.54639 -185.54639 0.010150843 0.010656805 0.013940668 0.0058550546 -185.54639 0 30400 -185.54639 -185.54639 -0.0089332354 -0.0065815809 -0.00818789 -0.012030235 -185.54639 0 30500 -185.54639 -185.54639 -0.0013646373 -0.00020089642 -0.0021798799 -0.0017131355 -185.54639 0 30530 -185.54639 -185.54639 0.0006110794 0.0011519915 -0.00055248276 0.0012337294 -185.54639 0 Loop time of 6.47147 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.546391448 -185.546391627 -185.546391627 Force two-norm initial, final = 0.00555214 8.49195e-06 Force max component initial, final = 0.00337385 5.14457e-06 Final line search alpha, max atom move = 1 5.14457e-06 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9572 | 5.9572 | 5.9572 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082854 | 0.082854 | 0.082854 | 0.0 | 1.28 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.02 Other | | 0.4301 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 30530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30530 -185.54721 -185.54721 -6.4038445 -3.2039368 -1.0615583 -14.946038 -185.54721 0 30600 -185.54723 -185.54723 0.025896789 0.46082096 -0.20919005 -0.17394054 -185.54723 0 30700 -185.54723 -185.54723 -0.24494355 -0.68080412 -0.27883505 0.22480851 -185.54723 0 30800 -185.54723 -185.54723 -0.050956211 0.12382419 -0.44189126 0.16519844 -185.54723 0 30900 -185.54724 -185.54724 -0.055690442 -0.54161313 0.2266515 0.14789031 -185.54724 0 31000 -185.54724 -185.54724 -0.00055181519 0.019549768 -0.0084087363 -0.012796477 -185.54724 0 31100 -185.54724 -185.54724 0.00040666267 0.00039798954 0.00040668359 0.00041531487 -185.54724 0 31200 -185.54724 -185.54724 -4.7788261e-05 -3.0282984e-05 -2.6745045e-05 -8.6336754e-05 -185.54724 0 31295 -185.54724 -185.54724 -1.0791319e-08 -9.7484482e-08 8.1320202e-08 -1.6209677e-08 -185.54724 0 Loop time of 9.70768 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.547213072 -185.547236256 -185.547236256 Force two-norm initial, final = 0.0640069 1.1968e-09 Force max component initial, final = 0.0623239 4.06487e-10 Final line search alpha, max atom move = 0.5 2.03243e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8261 | 8.8261 | 8.8261 | 0.0 | 90.92 Neigh | 0.05914 | 0.05914 | 0.05914 | 0.0 | 0.61 Comm | 0.17859 | 0.17859 | 0.17859 | 0.0 | 1.84 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.02 Other | | 0.642 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31295 -185.54825 -185.54825 -0.37559496 1.5984862 -1.3177957 -1.4074754 -185.54825 0 31300 -185.54825 -185.54825 -0.81500051 0.037780654 -2.1639951 -0.31878703 -185.54825 0 31400 -185.54825 -185.54825 0.0016103005 -0.0024313967 -0.0051072426 0.012369541 -185.54825 0 31459 -185.54825 -185.54825 0.00017360853 0.00020394759 0.00017088838 0.00014598964 -185.54825 0 Loop time of 2.07496 on 1 procs for 164 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 = -185.54824527 -185.548245758 -185.548245758 Force two-norm initial, final = 0.0105257 1.56545e-06 Force max component initial, final = 0.00666521 8.5039e-07 Final line search alpha, max atom move = 1 8.5039e-07 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8857 | 1.8857 | 1.8857 | 0.0 | 90.88 Neigh | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.07 Comm | 0.028739 | 0.028739 | 0.028739 | 0.0 | 1.39 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.02 Other | | 0.1586 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 31459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31459 -185.54942 -185.54942 -0.42303881 1.999966 -1.5691472 -1.6999353 -185.54942 0 31500 -185.54942 -185.54942 -0.0011961336 -0.0030325871 -0.014899326 0.014343513 -185.54942 0 31600 -185.54942 -185.54942 -0.0071022581 -0.0073417569 -0.010551202 -0.0034138151 -185.54942 0 31700 -185.54942 -185.54942 -0.00065971709 -0.00054765205 -0.0011651242 -0.00026637505 -185.54942 0 31800 -185.54942 -185.54942 -8.761661e-06 -4.4238514e-06 -1.1576441e-05 -1.0284691e-05 -185.54942 0 31814 -185.54942 -185.54942 4.3701257e-09 -7.5899771e-10 -1.5175815e-07 1.6562752e-07 -185.54942 0 Loop time of 4.4384 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.549415188 -185.549415869 -185.549415869 Force two-norm initial, final = 0.0128451 2.49995e-08 Force max component initial, final = 0.00833923 5.94432e-09 Final line search alpha, max atom move = 0.5 2.97216e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.044 | 4.044 | 4.044 | 0.0 | 91.11 Neigh | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.03 Comm | 0.058644 | 0.058644 | 0.058644 | 0.0 | 1.32 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.02 Other | | 0.3334 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 31814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31814 -185.55074 -185.55074 -0.46993438 2.3982311 -1.8199925 -1.9880417 -185.55074 0 31900 -185.55074 -185.55074 0.0029921481 0.0066269381 -0.0085827628 0.010932269 -185.55074 0 32000 -185.55074 -185.55074 0.0042155697 0.0057248407 -0.0053491369 0.012271005 -185.55074 0 32067 -185.55074 -185.55074 2.4010903e-05 4.0845372e-05 3.1468871e-05 -2.8153558e-07 -185.55074 0 Loop time of 3.17957 on 1 procs for 253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.550743083 -185.550743989 -185.550743989 Force two-norm initial, final = 0.015149 5.49132e-07 Force max component initial, final = 0.00999984 1.70309e-07 Final line search alpha, max atom move = 1 1.70309e-07 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8463 | 2.8463 | 2.8463 | 0.0 | 89.52 Neigh | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.69 Comm | 0.069945 | 0.069945 | 0.069945 | 0.0 | 2.20 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.02 Other | | 0.2408 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 32067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32067 -185.55223 -185.55223 -0.51557547 2.7934515 -2.0696393 -2.2705386 -185.55223 0 32100 -185.55223 -185.55223 -0.039200151 -0.057619101 -0.031265915 -0.028715438 -185.55223 0 32200 -185.55223 -185.55223 0.01591584 0.019704862 -0.028765574 0.05680823 -185.55223 0 32300 -185.55223 -185.55223 -0.0019159451 -0.002304597 -0.0013079551 -0.0021352833 -185.55223 0 32400 -185.55223 -185.55223 8.7754324e-06 4.1836212e-06 0.00045810239 -0.00043595972 -185.55223 0 32412 -185.55223 -185.55223 9.8610356e-05 0.00022425631 0.00011812364 -4.6548878e-05 -185.55223 0 Loop time of 4.33944 on 1 procs for 345 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.552225884 -185.552227047 -185.552227047 Force two-norm initial, final = 0.0174312 1.95368e-06 Force max component initial, final = 0.0116477 9.35053e-07 Final line search alpha, max atom move = 1 9.35053e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8492 | 3.8492 | 3.8492 | 0.0 | 88.70 Neigh | 0.02198 | 0.02198 | 0.02198 | 0.0 | 0.51 Comm | 0.078641 | 0.078641 | 0.078641 | 0.0 | 1.81 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.02 Other | | 0.3888 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 32412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32412 -185.55386 -185.55386 -0.55994675 3.1850337 -2.3180804 -2.5467936 -185.55386 0 32500 -185.55386 -185.55386 -0.033180033 -0.0014828395 -0.069411299 -0.02864596 -185.55386 0 32600 -185.55386 -185.55386 0.0059139522 0.020732228 -0.0085615759 0.0055712048 -185.55386 0 32700 -185.55386 -185.55386 -9.5970554e-05 0.0032905814 -0.0040594621 0.00048096901 -185.55386 0 32776 -185.55386 -185.55386 -3.4090737e-05 -3.8522599e-05 -3.6770166e-05 -2.6979445e-05 -185.55386 0 Loop time of 4.55422 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.553860048 -185.553861495 -185.553861495 Force two-norm initial, final = 0.019688 3.10873e-07 Force max component initial, final = 0.0132804 1.60622e-07 Final line search alpha, max atom move = 1 1.60622e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2393 | 4.2393 | 4.2393 | 0.0 | 93.08 Neigh | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.03 Comm | 0.059329 | 0.059329 | 0.059329 | 0.0 | 1.30 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.2532 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 32776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32776 -185.55564 -185.55564 -0.60314401 3.5718965 -2.5654559 -2.8158726 -185.55564 0 32800 -185.55564 -185.55564 0.020593548 0.044604988 -0.0025670243 0.01974268 -185.55564 0 32900 -185.55564 -185.55564 0.00051592825 -0.01009702 -0.011006167 0.022650971 -185.55564 0 33000 -185.55564 -185.55564 7.492299e-05 0.00076208898 -0.00018359371 -0.00035372631 -185.55564 0 33100 -185.55564 -185.55564 0.00050179364 5.2890611e-05 0.00084817364 0.00060431666 -185.55564 0 33200 -185.55564 -185.55564 -1.1599073e-05 -8.8147906e-06 -2.1702107e-05 -4.2803198e-06 -185.55564 0 33238 -185.55564 -185.55564 -2.1247861e-07 2.36052e-08 -5.1248299e-08 -6.0979273e-07 -185.55564 0 Loop time of 5.7625 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.555641555 -185.555643312 -185.555643312 Force two-norm initial, final = 0.0219138 2.59927e-09 Force max component initial, final = 0.0148934 2.54262e-09 Final line search alpha, max atom move = 1 2.54262e-09 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1807 | 5.1807 | 5.1807 | 0.0 | 89.90 Neigh | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.03 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 2.17 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.021304 | 0.021304 | 0.021304 | 0.0 | 0.37 Other | | 0.4337 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 33238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33238 -185.55757 -185.55757 -0.64463143 3.9542928 -2.8111739 -3.0770132 -185.55757 0 33300 -185.55757 -185.55757 0.027323371 0.20663614 -0.19672124 0.072055216 -185.55757 0 33400 -185.55757 -185.55757 -0.010790798 0.011874696 -0.020924268 -0.023322823 -185.55757 0 33500 -185.55757 -185.55757 -9.6049243e-05 -0.00030914414 -2.7013327e-05 4.8009743e-05 -185.55757 0 33553 -185.55757 -185.55757 2.5845258e-05 -4.3716874e-06 5.9685989e-05 2.2221472e-05 -185.55757 0 Loop time of 3.96174 on 1 procs for 315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.557565907 -185.557567998 -185.557567998 Force two-norm initial, final = 0.0241061 3.56654e-07 Force max component initial, final = 0.0164878 2.48869e-07 Final line search alpha, max atom move = 1 2.48869e-07 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6202 | 3.6202 | 3.6202 | 0.0 | 91.38 Neigh | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.04 Comm | 0.097477 | 0.097477 | 0.097477 | 0.0 | 2.46 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.02 Other | | 0.2417 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 33553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33553 -185.55967 -185.55967 -4.7711672 -5.3385693 -4.5944672 -4.3804651 -185.55967 0 33600 -185.55967 -185.55967 -0.014019024 0.039539154 -0.0221614 -0.059434826 -185.55967 0 33700 -185.55967 -185.55967 0.019117047 0.051224562 0.014422776 -0.0082961984 -185.55967 0 33800 -185.55967 -185.55967 -0.0027501249 0.01066634 -0.0046936128 -0.014223102 -185.55967 0 33900 -185.55967 -185.55967 -0.0030436303 -0.0032116319 -0.0041496777 -0.0017695814 -185.55967 0 34000 -185.55967 -185.55967 5.2358741e-05 0.00053552234 0.00035426901 -0.00073271513 -185.55967 0 34100 -185.55967 -185.55967 1.1391503e-07 1.6371836e-07 -1.620159e-06 1.7981858e-06 -185.55967 0 34200 -185.55967 -185.55967 3.9303836e-07 3.2408793e-07 4.2988301e-07 4.2514412e-07 -185.55967 0 34300 -185.55967 -185.55967 -3.963337e-09 1.7511743e-10 -8.1809006e-09 -3.8842277e-09 -185.55967 0 34400 -185.55967 -185.55967 -9.4359435e-10 -2.2080097e-09 -2.1139058e-10 -4.1138281e-10 -185.55967 0 34415 -185.55967 -185.55967 -8.0374091e-10 -9.7993175e-10 -8.5423571e-10 -5.7705525e-10 -185.55967 0 Loop time of 10.8203 on 1 procs for 862 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.559667233 -185.559671537 -185.559671537 Force two-norm initial, final = 0.0348089 7.12722e-12 Force max component initial, final = 0.0222595 4.08582e-12 Final line search alpha, max atom move = 1 4.08582e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7772 | 9.7772 | 9.7772 | 0.0 | 90.36 Neigh | 0.043915 | 0.043915 | 0.043915 | 0.0 | 0.41 Comm | 0.33302 | 0.33302 | 0.33302 | 0.0 | 3.08 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.02 Other | | 0.6641 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 34415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34415 -185.56196 -185.56196 -0.78218423 4.5738562 -3.3280465 -3.5923625 -185.56196 0 34500 -185.56196 -185.56196 0.0036708223 -0.043791249 0.06089051 -0.0060867935 -185.56196 0 34600 -185.56196 -185.56196 -0.0058771135 -0.053896955 0.029402839 0.0068627748 -185.56196 0 34700 -185.56196 -185.56196 0.032605976 0.020553557 0.00544923 0.07181514 -185.56196 0 34758 -185.56196 -185.56196 -0.00026807358 -0.010315244 0.0098481251 -0.0003371022 -185.56196 0 Loop time of 4.32042 on 1 procs for 343 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.561957854 -185.561960679 -185.561960679 Force two-norm initial, final = 0.0281134 6.23728e-05 Force max component initial, final = 0.0190702 4.3007e-05 Final line search alpha, max atom move = 1 4.3007e-05 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9248 | 3.9248 | 3.9248 | 0.0 | 90.84 Neigh | 0.025034 | 0.025034 | 0.025034 | 0.0 | 0.58 Comm | 0.15621 | 0.15621 | 0.15621 | 0.0 | 3.62 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.021067 | 0.021067 | 0.021067 | 0.0 | 0.49 Other | | 0.1932 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34758 -185.56444 -185.56444 -6.9532928 0.50419652 -3.559211 -17.804864 -185.56444 0 34800 -185.56446 -185.56446 0.1154978 0.020708098 -0.019581533 0.34536685 -185.56446 0 34900 -185.56447 -185.56447 0.16419238 -0.20354173 0.34690032 0.34921856 -185.56447 0 35000 -185.56447 -185.56447 0.22958527 0.43993602 0.3431656 -0.094345828 -185.56447 0 35100 -185.56447 -185.56447 0.10246686 0.33445485 0.44671765 -0.47377192 -185.56447 0 35200 -185.56447 -185.56447 0.0075547982 0.023920539 0.012281817 -0.013537962 -185.56447 0 35300 -185.56447 -185.56447 0.054197696 0.048439239 0.05481607 0.059337779 -185.56447 0 35400 -185.56447 -185.56447 0.0024326011 0.013536853 0.0066320905 -0.01287114 -185.56447 0 35500 -185.56447 -185.56447 -0.0010884154 -0.018075664 0.021735596 -0.0069251781 -185.56447 0 35549 -185.56447 -185.56447 -5.7106697e-07 3.2541759e-05 -2.4245843e-05 -1.0009117e-05 -185.56447 0 Loop time of 10.1477 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.564439035 -185.564468271 -185.564468271 Force two-norm initial, final = 0.0759208 5.78507e-07 Force max component initial, final = 0.0742351 1.35669e-07 Final line search alpha, max atom move = 0.5 6.78347e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.054 | 9.054 | 9.054 | 0.0 | 89.22 Neigh | 0.20228 | 0.20228 | 0.20228 | 0.0 | 1.99 Comm | 0.23466 | 0.23466 | 0.23466 | 0.0 | 2.31 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.02 Other | | 0.6548 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 Neighbor list builds = 40 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 : 35549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35549 -185.56709 -185.56709 -0.90458651 5.3012857 -3.818872 -4.1961732 -185.56709 0 35600 -185.56709 -185.56709 -0.0074597799 -0.068588208 0.041733812 0.0044750571 -185.56709 0 35700 -185.56709 -185.56709 -0.00091330915 0.013401079 0.012528719 -0.028669726 -185.56709 0 35800 -185.56709 -185.56709 -0.00030910361 -0.0072969773 -0.0085344341 0.014904101 -185.56709 0 35900 -185.56709 -185.56709 1.1992652e-05 -1.1847769e-06 1.228907e-07 3.7039844e-05 -185.56709 0 36000 -185.56709 -185.56709 1.8073697e-07 1.4736469e-06 -3.6979207e-07 -5.6164391e-07 -185.56709 0 36100 -185.56709 -185.56709 5.2773715e-08 3.6130602e-08 8.4912591e-08 3.7277954e-08 -185.56709 0 36200 -185.56709 -185.56709 5.5126463e-08 7.90377e-09 7.2454116e-08 8.5021502e-08 -185.56709 0 36300 -185.56709 -185.56709 1.9091924e-08 8.8915455e-09 3.4099354e-08 1.4284872e-08 -185.56709 0 36394 -185.56709 -185.56709 9.4485723e-10 8.5911197e-10 8.9789962e-10 1.0775601e-09 -185.56709 0 Loop time of 10.6268 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.56708726 -185.567090941 -185.567090941 Force two-norm initial, final = 0.0325661 7.78683e-12 Force max component initial, final = 0.0221017 4.49253e-12 Final line search alpha, max atom move = 1 4.49253e-12 Iterations, force evaluations = 845 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5804 | 9.5804 | 9.5804 | 0.0 | 90.15 Neigh | 0.0045757 | 0.0045757 | 0.0045757 | 0.0 | 0.04 Comm | 0.3283 | 0.3283 | 0.3283 | 0.0 | 3.09 Output | 0.020772 | 0.020772 | 0.020772 | 0.0 | 0.20 Modify | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.02 Other | | 0.691 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 36394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36394 -185.56991 -185.56991 -5.0561676 -4.089491 -5.6105884 -5.4684236 -185.56991 0 36400 -185.56992 -185.56992 -0.17145108 -0.39323499 -0.57768323 0.45656497 -185.56992 0 36500 -185.56992 -185.56992 0.13204083 0.13957525 -0.1777589 0.43430612 -185.56992 0 36600 -185.56992 -185.56992 0.070043689 0.047619471 0.11804352 0.044468074 -185.56992 0 36700 -185.56992 -185.56992 0.044281984 0.077970985 0.016206103 0.038668863 -185.56992 0 36800 -185.56992 -185.56992 -0.00036039558 -0.0023920746 -0.0013636351 0.0026745229 -185.56992 0 36900 -185.56992 -185.56992 -8.471306e-06 3.6560851e-05 -7.5338829e-05 1.336406e-05 -185.56992 0 37000 -185.56992 -185.56992 -5.4127246e-07 -2.0246957e-07 -6.8944743e-07 -7.3190037e-07 -185.56992 0 37085 -185.56992 -185.56992 1.9740723e-08 5.8727169e-09 2.2581948e-08 3.0767504e-08 -185.56992 0 Loop time of 8.75572 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.569914033 -185.569919774 -185.569919774 Force two-norm initial, final = 0.0371329 4.71128e-10 Force max component initial, final = 0.0233911 1.31716e-10 Final line search alpha, max atom move = 1 1.31716e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9683 | 7.9683 | 7.9683 | 0.0 | 91.01 Neigh | 0.012282 | 0.012282 | 0.012282 | 0.0 | 0.14 Comm | 0.21925 | 0.21925 | 0.21925 | 0.0 | 2.50 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.017783 | 0.017783 | 0.017783 | 0.0 | 0.20 Other | | 0.5379 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37085 -185.57286 -185.57286 -1.0274816 5.8656845 -4.3221737 -4.6259557 -185.57286 0 37100 -185.57286 -185.57286 -1.6218954 -2.4185076 -1.1989328 -1.2482457 -185.57286 0 37200 -185.57286 -185.57286 -0.011655094 0.0016427839 -0.047396597 0.010788532 -185.57286 0 37300 -185.57286 -185.57286 -1.7410221e-07 -4.491617e-05 -3.7987383e-07 4.4773738e-05 -185.57286 0 37400 -185.57286 -185.57286 2.8187832e-07 -5.4906832e-09 2.3066596e-06 -1.455534e-06 -185.57286 0 37480 -185.57286 -185.57286 -1.2679429e-07 8.9271273e-08 4.3045499e-08 -5.1269964e-07 -185.57286 0 Loop time of 5.00057 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.572856745 -185.572861241 -185.572861241 Force two-norm initial, final = 0.0361915 2.3561e-09 Force max component initial, final = 0.0244536 2.13742e-09 Final line search alpha, max atom move = 1 2.13742e-09 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4585 | 4.4585 | 4.4585 | 0.0 | 89.16 Neigh | 0.079913 | 0.079913 | 0.079913 | 0.0 | 1.60 Comm | 0.18335 | 0.18335 | 0.18335 | 0.0 | 3.67 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.02 Other | | 0.2779 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37480 -185.5759 -185.5759 0.97392454 11.76954 -4.5552044 -4.2925621 -185.5759 0 37500 -185.57591 -185.57591 0.054142398 0.15019949 0.043210732 -0.030983027 -185.57591 0 37600 -185.57591 -185.57591 -0.0062074307 -0.0047599126 -4.5072268e-05 -0.013817307 -185.57591 0 37700 -185.57591 -185.57591 0.00052665341 0.00082903851 0.00062020517 0.00013071653 -185.57591 0 37800 -185.57591 -185.57591 0.00012997107 0.00011866826 0.00012841118 0.00014283379 -185.57591 0 37900 -185.57591 -185.57591 -1.5188897e-06 -2.122841e-06 -1.9957181e-07 -2.2342564e-06 -185.57591 0 38000 -185.57591 -185.57591 6.5042831e-08 -1.8877553e-07 4.3600708e-07 -5.2103065e-08 -185.57591 0 38100 -185.57591 -185.57591 2.1410639e-08 -8.532089e-08 1.4978732e-07 -2.3450934e-10 -185.57591 0 38129 -185.57591 -185.57591 -3.4038672e-08 -1.0283419e-07 7.0226353e-08 -6.9508183e-08 -185.57591 0 Loop time of 8.14846 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.575902165 -185.575907358 -185.575907358 Force two-norm initial, final = 0.0556913 6.68956e-10 Force max component initial, final = 0.0490658 4.2868e-10 Final line search alpha, max atom move = 1 4.2868e-10 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3358 | 7.3358 | 7.3358 | 0.0 | 90.03 Neigh | 0.0031049 | 0.0031049 | 0.0031049 | 0.0 | 0.04 Comm | 0.27318 | 0.27318 | 0.27318 | 0.0 | 3.35 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.02 Other | | 0.5348 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 38129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38129 -185.57909 -185.57909 -1.1127051 6.4373291 -4.7837834 -4.9916609 -185.57909 0 38200 -185.57909 -185.57909 0.0085509765 0.25629995 -0.17270189 -0.057945128 -185.57909 0 38300 -185.57909 -185.57909 0.002039582 0.00012946852 0.0019968277 0.0039924498 -185.57909 0 38400 -185.57909 -185.57909 -7.8500598e-05 0.0066364116 -0.0034552426 -0.0034166708 -185.57909 0 38500 -185.57909 -185.57909 9.152651e-06 -5.0884399e-06 1.8604437e-05 1.3941956e-05 -185.57909 0 38524 -185.57909 -185.57909 -3.6444524e-06 7.9854214e-07 -4.2572896e-07 -1.130617e-05 -185.57909 0 Loop time of 4.98415 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.579088034 -185.579093322 -185.579093322 Force two-norm initial, final = 0.0396083 4.87222e-07 Force max component initial, final = 0.0268367 1.30586e-07 Final line search alpha, max atom move = 0.5 6.52931e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5281 | 4.5281 | 4.5281 | 0.0 | 90.85 Neigh | 0.022413 | 0.022413 | 0.022413 | 0.0 | 0.45 Comm | 0.15929 | 0.15929 | 0.15929 | 0.0 | 3.20 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.02 Other | | 0.2734 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38524 -185.58236 -185.58236 -1.1347378 6.7534532 -5.010798 -5.1468685 -185.58236 0 38600 -185.58236 -185.58236 -0.45747404 -0.35475016 -0.53574953 -0.48192242 -185.58236 0 38700 -185.58236 -185.58236 -0.065014234 -0.077597323 0.037852163 -0.15529754 -185.58236 0 38800 -185.58236 -185.58236 0.00057954851 0.0063666199 0.024698553 -0.029326527 -185.58236 0 38900 -185.58236 -185.58236 -0.0095165738 -0.0087945138 -0.014483323 -0.0052718845 -185.58236 0 39000 -185.58236 -185.58236 4.1898759e-05 0.00012604227 -3.7267355e-05 3.6921356e-05 -185.58236 0 39100 -185.58236 -185.58236 5.9337826e-06 7.9082568e-06 5.0355287e-06 4.8575623e-06 -185.58236 0 39200 -185.58236 -185.58236 9.144287e-08 1.1338022e-07 1.0562093e-07 5.5327463e-08 -185.58236 0 39300 -185.58236 -185.58236 1.8128921e-09 2.187918e-08 -4.0862466e-09 -1.2354257e-08 -185.58236 0 39400 -185.58236 -185.58236 -6.2392036e-09 -5.4661631e-10 -8.6200928e-09 -9.5509017e-09 -185.58236 0 39500 -185.58236 -185.58236 2.8066563e-10 1.0424138e-09 1.9972166e-10 -4.0013855e-10 -185.58236 0 39600 -185.58236 -185.58236 -6.1662169e-11 -3.7957087e-11 3.1954625e-10 -4.6657567e-10 -185.58236 0 39625 -185.58236 -185.58236 1.9710468e-10 4.0283547e-10 1.2757103e-10 6.0907544e-11 -185.58236 0 Loop time of 13.8262 on 1 procs for 1101 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.58235758 -185.582363243 -185.582363243 Force two-norm initial, final = 0.041333 1.9126e-12 Force max component initial, final = 0.0281543 1.67929e-12 Final line search alpha, max atom move = 1 1.67929e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.551 | 12.551 | 12.551 | 0.0 | 90.77 Neigh | 0.028147 | 0.028147 | 0.028147 | 0.0 | 0.20 Comm | 0.34533 | 0.34533 | 0.34533 | 0.0 | 2.50 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.0022261 | 0.0022261 | 0.0022261 | 0.0 | 0.02 Other | | 0.8994 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39625 -185.5857 -185.5857 -1.1536366 7.0595508 -5.2345072 -5.2859534 -185.5857 0 39700 -185.58571 -185.58571 -0.26371764 -0.18428128 0.093043325 -0.69991496 -185.58571 0 39800 -185.58571 -185.58571 0.019105311 0.085876954 -0.0052765698 -0.02328445 -185.58571 0 39900 -185.58571 -185.58571 0.014716385 0.0034911886 0.015431858 0.025226109 -185.58571 0 40000 -185.58571 -185.58571 -0.0011217382 -0.001811876 -0.00072279278 -0.00083054568 -185.58571 0 40100 -185.58571 -185.58571 -4.1956997e-05 -2.3226957e-05 -6.2196615e-05 -4.044742e-05 -185.58571 0 40200 -185.58571 -185.58571 -4.0305575e-07 -4.1587861e-07 -4.3102595e-07 -3.6226268e-07 -185.58571 0 40300 -185.58571 -185.58571 -1.0772932e-07 2.5398089e-07 2.9019584e-07 -8.6736469e-07 -185.58571 0 40359 -185.58571 -185.58571 -9.2092134e-09 -3.8807179e-09 -1.6398092e-08 -7.3488301e-09 -185.58571 0 Loop time of 9.24236 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.585701774 -185.585707795 -185.585707795 Force two-norm initial, final = 0.0429885 9.14571e-11 Force max component initial, final = 0.0294301 6.83622e-11 Final line search alpha, max atom move = 1 6.83622e-11 Iterations, force evaluations = 734 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5706 | 8.5706 | 8.5706 | 0.0 | 92.73 Neigh | 0.0076978 | 0.0076978 | 0.0076978 | 0.0 | 0.08 Comm | 0.094573 | 0.094573 | 0.094573 | 0.0 | 1.02 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.24 Other | | 0.5474 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40359 -185.58923 -185.58923 12.97121 20.686357 -4.3160917 22.543365 -185.58923 0 40400 -185.58928 -185.58928 -0.059432717 -0.23105131 -0.24019967 0.29295283 -185.58928 0 40500 -185.58929 -185.58929 0.11983332 0.33381786 0.13871019 -0.11302809 -185.58929 0 40600 -185.5893 -185.5893 -0.5192988 -0.26036103 -0.65318876 -0.64434662 -185.5893 0 40700 -185.5893 -185.5893 -0.10192258 0.48337621 0.087616817 -0.87676076 -185.5893 0 40800 -185.5893 -185.5893 -0.0037693776 0.0082422375 0.009794295 -0.029344665 -185.5893 0 40892 -185.5893 -185.5893 -0.000806442 -0.0011216926 -0.001020007 -0.00027762639 -185.5893 0 Loop time of 7.07009 on 1 procs for 533 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 = -185.58923298 -185.589297989 -185.589297989 Force two-norm initial, final = 0.128937 6.52677e-06 Force max component initial, final = 0.0939785 4.67614e-06 Final line search alpha, max atom move = 1 4.67614e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.905 | 5.905 | 5.905 | 0.0 | 83.52 Neigh | 0.50707 | 0.50707 | 0.50707 | 0.0 | 7.17 Comm | 0.28077 | 0.28077 | 0.28077 | 0.0 | 3.97 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.021502 | 0.021502 | 0.021502 | 0.0 | 0.30 Other | | 0.3556 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40892 -185.59293 -185.59293 -1.2989786 7.4994192 -5.6437489 -5.7526061 -185.59293 0 40900 -185.59293 -185.59293 0.15907371 0.0055031632 0.12700116 0.3447168 -185.59293 0 41000 -185.59293 -185.59293 0.020943754 0.056948905 0.027602378 -0.021720021 -185.59293 0 41100 -185.59293 -185.59293 -0.033045862 -0.045640572 -0.030659862 -0.022837152 -185.59293 0 41200 -185.59293 -185.59293 0.0023265201 0.002139696 0.0010184945 0.0038213698 -185.59293 0 41300 -185.59293 -185.59293 -0.00027009172 -0.00065597647 0.00031391322 -0.0004682119 -185.59293 0 41349 -185.59293 -185.59293 -0.00029446831 0.00017575349 -0.00066307132 -0.0003960871 -185.59293 0 Loop time of 5.76944 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 = -185.59292533 -185.59293214 -185.59293214 Force two-norm initial, final = 0.0461359 3.36961e-06 Force max component initial, final = 0.0312669 2.76456e-06 Final line search alpha, max atom move = 1 2.76456e-06 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1301 | 5.1301 | 5.1301 | 0.0 | 88.92 Neigh | 0.0092616 | 0.0092616 | 0.0092616 | 0.0 | 0.16 Comm | 0.22353 | 0.22353 | 0.22353 | 0.0 | 3.87 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.02 Other | | 0.4055 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41349 -185.5966 -185.5966 -1.3063776 7.7729658 -5.8547603 -5.8373384 -185.5966 0 41400 -185.59661 -185.59661 0.025953423 0.070762927 0.017479311 -0.010381969 -185.59661 0 41500 -185.59661 -185.59661 -0.10234121 -0.0041635791 -0.15021412 -0.15264595 -185.59661 0 41600 -185.59661 -185.59661 0.042611165 -0.0043382941 0.061582803 0.070588987 -185.59661 0 41700 -185.59661 -185.59661 -0.0086975594 -0.0086739366 -0.0086247636 -0.0087939781 -185.59661 0 41800 -185.59661 -185.59661 -0.00087948278 4.0006178e-05 -0.0015845115 -0.0010939431 -185.59661 0 41841 -185.59661 -185.59661 9.4093295e-05 0.00012564406 0.00028314365 -0.00012650783 -185.59661 0 Loop time of 6.2057 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.596601602 -185.596608695 -185.596608695 Force two-norm initial, final = 0.047551 1.40415e-06 Force max component initial, final = 0.032407 1.18051e-06 Final line search alpha, max atom move = 1 1.18051e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5515 | 5.5515 | 5.5515 | 0.0 | 89.46 Neigh | 0.0091922 | 0.0091922 | 0.0091922 | 0.0 | 0.15 Comm | 0.20098 | 0.20098 | 0.20098 | 0.0 | 3.24 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.02 Other | | 0.4428 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22529 ave 22529 max 22529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22529 Ave neighs/atom = 194.216 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41841 -185.60031 -185.60031 -1.3101918 8.0330373 -6.0610174 -5.9025953 -185.60031 0 41900 -185.60032 -185.60032 -0.045378554 -0.055546315 -0.034412263 -0.046177083 -185.60032 0 42000 -185.60032 -185.60032 -0.062582273 -0.16197165 -0.067375975 0.041600808 -185.60032 0 42100 -185.60032 -185.60032 0.0016289329 -0.0004116044 0.0085275915 -0.0032291882 -185.60032 0 42200 -185.60032 -185.60032 0.034752865 0.035747873 0.045116075 0.023394647 -185.60032 0 42300 -185.60032 -185.60032 8.0775637e-06 -7.7197134e-06 -0.00011652616 0.00014847856 -185.60032 0 42400 -185.60032 -185.60032 5.7303227e-08 3.2819211e-08 3.3224778e-07 -1.9315732e-07 -185.60032 0 42500 -185.60032 -185.60032 4.5187657e-08 -8.4972971e-08 -2.5604974e-07 4.7658568e-07 -185.60032 0 42558 -185.60032 -185.60032 -1.380411e-09 -2.4261364e-09 9.5917288e-11 -1.8110138e-09 -185.60032 0 Loop time of 9.01442 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.600309157 -185.600316492 -185.600316492 Force two-norm initial, final = 0.0488789 1.63021e-11 Force max component initial, final = 0.0334909 1.01143e-11 Final line search alpha, max atom move = 1 1.01143e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1825 | 8.1825 | 8.1825 | 0.0 | 90.77 Neigh | 0.10585 | 0.10585 | 0.10585 | 0.0 | 1.17 Comm | 0.036525 | 0.036525 | 0.036525 | 0.0 | 0.41 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.021881 | 0.021881 | 0.021881 | 0.0 | 0.24 Other | | 0.6674 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22545 ave 22545 max 22545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22545 Ave neighs/atom = 194.353 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42558 -185.60404 -185.60404 -1.3106333 8.280338 -6.2640808 -5.9481572 -185.60404 0 42600 -185.60404 -185.60404 0.0061652292 -0.043901834 -0.4805496 0.54294712 -185.60404 0 42700 -185.60404 -185.60404 0.036672971 -0.0043949217 0.053662364 0.060751471 -185.60404 0 42800 -185.60404 -185.60404 0.0018127366 0.0036282377 0.0017690245 4.0947533e-05 -185.60404 0 42900 -185.60404 -185.60404 0.00072464362 0.00092881295 -0.00091493238 0.0021600503 -185.60404 0 42988 -185.60404 -185.60404 3.5457741e-07 -1.2572162e-06 2.1845314e-06 1.3641701e-07 -185.60404 0 Loop time of 5.41937 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.604036365 -185.604043906 -185.604043906 Force two-norm initial, final = 0.0501256 3.30925e-08 Force max component initial, final = 0.0345215 9.10775e-09 Final line search alpha, max atom move = 0.5 4.55387e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8976 | 4.8976 | 4.8976 | 0.0 | 90.37 Neigh | 0.0076301 | 0.0076301 | 0.0076301 | 0.0 | 0.14 Comm | 0.14029 | 0.14029 | 0.14029 | 0.0 | 2.59 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.02 Other | | 0.3729 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22553 ave 22553 max 22553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22553 Ave neighs/atom = 194.422 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42988 -185.60777 -185.60777 -1.3069849 8.5145196 -6.4621857 -5.9732887 -185.60777 0 43000 -185.60778 -185.60778 -0.42325465 -0.95656319 -1.9143039 1.6011031 -185.60778 0 43100 -185.60778 -185.60778 -0.0025535022 -0.039217466 -0.020968092 0.052525052 -185.60778 0 43200 -185.60778 -185.60778 0.01056026 0.06207281 0.032827072 -0.063219103 -185.60778 0 43300 -185.60778 -185.60778 0.0036442119 0.0010850691 -0.013065377 0.022912943 -185.60778 0 43400 -185.60778 -185.60778 -5.4215492e-06 4.7931927e-06 -2.2243228e-05 1.1853882e-06 -185.60778 0 43443 -185.60778 -185.60778 -8.1549263e-05 -7.8321934e-05 -7.2713314e-05 -9.3612541e-05 -185.60778 0 Loop time of 5.73869 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.60777115 -185.607778855 -185.607778855 Force two-norm initial, final = 0.0512856 5.93299e-07 Force max component initial, final = 0.0354975 3.90281e-07 Final line search alpha, max atom move = 1 3.90281e-07 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3542 | 5.3542 | 5.3542 | 0.0 | 93.30 Neigh | 0.069241 | 0.069241 | 0.069241 | 0.0 | 1.21 Comm | 0.096781 | 0.096781 | 0.096781 | 0.0 | 1.69 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.02 Other | | 0.2173 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22553 ave 22553 max 22553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22553 Ave neighs/atom = 194.422 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43443 -185.6115 -185.6115 -1.2992874 8.7348354 -6.6554381 -5.9772595 -185.6115 0 43500 -185.61151 -185.61151 0.33081461 0.28174194 0.76306939 -0.052367495 -185.61151 0 43600 -185.61151 -185.61151 0.022673625 0.024016984 0.03309487 0.010909022 -185.61151 0 43700 -185.61151 -185.61151 -3.6243355e-05 -1.458822e-05 -5.7951689e-05 -3.6190156e-05 -185.61151 0 43779 -185.61151 -185.61151 2.4726506e-05 2.2674953e-05 3.2247842e-05 1.9256721e-05 -185.61151 0 Loop time of 4.26608 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.611500991 -185.611508816 -185.611508816 Force two-norm initial, final = 0.0523568 1.87908e-07 Force max component initial, final = 0.0364156 1.34445e-07 Final line search alpha, max atom move = 1 1.34445e-07 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8732 | 3.8732 | 3.8732 | 0.0 | 90.79 Neigh | 0.064732 | 0.064732 | 0.064732 | 0.0 | 1.52 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 2.80 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.02 Other | | 0.208 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22553 ave 22553 max 22553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22553 Ave neighs/atom = 194.422 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43779 -185.61521 -185.61521 -1.2871397 8.9409955 -6.8433187 -5.9590959 -185.61521 0 43800 -185.61522 -185.61522 0.40668533 0.89257033 -0.71015778 1.0376434 -185.61522 0 43900 -185.61522 -185.61522 -0.086284899 -0.18054113 -0.10007726 0.021763695 -185.61522 0 44000 -185.61522 -185.61522 -0.014236288 0.0031362144 0.03070045 -0.076545529 -185.61522 0 44100 -185.61522 -185.61522 -0.025966362 -0.065837236 -0.057627813 0.045565962 -185.61522 0 44200 -185.61522 -185.61522 -0.00096178985 -0.00091506777 -0.00074296108 -0.0012273407 -185.61522 0 44300 -185.61522 -185.61522 -0.00015647137 -0.00020840513 -0.00018961833 -7.1390663e-05 -185.61522 0 44400 -185.61522 -185.61522 2.3607599e-08 -3.8324238e-07 -2.8819065e-07 7.4225582e-07 -185.61522 0 44500 -185.61522 -185.61522 -1.8832386e-10 6.2542107e-09 1.1915886e-09 -8.010771e-09 -185.61522 0 44600 -185.61522 -185.61522 -3.4615007e-10 6.7426123e-11 -3.4854705e-10 -7.5732928e-10 -185.61522 0 44662 -185.61522 -185.61522 3.459955e-10 3.3122185e-10 2.7472985e-10 4.3203479e-10 -185.61522 0 Loop time of 11.1715 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 = -185.61521294 -185.615220838 -185.615220838 Force two-norm initial, final = 0.0533365 2.85905e-12 Force max component initial, final = 0.0372746 1.80116e-12 Final line search alpha, max atom move = 1 1.80116e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.182 | 10.182 | 10.182 | 0.0 | 91.14 Neigh | 0.029679 | 0.029679 | 0.029679 | 0.0 | 0.27 Comm | 0.30223 | 0.30223 | 0.30223 | 0.0 | 2.71 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.022219 | 0.022219 | 0.022219 | 0.0 | 0.20 Other | | 0.6351 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22553 ave 22553 max 22553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22553 Ave neighs/atom = 194.422 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44662 -185.61889 -185.61889 -1.2707367 9.132162 -7.025879 -5.918493 -185.61889 0 44700 -185.6189 -185.6189 -0.37645918 -0.4517856 -0.42010724 -0.25748471 -185.6189 0 44800 -185.6189 -185.6189 -0.051513732 -0.02063134 -0.070198414 -0.063711443 -185.6189 0 44900 -185.6189 -185.6189 -0.0062662548 -0.0085279013 -0.025328352 0.015057489 -185.6189 0 44987 -185.6189 -185.6189 0.00100838 0.0019287128 0.0019574725 -0.00086104546 -185.6189 0 Loop time of 4.12928 on 1 procs for 325 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.618893638 -185.61890156 -185.61890156 Force two-norm initial, final = 0.0542234 1.965e-05 Force max component initial, final = 0.0380712 8.16078e-06 Final line search alpha, max atom move = 1 8.16078e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7663 | 3.7663 | 3.7663 | 0.0 | 91.21 Neigh | 0.0076759 | 0.0076759 | 0.0076759 | 0.0 | 0.19 Comm | 0.074169 | 0.074169 | 0.074169 | 0.0 | 1.80 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.02 Other | | 0.2804 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22553 ave 22553 max 22553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22553 Ave neighs/atom = 194.422 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44987 -185.62253 -185.62253 -1.2487956 9.3098734 -7.2007158 -5.8555445 -185.62253 0 45000 -185.62254 -185.62254 -0.52527611 -0.63904056 -0.54708043 -0.38970734 -185.62254 0 45100 -185.62254 -185.62254 0.02162776 0.054094154 0.090057316 -0.079268191 -185.62254 0 45200 -185.62254 -185.62254 -0.030867834 -0.036969269 0.041901109 -0.097535342 -185.62254 0 45300 -185.62254 -185.62254 -0.0038668682 -0.018079703 0.0449516 -0.038472501 -185.62254 0 45400 -185.62254 -185.62254 0.0045719826 0.0043076285 0.0051305353 0.0042777839 -185.62254 0 45500 -185.62254 -185.62254 0.00069316358 0.00057511766 0.00092927827 0.00057509481 -185.62254 0 45600 -185.62254 -185.62254 3.3008376e-06 4.3696439e-06 -5.5161714e-06 1.104904e-05 -185.62254 0 45700 -185.62254 -185.62254 -1.7426641e-08 -3.2911293e-07 -2.8646984e-07 5.6330284e-07 -185.62254 0 45705 -185.62254 -185.62254 -1.3242026e-09 -1.6085804e-08 -1.6795618e-08 2.8908814e-08 -185.62254 0 Loop time of 9.04037 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.622529328 -185.622537227 -185.622537227 Force two-norm initial, final = 0.0550185 4.63029e-10 Force max component initial, final = 0.0388116 1.20519e-10 Final line search alpha, max atom move = 1 1.20519e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1629 | 8.1629 | 8.1629 | 0.0 | 90.29 Neigh | 0.0076697 | 0.0076697 | 0.0076697 | 0.0 | 0.08 Comm | 0.25288 | 0.25288 | 0.25288 | 0.0 | 2.80 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.02 Other | | 0.6152 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22553 ave 22553 max 22553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22553 Ave neighs/atom = 194.422 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45705 -185.62611 -185.62611 -1.2242592 9.467826 -7.3734795 -5.767124 -185.62611 0 45800 -185.62611 -185.62611 0.038118956 0.12150624 0.016631444 -0.023780816 -185.62611 0 45900 -185.62611 -185.62611 0.0045033847 0.00663469 -0.00078571288 0.007661177 -185.62611 0 45905 -185.62611 -185.62611 -0.00074635501 -5.9411758e-05 -0.0079691245 0.0057894713 -185.62611 0 Loop time of 2.56188 on 1 procs for 200 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 = -185.626105899 -185.626113718 -185.626113718 Force two-norm initial, final = 0.0557119 4.24684e-05 Force max component initial, final = 0.0394697 3.3223e-05 Final line search alpha, max atom move = 1 3.3223e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3859 | 2.3859 | 2.3859 | 0.0 | 93.13 Neigh | 0.009249 | 0.009249 | 0.009249 | 0.0 | 0.36 Comm | 0.043484 | 0.043484 | 0.043484 | 0.0 | 1.70 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.02 Other | | 0.1228 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22553 ave 22553 max 22553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22553 Ave neighs/atom = 194.422 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45905 -185.62962 -185.62962 10.988546 17.518038 -6.4021302 21.849729 -185.62962 0 46000 -185.62967 -185.62967 -3.5585385 -3.4461827 -3.9132736 -3.3161593 -185.62967 0 46100 -185.62968 -185.62968 0.12795661 0.24526113 0.6508087 -0.51220002 -185.62968 0 46200 -185.62968 -185.62968 0.012337264 -0.025929497 0.0055387937 0.057402495 -185.62968 0 46300 -185.62968 -185.62968 -0.11113049 -0.17534464 -0.13366258 -0.024384262 -185.62968 0 46400 -185.62968 -185.62968 0.0088470425 0.014033332 0.014669191 -0.0021613955 -185.62968 0 46500 -185.62968 -185.62968 0.011425409 0.066371614 0.047316905 -0.079412292 -185.62968 0 46600 -185.62968 -185.62968 0.0027168456 0.027073846 0.0092557264 -0.028179036 -185.62968 0 46700 -185.62968 -185.62968 6.9950061e-06 -0.00093032771 0.0002529184 0.00069839432 -185.62968 0 46800 -185.62968 -185.62968 -8.8255514e-05 -0.00014170469 -3.732164e-05 -8.5740211e-05 -185.62968 0 46900 -185.62968 -185.62968 4.7131544e-06 2.4766459e-05 4.1879432e-05 -5.2506428e-05 -185.62968 0 47000 -185.62968 -185.62968 3.8760331e-07 3.3788314e-07 2.2806493e-07 5.9686186e-07 -185.62968 0 47089 -185.62968 -185.62968 -4.9294616e-10 -6.6792624e-10 -5.3919147e-10 -2.7172078e-10 -185.62968 0 Loop time of 15.5584 on 1 procs for 1184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.629615437 -185.629680715 -185.629680715 Force two-norm initial, final = 0.119911 6.40875e-12 Force max component initial, final = 0.0910867 2.78446e-12 Final line search alpha, max atom move = 1 2.78446e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.487 | 13.487 | 13.487 | 0.0 | 86.68 Neigh | 0.43105 | 0.43105 | 0.43105 | 0.0 | 2.77 Comm | 0.57029 | 0.57029 | 0.57029 | 0.0 | 3.67 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.00244 | 0.00244 | 0.00244 | 0.0 | 0.02 Other | | 1.068 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22545 ave 22545 max 22545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22545 Ave neighs/atom = 194.353 Neighbor list builds = 135 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 : 47089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47089 -185.63321 -185.63321 -1.2453093 9.6742291 -7.6600215 -5.7501355 -185.63321 0 47100 -185.63322 -185.63322 2.9700273 3.1642941 2.4755661 3.2702218 -185.63322 0 47200 -185.63322 -185.63322 0.05192109 -0.11150976 -0.0072711935 0.27454422 -185.63322 0 47300 -185.63322 -185.63322 -0.00065015236 -0.0010342442 -0.00028677331 -0.00062943961 -185.63322 0 47400 -185.63322 -185.63322 -1.639657e-06 -1.6129876e-05 4.6430478e-06 6.567857e-06 -185.63322 0 47500 -185.63322 -185.63322 -4.8049627e-07 -8.7827506e-07 -1.5620802e-07 -4.0700571e-07 -185.63322 0 47599 -185.63322 -185.63322 -4.8675899e-10 1.6626086e-10 2.5362563e-09 -4.1627941e-09 -185.63322 0 Loop time of 6.38542 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.633210687 -185.63321834 -185.63321834 Force two-norm initial, final = 0.0569448 2.46356e-11 Force max component initial, final = 0.0403334 1.73556e-11 Final line search alpha, max atom move = 1 1.73556e-11 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7464 | 5.7464 | 5.7464 | 0.0 | 89.99 Neigh | 0.0076697 | 0.0076697 | 0.0076697 | 0.0 | 0.12 Comm | 0.21345 | 0.21345 | 0.21345 | 0.0 | 3.34 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.02 Other | | 0.4167 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22545 ave 22545 max 22545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22545 Ave neighs/atom = 194.353 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47599 -185.63665 -185.63665 -1.2052888 9.782446 -7.810488 -5.5878244 -185.63665 0 47600 -185.63665 -185.63665 1.4436523 1.2925104 0.28364421 2.7548023 -185.63665 0 47700 -185.63665 -185.63665 0.082324598 -0.023190279 0.041599219 0.22856485 -185.63665 0 47800 -185.63665 -185.63665 -0.02541824 -0.015363487 -0.050687986 -0.010203245 -185.63665 0 47900 -185.63665 -185.63665 -0.00018722703 -0.00016625545 -0.00011545449 -0.00027997115 -185.63665 0 47975 -185.63665 -185.63665 -1.4245179e-07 -1.124699e-05 1.0869319e-05 -4.9684495e-08 -185.63665 0 Loop time of 4.76482 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.636645124 -185.636652549 -185.636652549 Force two-norm initial, final = 0.057329 4.45757e-07 Force max component initial, final = 0.0407841 1.11724e-07 Final line search alpha, max atom move = 0.5 5.58619e-08 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2368 | 4.2368 | 4.2368 | 0.0 | 88.92 Neigh | 0.069039 | 0.069039 | 0.069039 | 0.0 | 1.45 Comm | 0.13775 | 0.13775 | 0.13775 | 0.0 | 2.89 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.02 Other | | 0.3203 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47975 -185.63996 -185.63996 -1.1603257 9.8729319 -7.9539042 -5.4000046 -185.63996 0 48000 -185.63997 -185.63997 1.2111349 0.32489929 2.101222 1.2072834 -185.63997 0 48100 -185.63997 -185.63997 0.027061493 -0.0010093996 0.053048189 0.029145691 -185.63997 0 48200 -185.63997 -185.63997 0.0085220464 -0.017863591 0.080433539 -0.037003808 -185.63997 0 48300 -185.63997 -185.63997 0.0056648618 -0.0026995687 0.021391648 -0.0016974941 -185.63997 0 48400 -185.63997 -185.63997 0.00094484481 0.0024649546 0.0038260708 -0.003456491 -185.63997 0 48500 -185.63997 -185.63997 1.8120577e-07 -2.7281936e-06 -1.933021e-06 5.2048319e-06 -185.63997 0 48600 -185.63997 -185.63997 1.5701805e-08 2.1209677e-08 -8.6386711e-08 1.1228245e-07 -185.63997 0 48635 -185.63997 -185.63997 -2.0429916e-07 -4.1033519e-07 -1.6814458e-07 -3.4417713e-08 -185.63997 0 Loop time of 8.32631 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.63996095 -185.639968103 -185.639968103 Force two-norm initial, final = 0.0576163 1.8569e-09 Force max component initial, final = 0.041161 1.71059e-09 Final line search alpha, max atom move = 1 1.71059e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5218 | 7.5218 | 7.5218 | 0.0 | 90.34 Neigh | 0.048566 | 0.048566 | 0.048566 | 0.0 | 0.58 Comm | 0.26225 | 0.26225 | 0.26225 | 0.0 | 3.15 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.02 Other | | 0.4921 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48635 -185.64314 -185.64314 -1.1103607 9.9452953 -8.0900326 -5.1863448 -185.64314 0 48700 -185.64315 -185.64315 0.0065689205 -0.10811445 0.064498274 0.063322942 -185.64315 0 48800 -185.64315 -185.64315 0.00093246603 0.0089991785 -0.00056065891 -0.0056411215 -185.64315 0 48900 -185.64315 -185.64315 0.000570769 0.00029321999 0.00083095622 0.00058813078 -185.64315 0 49000 -185.64315 -185.64315 3.6311196e-06 2.8722436e-05 -1.0608281e-05 -7.2207962e-06 -185.64315 0 49056 -185.64315 -185.64315 3.799944e-07 2.3899532e-07 4.7222273e-07 4.2876516e-07 -185.64315 0 Loop time of 5.33215 on 1 procs for 421 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 = -185.643142711 -185.64314955 -185.64314955 Force two-norm initial, final = 0.0578079 4.64785e-09 Force max component initial, final = 0.0414622 1.96879e-09 Final line search alpha, max atom move = 1 1.96879e-09 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6846 | 4.6846 | 4.6846 | 0.0 | 87.86 Neigh | 0.064876 | 0.064876 | 0.064876 | 0.0 | 1.22 Comm | 0.20134 | 0.20134 | 0.20134 | 0.0 | 3.78 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.02 Other | | 0.3804 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49056 -185.64617 -185.64617 -1.0553475 9.9991076 -8.2185744 -4.9465759 -185.64617 0 49100 -185.64618 -185.64618 -0.67671645 -0.99338626 -0.21008175 -0.82668135 -185.64618 0 49200 -185.64618 -185.64618 0.0022968931 0.0033998797 -0.0049722936 0.008463093 -185.64618 0 49263 -185.64618 -185.64618 -0.01061311 -0.011506895 -0.0086768395 -0.011655595 -185.64618 0 Loop time of 2.6396 on 1 procs for 207 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.64617478 -185.646181264 -185.646181264 Force two-norm initial, final = 0.0579055 8.96564e-05 Force max component initial, final = 0.0416862 4.85927e-05 Final line search alpha, max atom move = 1 4.85927e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.386 | 2.386 | 2.386 | 0.0 | 90.39 Neigh | 0.0076671 | 0.0076671 | 0.0076671 | 0.0 | 0.29 Comm | 0.063993 | 0.063993 | 0.063993 | 0.0 | 2.42 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.02 Other | | 0.1814 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49263 -185.64904 -185.64904 -1.0058735 10.022583 -8.3480273 -4.692176 -185.64904 0 49300 -185.64905 -185.64905 -0.0724303 -0.061399739 0.36253032 -0.51842148 -185.64905 0 49400 -185.64905 -185.64905 0.0065806159 0.02811727 -0.0061771744 -0.0021982477 -185.64905 0 49463 -185.64905 -185.64905 -0.00084952116 0.0010176045 -0.0012655235 -0.0023006446 -185.64905 0 Loop time of 2.54999 on 1 procs for 200 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.64904142 -185.649047511 -185.649047511 Force two-norm initial, final = 0.0579153 1.25481e-05 Force max component initial, final = 0.0417837 9.59139e-06 Final line search alpha, max atom move = 1 9.59139e-06 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2298 | 2.2298 | 2.2298 | 0.0 | 87.44 Neigh | 0.026628 | 0.026628 | 0.026628 | 0.0 | 1.04 Comm | 0.067787 | 0.067787 | 0.067787 | 0.0 | 2.66 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.02 Other | | 0.2252 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 49463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49463 -185.65173 -185.65173 -0.93091873 10.050716 -8.4531838 -4.390288 -185.65173 0 49500 -185.65173 -185.65173 0.12470895 0.14839684 0.084574332 0.14115569 -185.65173 0 49600 -185.65173 -185.65173 -0.015302254 -0.04829889 0.021369528 -0.018977399 -185.65173 0 49700 -185.65173 -185.65173 2.9237611e-05 6.5829846e-05 -0.00013090313 0.00015278611 -185.65173 0 49800 -185.65173 -185.65173 0.00010085916 -2.417496e-05 0.00047886786 -0.00015211541 -185.65173 0 49900 -185.65173 -185.65173 -1.120011e-05 -3.356828e-06 -2.1096782e-05 -9.1467211e-06 -185.65173 0 50000 -185.65173 -185.65173 1.6499181e-07 6.2905254e-07 -5.7529958e-07 4.4122248e-07 -185.65173 0 50094 -185.65173 -185.65173 3.0285906e-08 -9.1195077e-08 1.2630979e-07 5.5743e-08 -185.65173 0 Loop time of 7.91145 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.651726766 -185.651732459 -185.651732459 Force two-norm initial, final = 0.057839 7.56039e-10 Force max component initial, final = 0.0419006 5.26599e-10 Final line search alpha, max atom move = 1 5.26599e-10 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0756 | 7.0756 | 7.0756 | 0.0 | 89.43 Neigh | 0.041293 | 0.041293 | 0.041293 | 0.0 | 0.52 Comm | 0.21157 | 0.21157 | 0.21157 | 0.0 | 2.67 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.021657 | 0.021657 | 0.021657 | 0.0 | 0.27 Other | | 0.5611 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 50094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50094 -185.65421 -185.65421 -0.85978329 10.045819 -8.5561938 -4.0689747 -185.65421 0 50100 -185.65422 -185.65422 -1.8002633 -1.230376 -1.8995858 -2.2708282 -185.65422 0 50200 -185.65422 -185.65422 0.0040721692 -0.021329576 0.059486887 -0.025940803 -185.65422 0 50300 -185.65422 -185.65422 0.00028943406 0.0029957992 0.00034385476 -0.0024713518 -185.65422 0 50400 -185.65422 -185.65422 1.3309987e-05 -2.9435825e-05 5.1480291e-05 1.7885495e-05 -185.65422 0 50463 -185.65422 -185.65422 3.024023e-08 -3.1460224e-06 -2.9152225e-06 6.1519656e-06 -185.65422 0 Loop time of 4.64414 on 1 procs for 369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.65421499 -185.654220263 -185.654220263 Force two-norm initial, final = 0.0576636 9.80106e-08 Force max component initial, final = 0.0418799 2.68976e-08 Final line search alpha, max atom move = 0.5 1.34488e-08 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2608 | 4.2608 | 4.2608 | 0.0 | 91.75 Neigh | 0.0046792 | 0.0046792 | 0.0046792 | 0.0 | 0.10 Comm | 0.09606 | 0.09606 | 0.09606 | 0.0 | 2.07 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.02 Other | | 0.2817 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50463 -185.65649 -185.65649 -0.78441812 10.022174 -8.6519262 -3.7235018 -185.65649 0 50500 -185.65649 -185.65649 -0.082738264 -0.27748391 0.03348697 -0.0042178556 -185.65649 0 50600 -185.6565 -185.6565 -0.005902665 -0.0073067882 -0.0092119798 -0.0011892271 -185.6565 0 50700 -185.6565 -185.6565 -4.4756663e-05 0.00021458025 -1.8968763e-05 -0.00032988147 -185.6565 0 50800 -185.6565 -185.6565 1.9991347e-05 2.7214844e-05 2.4911446e-05 7.8477514e-06 -185.6565 0 50822 -185.6565 -185.6565 -3.2164879e-08 -7.3608117e-08 -8.7950424e-08 6.5063905e-08 -185.6565 0 Loop time of 4.54357 on 1 procs for 359 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.656490272 -185.656495111 -185.656495111 Force two-norm initial, final = 0.057419 4.71632e-08 Force max component initial, final = 0.041781 1.05488e-08 Final line search alpha, max atom move = 0.5 5.27438e-09 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0019 | 4.0019 | 4.0019 | 0.0 | 88.08 Neigh | 0.0046511 | 0.0046511 | 0.0046511 | 0.0 | 0.10 Comm | 0.15291 | 0.15291 | 0.15291 | 0.0 | 3.37 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.3832 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50822 -185.65854 -185.65854 -0.7040065 9.9785496 -8.7388723 -3.3516968 -185.65854 0 50900 -185.65854 -185.65854 -0.0010725616 0.00032287822 -0.0034793011 -6.1262062e-05 -185.65854 0 51000 -185.65854 -185.65854 -0.00036127391 -0.0005030788 2.4831056e-06 -0.00058322603 -185.65854 0 51098 -185.65854 -185.65854 -0.0003195248 -0.0019019327 0.0013606688 -0.00041731049 -185.65854 0 Loop time of 3.48676 on 1 procs for 276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.658536871 -185.658541279 -185.658541279 Force two-norm initial, final = 0.0571018 1.00788e-05 Force max component initial, final = 0.0415989 7.92829e-06 Final line search alpha, max atom move = 1 7.92829e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0856 | 3.0856 | 3.0856 | 0.0 | 88.49 Neigh | 0.061547 | 0.061547 | 0.061547 | 0.0 | 1.77 Comm | 0.095437 | 0.095437 | 0.095437 | 0.0 | 2.74 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.02 Other | | 0.2435 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51098 -185.66034 -185.66034 -0.61891998 9.912871 -8.8154682 -2.9541628 -185.66034 0 51100 -185.66034 -185.66034 -0.27151821 -0.50069713 -0.28026835 -0.033589154 -185.66034 0 51200 -185.66034 -185.66034 0.00034584453 -0.0093546545 0.0018987199 0.0084934681 -185.66034 0 51300 -185.66034 -185.66034 -0.00085562334 -0.0019399554 -0.00066794404 4.1029454e-05 -185.66034 0 51400 -185.66034 -185.66034 -5.8927202e-05 0.00014262926 -0.00049736833 0.00017795746 -185.66034 0 51468 -185.66034 -185.66034 2.6730003e-09 2.4535108e-07 8.8784752e-08 -3.2611683e-07 -185.66034 0 Loop time of 4.63888 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.660339206 -185.660343196 -185.660343196 Force two-norm initial, final = 0.0567105 7.19229e-09 Force max component initial, final = 0.0413248 1.80646e-09 Final line search alpha, max atom move = 0.5 9.03232e-10 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1962 | 4.1962 | 4.1962 | 0.0 | 90.46 Neigh | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.03 Comm | 0.092348 | 0.092348 | 0.092348 | 0.0 | 1.99 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.3479 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 51468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51468 -185.66188 -185.66188 -0.52827383 9.8307749 -8.8856328 -2.5299636 -185.66188 0 51500 -185.66189 -185.66189 0.084773536 0.092526912 0.061750999 0.1000427 -185.66189 0 51600 -185.66189 -185.66189 -0.0021987128 0.0042757628 -0.0069857125 -0.0038861887 -185.66189 0 51700 -185.66189 -185.66189 -2.6154326e-05 -1.8813368e-05 -1.7164466e-05 -4.2485143e-05 -185.66189 0 51800 -185.66189 -185.66189 -1.5941478e-06 -1.6819481e-06 -1.4221031e-06 -1.6783923e-06 -185.66189 0 51900 -185.66189 -185.66189 -1.2465051e-08 -2.63286e-07 1.723505e-07 5.3540348e-08 -185.66189 0 52000 -185.66189 -185.66189 -1.184352e-10 1.7742652e-09 -1.6106876e-09 -5.1888321e-10 -185.66189 0 52009 -185.66189 -185.66189 -1.8109835e-09 1.3255384e-09 -8.4307894e-10 -5.9154099e-09 -185.66189 0 Loop time of 6.79918 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.661881917 -185.661885508 -185.661885508 Force two-norm initial, final = 0.056281 2.57001e-11 Force max component initial, final = 0.0409824 2.46602e-11 Final line search alpha, max atom move = 1 2.46602e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1144 | 6.1144 | 6.1144 | 0.0 | 89.93 Neigh | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.02 Comm | 0.20676 | 0.20676 | 0.20676 | 0.0 | 3.04 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.02 Other | | 0.4752 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 52009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52009 -185.66315 -185.66315 -0.43311687 9.7264798 -8.9450905 -2.0807399 -185.66315 0 52100 -185.66315 -185.66315 -0.018095542 -0.046893237 -0.012807992 0.0054146026 -185.66315 0 52200 -185.66315 -185.66315 -0.0070494882 0.011055219 -0.064427391 0.032223707 -185.66315 0 52300 -185.66315 -185.66315 0.00092805147 -0.0078441316 0.0035142282 0.0071140579 -185.66315 0 52400 -185.66315 -185.66315 -7.877728e-06 -0.00024844433 -0.00016892292 0.00039373407 -185.66315 0 52478 -185.66315 -185.66315 -2.5976355e-09 -1.7011728e-08 1.1280375e-08 -2.0615538e-09 -185.66315 0 Loop time of 5.89604 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.663149914 -185.663153144 -185.663153144 Force two-norm initial, final = 0.0557959 5.25897e-10 Force max component initial, final = 0.0405474 1.18407e-10 Final line search alpha, max atom move = 0.5 5.92036e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3722 | 5.3722 | 5.3722 | 0.0 | 91.11 Neigh | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.03 Comm | 0.10122 | 0.10122 | 0.10122 | 0.0 | 1.72 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.02 Other | | 0.42 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 52478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52478 -185.66413 -185.66413 -0.33324266 9.6019134 -8.9950637 -1.6065776 -185.66413 0 52500 -185.66413 -185.66413 -0.27180386 -0.043317717 -0.42407046 -0.34802341 -185.66413 0 52600 -185.66413 -185.66413 5.5575196e-05 0.017676283 0.021718179 -0.039227737 -185.66413 0 52700 -185.66413 -185.66413 0.010841865 0.0057065541 0.018217794 0.0086012453 -185.66413 0 52800 -185.66413 -185.66413 0.015089176 0.023833775 -0.0066410957 0.028074849 -185.66413 0 52900 -185.66413 -185.66413 0.014852543 0.013495134 0.0091015497 0.021960945 -185.66413 0 53000 -185.66413 -185.66413 1.6643492e-07 -5.2543106e-07 3.3797202e-07 6.8676381e-07 -185.66413 0 53100 -185.66413 -185.66413 6.8166785e-08 3.0803543e-07 2.8815714e-07 -3.9169221e-07 -185.66413 0 53200 -185.66413 -185.66413 9.2207138e-09 1.0375313e-07 -6.0014714e-08 -1.6076273e-08 -185.66413 0 53238 -185.66413 -185.66413 1.263298e-09 1.7023126e-09 5.4957115e-10 1.5380102e-09 -185.66413 0 Loop time of 9.52632 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 = -185.664128469 -185.664131386 -185.664131386 Force two-norm initial, final = 0.0552758 1.61436e-11 Force max component initial, final = 0.040028 7.09606e-12 Final line search alpha, max atom move = 1 7.09606e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6287 | 8.6287 | 8.6287 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13583 | 0.13583 | 0.13583 | 0.0 | 1.43 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.02 Other | | 0.7599 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 53238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53238 -185.6648 -185.6648 -0.22878464 9.4571539 -9.035429 -1.1080788 -185.6648 0 53300 -185.66481 -185.66481 0.07780537 0.043426711 0.14415499 0.045834409 -185.66481 0 53400 -185.66481 -185.66481 -0.005744122 -0.0072426649 -0.0067885108 -0.0032011902 -185.66481 0 53446 -185.66481 -185.66481 0.0015486147 0.00092942709 0.002401893 0.0013145241 -185.66481 0 Loop time of 2.61476 on 1 procs for 208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.664803272 -185.664805937 -185.664805937 Force two-norm initial, final = 0.0547333 1.3576e-05 Force max component initial, final = 0.0394244 1.00134e-05 Final line search alpha, max atom move = 1 1.00134e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3365 | 2.3365 | 2.3365 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051361 | 0.051361 | 0.051361 | 0.0 | 1.96 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.02 Other | | 0.2263 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 53446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53446 -185.66516 -185.66516 -0.11834969 9.293241 -9.06365 -0.58464008 -185.66516 0 53500 -185.66516 -185.66516 0.00080045063 0.017296437 -0.010225501 -0.0046695839 -185.66516 0 53600 -185.66516 -185.66516 -0.0052584769 -0.0023161506 -0.0035107324 -0.0099485478 -185.66516 0 53700 -185.66516 -185.66516 -0.0097301543 -0.007670409 -0.0095882056 -0.011931848 -185.66516 0 53800 -185.66516 -185.66516 -1.3894116e-06 8.3117598e-06 -4.5199627e-06 -7.9600318e-06 -185.66516 0 53900 -185.66516 -185.66516 0.00014235317 9.0278587e-05 0.00020063296 0.00013614797 -185.66516 0 54000 -185.66516 -185.66516 0.0001571429 0.00010277219 0.00020449267 0.00016416382 -185.66516 0 54100 -185.66516 -185.66516 8.2840572e-07 -2.2842584e-06 3.516585e-06 1.2528905e-06 -185.66516 0 54152 -185.66516 -185.66516 -1.8221084e-08 7.9136534e-08 3.610203e-08 -1.6990182e-07 -185.66516 0 Loop time of 8.8557 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.66516051 -185.665162997 -185.665162997 Force two-norm initial, final = 0.054178 3.48511e-08 Force max component initial, final = 0.038741 6.65297e-09 Final line search alpha, max atom move = 0.5 3.32648e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0014 | 8.0014 | 8.0014 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16595 | 0.16595 | 0.16595 | 0.0 | 1.87 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.02 Other | | 0.6866 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 54152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54152 -185.66519 -185.66519 -0.0067569913 9.1077034 -9.0869664 -0.041007944 -185.66519 0 54200 -185.66519 -185.66519 0.0037279585 0.0032637441 0.0049873453 0.0029327862 -185.66519 0 54300 -185.66519 -185.66519 -0.0055313579 -0.0065286996 -0.0052148622 -0.0048505117 -185.66519 0 54400 -185.66519 -185.66519 0.00024807248 -0.00066944858 -0.0012090766 0.0026227427 -185.66519 0 54500 -185.66519 -185.66519 0.0020914986 0.002516328 0.0023043141 0.0014538538 -185.66519 0 54586 -185.66519 -185.66519 3.0899042e-06 2.9802204e-06 3.2352045e-06 3.0542877e-06 -185.66519 0 Loop time of 5.45236 on 1 procs for 434 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.665186925 -185.665189326 -185.665189326 Force two-norm initial, final = 0.0536394 7.62772e-08 Force max component initial, final = 0.0379675 1.90012e-08 Final line search alpha, max atom move = 0.5 9.50062e-09 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0318 | 5.0318 | 5.0318 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17683 | 0.17683 | 0.17683 | 0.0 | 3.24 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.02 Other | | 0.2427 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 54586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54586 -185.66502 -185.66502 0.059843967 -9.2162803 9.108336 0.28747618 -185.66502 0 54600 -185.66502 -185.66502 -0.0022159209 0.0023816581 0.00083004542 -0.0098594663 -185.66502 0 54700 -185.66502 -185.66502 0.032725749 0.014440516 0.036626232 0.047110499 -185.66502 0 54800 -185.66502 -185.66502 1.1015626e-06 3.4990291e-05 -8.1754049e-06 -2.3510198e-05 -185.66502 0 54900 -185.66502 -185.66502 -3.5403679e-06 1.3494613e-05 -1.4665983e-05 -9.4497332e-06 -185.66502 0 54911 -185.66502 -185.66502 -1.1015721e-07 3.0989704e-07 1.1292751e-06 -1.7696438e-06 -185.66502 0 Loop time of 4.08082 on 1 procs for 325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.665015215 -185.665017642 -185.665017642 Force two-norm initial, final = 0.0540365 1.2296e-08 Force max component initial, final = 0.0384202 7.37716e-09 Final line search alpha, max atom move = 1 7.37716e-09 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7017 | 3.7017 | 3.7017 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0776 | 0.0776 | 0.0776 | 0.0 | 1.90 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.02 Other | | 0.3007 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 54911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54911 -185.66452 -185.66452 0.17209002 -9.3961032 9.0862225 0.82615069 -185.66452 0 55000 -185.66452 -185.66452 0.015003997 0.020540272 0.010608014 0.013863704 -185.66452 0 55070 -185.66452 -185.66452 0.0044885623 0.0036827788 0.0037224095 0.0060604985 -185.66452 0 Loop time of 1.98052 on 1 procs for 159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.664516716 -185.664519271 -185.664519271 Force two-norm initial, final = 0.0546066 5.23835e-05 Force max component initial, final = 0.0391698 2.52645e-05 Final line search alpha, max atom move = 1 2.52645e-05 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8102 | 1.8102 | 1.8102 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048846 | 0.048846 | 0.048846 | 0.0 | 2.47 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.02 Other | | 0.1211 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 55070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55070 -185.66371 -185.66371 -1.7527432 -13.624617 9.0578869 -0.69149988 -185.66371 0 55100 -185.66372 -185.66372 0.17168457 0.10678998 0.21133437 0.19692937 -185.66372 0 55200 -185.66372 -185.66372 0.036967375 0.040335643 0.040775354 0.029791129 -185.66372 0 55300 -185.66372 -185.66372 0.0058558054 0.055088388 -0.017636276 -0.019884696 -185.66372 0 55400 -185.66372 -185.66372 -0.039623764 -0.011615921 -0.058390316 -0.048865053 -185.66372 0 55500 -185.66372 -185.66372 -0.031315751 -0.03936641 -0.024153722 -0.03042712 -185.66372 0 55600 -185.66372 -185.66372 -0.0017986641 -0.0007916818 -0.00409027 -0.00051404036 -185.66372 0 55700 -185.66372 -185.66372 -0.000313683 -0.00032769408 -0.00024706374 -0.00036629117 -185.66372 0 55776 -185.66372 -185.66372 1.1268329e-08 7.4065855e-08 -6.4876582e-08 2.4615714e-08 -185.66372 0 Loop time of 8.87049 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.66371435 -185.663718983 -185.663718983 Force two-norm initial, final = 0.0682851 2.57237e-08 Force max component initial, final = 0.0567974 6.76641e-09 Final line search alpha, max atom move = 0.5 3.38321e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9715 | 7.9715 | 7.9715 | 0.0 | 89.87 Neigh | 0.019435 | 0.019435 | 0.019435 | 0.0 | 0.22 Comm | 0.16626 | 0.16626 | 0.16626 | 0.0 | 1.87 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.02 Other | | 0.7115 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 55776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55776 -185.66267 -185.66267 4.4038909 -7.7148808 15.084057 5.8424964 -185.66267 0 55800 -185.66268 -185.66268 -0.035302456 -0.14832814 -1.0352425 1.0776632 -185.66268 0 55900 -185.66268 -185.66268 0.22679965 0.28126228 0.15921717 0.2399195 -185.66268 0 56000 -185.66268 -185.66268 0.031703848 0.021454535 -0.055292057 0.12894907 -185.66268 0 56100 -185.66268 -185.66268 0.0046072463 0.00032977833 -0.026912022 0.040403983 -185.66268 0 56200 -185.66268 -185.66268 -0.0031490643 -0.0012139222 -0.012445461 0.0042121898 -185.66268 0 56272 -185.66268 -185.66268 0.00047080638 -0.0011876845 0.0037720139 -0.0011719103 -185.66268 0 Loop time of 6.27504 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.662671526 -185.662679916 -185.662679916 Force two-norm initial, final = 0.0747739 1.72224e-05 Force max component initial, final = 0.0628805 1.57236e-05 Final line search alpha, max atom move = 1 1.57236e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6977 | 5.6977 | 5.6977 | 0.0 | 90.80 Neigh | 0.070346 | 0.070346 | 0.070346 | 0.0 | 1.12 Comm | 0.13977 | 0.13977 | 0.13977 | 0.0 | 2.23 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.02 Other | | 0.366 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 56272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56272 -185.66137 -185.66137 0.4273148 -9.8536072 8.9081465 2.2274051 -185.66137 0 56300 -185.66137 -185.66137 -0.0088882237 -0.040033423 -0.0074724085 0.02084116 -185.66137 0 56400 -185.66137 -185.66137 -0.0046889783 -0.0046223956 -0.0044989234 -0.004945616 -185.66137 0 56500 -185.66137 -185.66137 0.00082558366 0.0013180786 -0.00094806862 0.002106741 -185.66137 0 56600 -185.66137 -185.66137 1.0037865e-05 1.2681351e-05 -7.9202765e-05 9.663501e-05 -185.66137 0 56700 -185.66137 -185.66137 -1.6311741e-05 -1.4299025e-05 -1.474806e-05 -1.9888139e-05 -185.66137 0 56800 -185.66137 -185.66137 -1.5541871e-06 -4.7563928e-06 -1.5815688e-06 1.6754003e-06 -185.66137 0 56900 -185.66137 -185.66137 -1.7540467e-07 -1.5929741e-07 -1.7820602e-07 -1.8871058e-07 -185.66137 0 56946 -185.66137 -185.66137 -4.6045071e-08 -2.5137604e-08 -2.9820215e-07 1.8520455e-07 -185.66137 0 Loop time of 8.44065 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.66136929 -185.66137266 -185.66137266 Force two-norm initial, final = 0.0561835 1.85316e-09 Force max component initial, final = 0.041078 1.24309e-09 Final line search alpha, max atom move = 1 1.24309e-09 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.579 | 7.579 | 7.579 | 0.0 | 89.79 Neigh | 0.018005 | 0.018005 | 0.018005 | 0.0 | 0.21 Comm | 0.13169 | 0.13169 | 0.13169 | 0.0 | 1.56 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.25 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.02 Other | | 0.6898 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 56946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56946 -185.65979 -185.65979 0.52064779 -9.9517737 8.8435336 2.6701834 -185.65979 0 57000 -185.6598 -185.6598 -0.03705533 -0.012990689 -0.080837683 -0.017337618 -185.6598 0 57100 -185.6598 -185.6598 -0.037849416 -0.020563339 -0.038383961 -0.054600947 -185.6598 0 57200 -185.6598 -185.6598 -0.0017761458 -0.0025619976 -0.001717564 -0.0010488758 -185.6598 0 57300 -185.6598 -185.6598 -0.0005710443 -0.00080419328 -0.00024398968 -0.00066494994 -185.6598 0 57400 -185.6598 -185.6598 -8.8892559e-05 -9.5558924e-05 -8.3683106e-05 -8.7435648e-05 -185.6598 0 57500 -185.6598 -185.6598 -8.1943763e-08 -1.530721e-07 9.9136985e-09 -1.0267289e-07 -185.6598 0 57527 -185.6598 -185.6598 1.5342838e-09 4.7923745e-09 5.2236109e-10 -7.1188432e-10 -185.6598 0 Loop time of 7.33158 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 = -185.659792588 -185.659796335 -185.659796335 Force two-norm initial, final = 0.0566529 1.6297e-10 Force max component initial, final = 0.0414874 3.12052e-11 Final line search alpha, max atom move = 1 3.12052e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6582 | 6.6582 | 6.6582 | 0.0 | 90.82 Neigh | 0.0031769 | 0.0031769 | 0.0031769 | 0.0 | 0.04 Comm | 0.19262 | 0.19262 | 0.19262 | 0.0 | 2.63 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.02 Other | | 0.4762 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 57527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57527 -185.65796 -185.65796 0.6095921 -10.030638 8.7732114 3.0862032 -185.65796 0 57600 -185.65797 -185.65797 0.090813032 0.045543148 0.10304983 0.12384612 -185.65797 0 57700 -185.65797 -185.65797 0.0063057636 0.019307071 0.00042020658 -0.00080998654 -185.65797 0 57800 -185.65797 -185.65797 6.9813798e-06 9.5595371e-06 2.818439e-05 -1.6799787e-05 -185.65797 0 57900 -185.65797 -185.65797 -2.3620276e-06 -3.6769929e-06 -3.5747982e-06 1.6570825e-07 -185.65797 0 58000 -185.65797 -185.65797 1.7378224e-08 -7.5728883e-09 3.4283154e-08 2.5424407e-08 -185.65797 0 58059 -185.65797 -185.65797 -3.7315893e-09 -9.1871353e-10 -6.5959593e-09 -3.6800949e-09 -185.65797 0 Loop time of 6.69453 on 1 procs for 532 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 = -185.657962004 -185.657966158 -185.657966158 Force two-norm initial, final = 0.0570841 3.27658e-11 Force max component initial, final = 0.0418163 2.74962e-11 Final line search alpha, max atom move = 1 2.74962e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9722 | 5.9722 | 5.9722 | 0.0 | 89.21 Neigh | 0.041306 | 0.041306 | 0.041306 | 0.0 | 0.62 Comm | 0.20235 | 0.20235 | 0.20235 | 0.0 | 3.02 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.02 Other | | 0.4774 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 58059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58059 -185.65589 -185.65589 0.69358489 -10.089067 8.6935804 3.4762413 -185.65589 0 58100 -185.6559 -185.6559 0.0006825342 0.080839081 -0.086890308 0.0080988298 -185.6559 0 58200 -185.6559 -185.6559 0.011830433 0.013193405 0.0097538722 0.012544023 -185.6559 0 58300 -185.6559 -185.6559 0.0033618427 -0.0020252092 0.0040606779 0.0080500593 -185.6559 0 58400 -185.6559 -185.6559 -9.1833537e-05 -0.00011987077 -0.00019691 4.128016e-05 -185.6559 0 58462 -185.6559 -185.6559 -4.2328126e-05 4.1861435e-05 -0.00012341723 -4.5428579e-05 -185.6559 0 Loop time of 5.09157 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 = -185.655893028 -185.655897609 -185.655897609 Force two-norm initial, final = 0.0574545 5.78471e-07 Force max component initial, final = 0.0420601 5.14486e-07 Final line search alpha, max atom move = 1 5.14486e-07 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6718 | 4.6718 | 4.6718 | 0.0 | 91.75 Neigh | 0.045546 | 0.045546 | 0.045546 | 0.0 | 0.89 Comm | 0.098049 | 0.098049 | 0.098049 | 0.0 | 1.93 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.02 Other | | 0.2752 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 58462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58462 -185.6536 -185.6536 0.77251242 -10.127126 8.6047079 3.8399559 -185.6536 0 58500 -185.65361 -185.65361 -0.054263656 0.11785479 0.12095192 -0.40159768 -185.65361 0 58600 -185.65361 -185.65361 0.014856803 0.20703085 0.00055036561 -0.16301081 -185.65361 0 58700 -185.65361 -185.65361 -0.0089003399 -0.0040203695 -0.0084439209 -0.014236729 -185.65361 0 58800 -185.65361 -185.65361 0.00292407 0.019139279 -0.0020650056 -0.0083020634 -185.65361 0 58900 -185.65361 -185.65361 -1.6612185e-05 -9.1439696e-05 -4.1628068e-05 8.3231209e-05 -185.65361 0 59000 -185.65361 -185.65361 5.5047279e-07 -3.2544553e-06 5.1872911e-06 -2.8141741e-07 -185.65361 0 59100 -185.65361 -185.65361 3.2941327e-09 -3.0245114e-08 4.2529042e-08 -2.4015298e-09 -185.65361 0 59164 -185.65361 -185.65361 9.0678625e-10 5.016148e-09 -2.3149572e-09 1.9167988e-11 -185.65361 0 Loop time of 8.81877 on 1 procs for 702 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.65360134 -185.653606356 -185.653606356 Force two-norm initial, final = 0.0577552 2.38984e-11 Force max component initial, final = 0.042219 2.09133e-11 Final line search alpha, max atom move = 1 2.09133e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9491 | 7.9491 | 7.9491 | 0.0 | 90.14 Neigh | 0.025055 | 0.025055 | 0.025055 | 0.0 | 0.28 Comm | 0.16988 | 0.16988 | 0.16988 | 0.0 | 1.93 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.02 Other | | 0.673 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 59164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59164 -185.6511 -185.6511 0.84644987 -10.145105 8.5071725 4.1772826 -185.6511 0 59200 -185.65111 -185.65111 -0.021035133 -0.078859659 -0.033321583 0.049075844 -185.65111 0 59300 -185.65111 -185.65111 0.00053593799 0.0012225473 -0.0076928125 0.0080780793 -185.65111 0 59400 -185.65111 -185.65111 -2.5873805e-06 -2.0571137e-06 -1.1972739e-05 6.2677115e-06 -185.65111 0 59500 -185.65111 -185.65111 -1.7347962e-06 -1.2001464e-05 1.6961465e-06 5.1009287e-06 -185.65111 0 59600 -185.65111 -185.65111 3.0675997e-07 3.0892256e-07 1.0016825e-06 -3.9032517e-07 -185.65111 0 59700 -185.65111 -185.65111 5.1019904e-08 5.7526384e-08 5.9741949e-08 3.579138e-08 -185.65111 0 59800 -185.65111 -185.65111 -2.6308697e-10 5.2910397e-09 3.8957106e-09 -9.9760112e-09 -185.65111 0 59899 -185.65111 -185.65111 3.3389606e-09 8.5933098e-09 1.3706428e-08 -1.2282856e-08 -185.65111 0 Loop time of 9.26666 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.651102749 -185.651108197 -185.651108197 Force two-norm initial, final = 0.0579808 8.48622e-11 Force max component initial, final = 0.0422943 5.71385e-11 Final line search alpha, max atom move = 1 5.71385e-11 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4346 | 8.4346 | 8.4346 | 0.0 | 91.02 Neigh | 0.041376 | 0.041376 | 0.041376 | 0.0 | 0.45 Comm | 0.23715 | 0.23715 | 0.23715 | 0.0 | 2.56 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 0.02 Other | | 0.5518 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 59899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59899 -185.64841 -185.64841 0.91523726 -10.143092 8.400828 4.4879758 -185.64841 0 59900 -185.64842 -185.64842 -1.3120368 -0.14221444 -0.91552477 -2.8783713 -185.64842 0 60000 -185.64842 -185.64842 -0.024498496 -0.052609815 0.0039058492 -0.024791522 -185.64842 0 60100 -185.64842 -185.64842 0.0020480853 -0.022069583 0.017191343 0.011022496 -185.64842 0 60200 -185.64842 -185.64842 0.0043168822 0.0050133301 -0.00016723474 0.0081045511 -185.64842 0 60300 -185.64842 -185.64842 0.0010029163 -0.00014163224 0.0021008175 0.0010495636 -185.64842 0 60400 -185.64842 -185.64842 0.00033245416 0.00061555469 0.00038662921 -4.8214318e-06 -185.64842 0 60500 -185.64842 -185.64842 2.2128775e-05 1.1963232e-05 1.2490175e-05 4.1932919e-05 -185.64842 0 60600 -185.64842 -185.64842 7.1539432e-06 -8.6387503e-06 2.185321e-05 8.2473701e-06 -185.64842 0 60700 -185.64842 -185.64842 1.8343689e-06 -4.0522979e-06 6.4285247e-06 3.1268798e-06 -185.64842 0 60722 -185.64842 -185.64842 1.2711453e-06 -6.1919588e-06 -3.9827896e-06 1.3988184e-05 -185.64842 0 Loop time of 10.3293 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.648413128 -185.648418996 -185.648418996 Force two-norm initial, final = 0.0581237 6.75867e-08 Force max component initial, final = 0.0422862 5.83155e-08 Final line search alpha, max atom move = 1 5.83155e-08 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3869 | 9.3869 | 9.3869 | 0.0 | 90.88 Neigh | 0.025012 | 0.025012 | 0.025012 | 0.0 | 0.24 Comm | 0.26129 | 0.26129 | 0.26129 | 0.0 | 2.53 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0016766 | 0.0016766 | 0.0016766 | 0.0 | 0.02 Other | | 0.6541 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 60722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60722 -185.64555 -185.64555 0.97890333 -10.121395 8.286032 4.7720733 -185.64555 0 60800 -185.64555 -185.64555 -0.027669466 -0.16974637 0.069904473 0.016833497 -185.64555 0 60900 -185.64555 -185.64555 -0.0017347808 -0.0024144296 0.0034167619 -0.0062066747 -185.64555 0 61000 -185.64555 -185.64555 -0.00060042103 -0.00068082727 -1.8625643e-05 -0.0011018102 -185.64555 0 61071 -185.64555 -185.64555 2.8540772e-05 1.7962102e-05 2.8777566e-05 3.8882649e-05 -185.64555 0 Loop time of 4.4283 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.645548362 -185.645554631 -185.645554631 Force two-norm initial, final = 0.0581796 2.88341e-07 Force max component initial, final = 0.042196 1.621e-07 Final line search alpha, max atom move = 1 1.621e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0186 | 4.0186 | 4.0186 | 0.0 | 90.75 Neigh | 0.025044 | 0.025044 | 0.025044 | 0.0 | 0.57 Comm | 0.16085 | 0.16085 | 0.16085 | 0.0 | 3.63 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.02 Other | | 0.2229 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 61071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61071 -185.64252 -185.64252 1.0374752 -10.080284 8.1630761 5.0296336 -185.64252 0 61100 -185.64253 -185.64253 0.19427894 -0.33113416 0.55207589 0.3618951 -185.64253 0 61200 -185.64253 -185.64253 0.026134178 0.038473089 0.019741438 0.020188007 -185.64253 0 61300 -185.64253 -185.64253 0.065623215 0.10316756 -0.060511209 0.15421329 -185.64253 0 61400 -185.64253 -185.64253 0.014771046 0.011094884 0.047135434 -0.01391718 -185.64253 0 61500 -185.64253 -185.64253 9.3280358e-05 0.00095197447 0.00058523282 -0.0012573662 -185.64253 0 61600 -185.64253 -185.64253 9.448848e-06 7.3746983e-06 3.3205025e-06 1.7651343e-05 -185.64253 0 61640 -185.64253 -185.64253 3.354174e-08 6.3519037e-08 1.5177615e-08 2.1928569e-08 -185.64253 0 Loop time of 7.18486 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.642524289 -185.642530931 -185.642530931 Force two-norm initial, final = 0.0581446 3.98094e-10 Force max component initial, final = 0.042025 2.64832e-10 Final line search alpha, max atom move = 1 2.64832e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5764 | 6.5764 | 6.5764 | 0.0 | 91.53 Neigh | 0.04292 | 0.04292 | 0.04292 | 0.0 | 0.60 Comm | 0.19961 | 0.19961 | 0.19961 | 0.0 | 2.78 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.02 Other | | 0.3645 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22565 ave 22565 max 22565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22565 Ave neighs/atom = 194.526 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 : 61640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61640 -185.63936 -185.63936 1.0908895 -10.020172 8.0321201 5.2607206 -185.63936 0 61700 -185.63936 -185.63936 -0.080344648 0.054421653 -0.095174468 -0.20028113 -185.63936 0 61800 -185.63936 -185.63936 0.017602758 -0.097217704 -0.064123066 0.21414904 -185.63936 0 61900 -185.63936 -185.63936 0.0089870279 0.012256743 0.012149425 0.0025549153 -185.63936 0 62000 -185.63936 -185.63936 -0.00025646701 -0.00025059136 -0.00020945712 -0.00030935256 -185.63936 0 62100 -185.63936 -185.63936 3.8770831e-05 -3.2871831e-05 0.00014685164 2.3326839e-06 -185.63936 0 62200 -185.63936 -185.63936 1.8239967e-05 -2.1960092e-07 -1.2850766e-05 6.7790267e-05 -185.63936 0 62300 -185.63936 -185.63936 3.7796338e-06 2.079289e-05 -2.96077e-06 -6.4932183e-06 -185.63936 0 62336 -185.63936 -185.63936 1.5888236e-05 1.8348669e-05 1.72958e-06 2.7586458e-05 -185.63936 0 Loop time of 8.74557 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 = -185.639356651 -185.639363631 -185.639363631 Force two-norm initial, final = 0.0580155 1.42607e-07 Force max component initial, final = 0.0417747 1.15008e-07 Final line search alpha, max atom move = 1 1.15008e-07 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9051 | 7.9051 | 7.9051 | 0.0 | 90.39 Neigh | 0.0046537 | 0.0046537 | 0.0046537 | 0.0 | 0.05 Comm | 0.14534 | 0.14534 | 0.14534 | 0.0 | 1.66 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.02 Other | | 0.6888 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22565 ave 22565 max 22565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22565 Ave neighs/atom = 194.526 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 : 62336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62336 -185.63606 -185.63606 1.1392805 -9.9413627 7.893526 5.4656783 -185.63606 0 62400 -185.63607 -185.63607 -0.11241148 -0.20300325 -0.17980493 0.045573725 -185.63607 0 62500 -185.63607 -185.63607 0.13163685 0.13566937 0.093267724 0.16597345 -185.63607 0 62600 -185.63607 -185.63607 -0.014319491 0.011196101 -0.0085474016 -0.045607173 -185.63607 0 62700 -185.63607 -185.63607 0.0027862901 0.0069477738 0.00050194827 0.00090914811 -185.63607 0 62768 -185.63607 -185.63607 -0.00012824656 -0.0020148604 -0.0021545588 0.0037846795 -185.63607 0 Loop time of 5.4201 on 1 procs for 432 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.636061046 -185.636068325 -185.636068325 Force two-norm initial, final = 0.0577903 2.03396e-05 Force max component initial, final = 0.0414465 1.57785e-05 Final line search alpha, max atom move = 1 1.57785e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9005 | 4.9005 | 4.9005 | 0.0 | 90.41 Neigh | 0.067355 | 0.067355 | 0.067355 | 0.0 | 1.24 Comm | 0.132 | 0.132 | 0.132 | 0.0 | 2.44 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.02 Other | | 0.3192 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22573 ave 22573 max 22573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22573 Ave neighs/atom = 194.595 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 : 62768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62768 -185.63265 -185.63265 1.1824928 -9.8463608 7.7453846 5.6484546 -185.63265 0 62800 -185.63266 -185.63266 0.12164521 -0.23609424 0.30979172 0.29123816 -185.63266 0 62900 -185.63266 -185.63266 -0.18342375 -0.16295404 -0.22138335 -0.16593386 -185.63266 0 63000 -185.63266 -185.63266 -0.11089562 -0.13898805 -0.085811541 -0.10788729 -185.63266 0 63100 -185.63266 -185.63266 -0.020284235 -0.0086974622 -0.03303068 -0.019124564 -185.63266 0 63200 -185.63266 -185.63266 0.0012138477 0.0028756196 -0.00022676188 0.00099268532 -185.63266 0 63300 -185.63266 -185.63266 -1.5474307e-07 1.4723773e-06 -7.2941729e-07 -1.2071892e-06 -185.63266 0 63375 -185.63266 -185.63266 -3.7929894e-09 1.2497219e-09 1.3119513e-09 -1.3940641e-08 -185.63266 0 Loop time of 7.58628 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.63265288 -185.632660417 -185.632660417 Force two-norm initial, final = 0.0574748 6.92307e-11 Force max component initial, final = 0.0410509 5.81197e-11 Final line search alpha, max atom move = 1 5.81197e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7575 | 6.7575 | 6.7575 | 0.0 | 89.07 Neigh | 0.065644 | 0.065644 | 0.065644 | 0.0 | 0.87 Comm | 0.25424 | 0.25424 | 0.25424 | 0.0 | 3.35 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.28 Other | | 0.4872 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22573 ave 22573 max 22573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22573 Ave neighs/atom = 194.595 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 : 63375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63375 -185.62915 -185.62915 1.221018 -9.7294872 7.5944282 5.798113 -185.62915 0 63400 -185.62915 -185.62915 0.88131074 1.4948118 0.54398303 0.60513736 -185.62915 0 63500 -185.62916 -185.62916 0.029826688 0.055143938 0.049577148 -0.01524102 -185.62916 0 63600 -185.62916 -185.62916 -0.0013474414 -0.0014954499 0.0011204929 -0.0036673672 -185.62916 0 63654 -185.62916 -185.62916 -0.00031574302 -5.9390399e-05 -0.0046014122 0.0037135736 -185.62916 0 Loop time of 3.52902 on 1 procs for 279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.629147343 -185.629155087 -185.629155087 Force two-norm initial, final = 0.0570458 2.48783e-05 Force max component initial, final = 0.040564 1.91834e-05 Final line search alpha, max atom move = 1 1.91834e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1586 | 3.1586 | 3.1586 | 0.0 | 89.50 Neigh | 0.0046537 | 0.0046537 | 0.0046537 | 0.0 | 0.13 Comm | 0.075522 | 0.075522 | 0.075522 | 0.0 | 2.14 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.033188 | 0.033188 | 0.033188 | 0.0 | 0.94 Other | | 0.257 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22581 ave 22581 max 22581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22581 Ave neighs/atom = 194.664 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 : 63654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63654 -185.62556 -185.62556 1.2542168 -9.5973587 7.4298966 5.9301124 -185.62556 0 63700 -185.62557 -185.62557 -0.091110428 -0.054398371 0.0033898403 -0.22232276 -185.62557 0 63800 -185.62557 -185.62557 0.0035889592 0.02125248 -0.048652469 0.038166867 -185.62557 0 63900 -185.62557 -185.62557 -3.8995704e-06 0.0034548246 0.0018885377 -0.005355061 -185.62557 0 63935 -185.62557 -185.62557 -0.0049416863 0.0032638018 -0.010605266 -0.0074835943 -185.62557 0 Loop time of 3.57211 on 1 procs for 281 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 = -185.625559339 -185.625567247 -185.625567247 Force two-norm initial, final = 0.0565219 5.78872e-05 Force max component initial, final = 0.0400136 4.42142e-05 Final line search alpha, max atom move = 1 4.42142e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2264 | 3.2264 | 3.2264 | 0.0 | 90.32 Neigh | 0.028224 | 0.028224 | 0.028224 | 0.0 | 0.79 Comm | 0.071835 | 0.071835 | 0.071835 | 0.0 | 2.01 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.02 Other | | 0.245 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22581 ave 22581 max 22581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22581 Ave neighs/atom = 194.664 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 : 63935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63935 -185.6219 -185.6219 1.2782953 -9.4448929 7.2573383 6.0224406 -185.6219 0 64000 -185.62191 -185.62191 0.070862407 -0.10981201 0.15905996 0.16333927 -185.62191 0 64100 -185.62191 -185.62191 2.8101805e-05 -0.0034537408 -0.00089722596 0.0044352722 -185.62191 0 64200 -185.62191 -185.62191 -3.0475766e-08 -5.7303693e-06 7.3769353e-06 -1.7379933e-06 -185.62191 0 64300 -185.62191 -185.62191 -1.9118381e-08 7.0105738e-09 -2.8340836e-08 -3.6024881e-08 -185.62191 0 64400 -185.62191 -185.62191 1.206754e-08 9.7193703e-09 1.0089253e-08 1.6393995e-08 -185.62191 0 64437 -185.62191 -185.62191 -1.89056e-09 -1.4101883e-10 -1.1546058e-09 -4.3760553e-09 -185.62191 0 Loop time of 6.32718 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.621903532 -185.621911514 -185.621911514 Force two-norm initial, final = 0.055858 2.14862e-11 Force max component initial, final = 0.0393783 1.82447e-11 Final line search alpha, max atom move = 1 1.82447e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7864 | 5.7864 | 5.7864 | 0.0 | 91.45 Neigh | 0.045456 | 0.045456 | 0.045456 | 0.0 | 0.72 Comm | 0.086662 | 0.086662 | 0.086662 | 0.0 | 1.37 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.02 Other | | 0.4074 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22581 ave 22581 max 22581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22581 Ave neighs/atom = 194.664 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 : 64437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64437 -185.61819 -185.61819 1.307258 -9.28282 7.0952505 6.1093436 -185.61819 0 64500 -185.6182 -185.6182 0.077939378 0.0039832198 0.1611251 0.068709813 -185.6182 0 64600 -185.6182 -185.6182 0.00083107246 0.0070730356 -0.000838147 -0.0037416713 -185.6182 0 64700 -185.6182 -185.6182 3.3006795e-06 0.00014405792 -0.00016561081 3.1454922e-05 -185.6182 0 64800 -185.6182 -185.6182 -1.7411823e-08 1.2968933e-06 -1.2502907e-06 -9.8838053e-08 -185.6182 0 64900 -185.6182 -185.6182 -2.7743348e-09 1.164835e-09 9.0885091e-10 -1.039669e-08 -185.6182 0 65000 -185.6182 -185.6182 -1.2186626e-08 -2.7462152e-08 3.3247018e-09 -1.2422428e-08 -185.6182 0 65033 -185.6182 -185.6182 1.8154806e-08 3.0596316e-08 6.4892012e-09 1.73789e-08 -185.6182 0 Loop time of 7.47501 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.618194106 -185.618202177 -185.618202177 Force two-norm initial, final = 0.0551892 1.50174e-10 Force max component initial, final = 0.038703 1.27574e-10 Final line search alpha, max atom move = 1 1.27574e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8594 | 6.8594 | 6.8594 | 0.0 | 91.76 Neigh | 0.0046151 | 0.0046151 | 0.0046151 | 0.0 | 0.06 Comm | 0.11153 | 0.11153 | 0.11153 | 0.0 | 1.49 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.02 Other | | 0.4981 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22581 ave 22581 max 22581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22581 Ave neighs/atom = 194.664 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 : 65033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65033 -185.61445 -185.61445 1.3266714 -9.1015753 6.9165183 6.1650711 -185.61445 0 65100 -185.61445 -185.61445 -0.22405147 -0.54962617 -0.0094407528 -0.11308748 -185.61445 0 65200 -185.61445 -185.61445 -0.019201619 0.010131883 -0.043883832 -0.023852909 -185.61445 0 65300 -185.61445 -185.61445 0.00039514209 -0.00040092968 0.00023768685 0.0013486691 -185.61445 0 65400 -185.61445 -185.61445 3.4765539e-05 2.9384108e-05 4.1487109e-05 3.3425399e-05 -185.61445 0 65500 -185.61445 -185.61445 6.4845388e-05 8.9843587e-05 3.9288062e-05 6.5404515e-05 -185.61445 0 65600 -185.61445 -185.61445 7.7585055e-06 5.5441236e-06 2.2936745e-05 -5.2053517e-06 -185.61445 0 65700 -185.61445 -185.61445 -2.049468e-06 1.6326921e-05 7.1439524e-06 -2.9619278e-05 -185.61445 0 65800 -185.61445 -185.61445 1.8947624e-07 6.2170143e-08 4.0530251e-07 1.0095607e-07 -185.61445 0 65900 -185.61445 -185.61445 2.1724335e-08 6.4453687e-08 -1.086787e-08 1.1587188e-08 -185.61445 0 66000 -185.61445 -185.61445 5.5733748e-10 1.1251623e-10 6.3914169e-10 9.2035451e-10 -185.61445 0 66015 -185.61445 -185.61445 -1.5841103e-09 2.3838216e-09 -1.1351788e-08 4.2156356e-09 -185.61445 0 Loop time of 12.2988 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.614445091 -185.614453169 -185.614453169 Force two-norm initial, final = 0.0543754 5.15114e-11 Force max component initial, final = 0.0379478 4.73283e-11 Final line search alpha, max atom move = 1 4.73283e-11 Iterations, force evaluations = 982 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.279 | 11.279 | 11.279 | 0.0 | 91.70 Neigh | 0.0060821 | 0.0060821 | 0.0060821 | 0.0 | 0.05 Comm | 0.24919 | 0.24919 | 0.24919 | 0.0 | 2.03 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0020068 | 0.0020068 | 0.0020068 | 0.0 | 0.02 Other | | 0.7626 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22565 ave 22565 max 22565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22565 Ave neighs/atom = 194.526 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 : 66015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66015 -185.61067 -185.61067 1.3416001 -8.9050314 6.7320874 6.1977441 -185.61067 0 66100 -185.61068 -185.61068 -0.017181489 0.018990534 -0.0046025365 -0.065932464 -185.61068 0 66200 -185.61068 -185.61068 0.00023927786 0.0031366393 -0.0010557822 -0.0013630235 -185.61068 0 66300 -185.61068 -185.61068 -5.6090807e-06 7.211739e-05 -4.2104285e-05 -4.6840347e-05 -185.61068 0 66369 -185.61068 -185.61068 4.3474906e-11 -8.6995996e-09 8.5122605e-09 3.1776381e-10 -185.61068 0 Loop time of 4.44509 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.610670011 -185.610678046 -185.610678046 Force two-norm initial, final = 0.0534662 3.37855e-09 Force max component initial, final = 0.0371287 8.14126e-10 Final line search alpha, max atom move = 1 8.14126e-10 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0226 | 4.0226 | 4.0226 | 0.0 | 90.49 Neigh | 0.046867 | 0.046867 | 0.046867 | 0.0 | 1.05 Comm | 0.038458 | 0.038458 | 0.038458 | 0.0 | 0.87 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.02 Other | | 0.3363 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22565 ave 22565 max 22565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22565 Ave neighs/atom = 194.526 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 : 66369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66369 -185.60688 -185.60688 1.3521653 -8.6937327 6.5422367 6.207992 -185.60688 0 66400 -185.60689 -185.60689 0.53037543 0.62025594 0.52533074 0.4455396 -185.60689 0 66500 -185.60689 -185.60689 -0.033682354 0.11638808 -0.041336107 -0.17609904 -185.60689 0 66600 -185.60689 -185.60689 -0.027669747 -0.00098382764 -0.047795124 -0.034230288 -185.60689 0 66700 -185.60689 -185.60689 -0.018288026 0.00075276422 -0.0951795 0.039562657 -185.60689 0 66795 -185.60689 -185.60689 -1.2190628e-05 -7.1880329e-06 9.3280299e-05 -0.00012266415 -185.60689 0 Loop time of 5.38137 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.606882019 -185.606889962 -185.606889962 Force two-norm initial, final = 0.0524634 1.43791e-06 Force max component initial, final = 0.0362481 5.11436e-07 Final line search alpha, max atom move = 1 5.11436e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.966 | 4.966 | 4.966 | 0.0 | 92.28 Neigh | 0.048347 | 0.048347 | 0.048347 | 0.0 | 0.90 Comm | 0.091516 | 0.091516 | 0.091516 | 0.0 | 1.70 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.02 Other | | 0.2744 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22565 ave 22565 max 22565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22565 Ave neighs/atom = 194.526 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 : 66795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66795 -185.60309 -185.60309 1.3584832 -8.4682407 6.347336 6.1963544 -185.60309 0 66800 -185.6031 -185.6031 4.572437 3.36454 8.9045977 1.4481731 -185.6031 0 66900 -185.6031 -185.6031 -0.01221396 0.038853001 -0.024050791 -0.051444089 -185.6031 0 67000 -185.6031 -185.6031 -5.4605929e-05 -0.0038779057 0.0020176014 0.0016964865 -185.6031 0 67100 -185.6031 -185.6031 -6.9885062e-05 0.00075762424 0.0027610541 -0.0037283335 -185.6031 0 67200 -185.6031 -185.6031 -9.5953786e-08 1.8537599e-06 8.405087e-07 -2.98213e-06 -185.6031 0 67255 -185.6031 -185.6031 5.8154677e-09 -5.3758863e-08 -3.3941069e-08 1.0514634e-07 -185.6031 0 Loop time of 5.7841 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.60309385 -185.603101656 -185.603101656 Force two-norm initial, final = 0.0513693 5.55246e-10 Force max component initial, final = 0.0353084 4.38402e-10 Final line search alpha, max atom move = 1 4.38402e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3041 | 5.3041 | 5.3041 | 0.0 | 91.70 Neigh | 0.06302 | 0.06302 | 0.06302 | 0.0 | 1.09 Comm | 0.10077 | 0.10077 | 0.10077 | 0.0 | 1.74 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.02 Other | | 0.315 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22565 ave 22565 max 22565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22565 Ave neighs/atom = 194.526 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 : 67255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67255 -185.59932 -185.59932 1.360724 -8.229088 6.1473725 6.1638874 -185.59932 0 67300 -185.59933 -185.59933 0.40183235 0.66798792 -0.096115502 0.63362464 -185.59933 0 67400 -185.59933 -185.59933 0.017103923 0.016450491 0.020340432 0.014520845 -185.59933 0 67500 -185.59933 -185.59933 -0.00088142292 -0.00078985541 -0.0018253625 -2.9050881e-05 -185.59933 0 67600 -185.59933 -185.59933 7.910791e-06 2.1511957e-05 6.11161e-06 -3.8911943e-06 -185.59933 0 67690 -185.59933 -185.59933 -1.8988541e-06 -1.8300533e-06 -2.5261611e-06 -1.340348e-06 -185.59933 0 Loop time of 5.47029 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 = -185.599317808 -185.59932543 -185.59932543 Force two-norm initial, final = 0.0501861 1.45439e-08 Force max component initial, final = 0.0343116 1.05327e-08 Final line search alpha, max atom move = 1 1.05327e-08 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9365 | 4.9365 | 4.9365 | 0.0 | 90.24 Neigh | 0.060462 | 0.060462 | 0.060462 | 0.0 | 1.11 Comm | 0.083475 | 0.083475 | 0.083475 | 0.0 | 1.53 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.02 Other | | 0.3888 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22565 ave 22565 max 22565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22565 Ave neighs/atom = 194.526 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 : 67690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67690 -185.59558 -185.59558 -6.7727075 -10.839771 2.8864652 -12.364816 -185.59558 0 67700 -185.59559 -185.59559 -1.1745895 -1.0210197 -1.0286019 -1.474147 -185.59559 0 67800 -185.59561 -185.59561 -0.088902069 -0.22030175 -0.40868331 0.36227886 -185.59561 0 67900 -185.59561 -185.59561 -0.038701077 -0.1420202 0.21180964 -0.18589267 -185.59561 0 68000 -185.59561 -185.59561 0.027153963 0.017401706 -0.1127581 0.17681828 -185.59561 0 68100 -185.59561 -185.59561 -0.04364971 -0.051264688 -0.034360705 -0.045323738 -185.59561 0 68200 -185.59561 -185.59561 0.071710336 0.054771738 0.11043934 0.049919928 -185.59561 0 68300 -185.59561 -185.59561 0.0012612109 0.0048531195 -0.0034877446 0.0024182579 -185.59561 0 68363 -185.59561 -185.59561 -0.00010341725 0.00017985298 -0.00011714038 -0.00037296436 -185.59561 0 Loop time of 8.55817 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 = -185.595578711 -185.59561194 -185.59561194 Force two-norm initial, final = 0.0698765 2.47579e-06 Force max component initial, final = 0.0515563 1.5551e-06 Final line search alpha, max atom move = 1 1.5551e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5975 | 7.5975 | 7.5975 | 0.0 | 88.78 Neigh | 0.079577 | 0.079577 | 0.079577 | 0.0 | 0.93 Comm | 0.27154 | 0.27154 | 0.27154 | 0.0 | 3.17 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.02 Other | | 0.6078 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22573 ave 22573 max 22573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22573 Ave neighs/atom = 194.595 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68363 -185.59194 -185.59194 1.3120706 -7.7281332 5.7356518 5.9286931 -185.59194 0 68400 -185.59195 -185.59195 0.24787122 -0.056387667 0.84851708 -0.048515758 -185.59195 0 68500 -185.59195 -185.59195 0.080912015 0.19239283 -0.20147803 0.25182124 -185.59195 0 68600 -185.59195 -185.59195 -0.0078346542 -0.014508046 0.00086409761 -0.0098600146 -185.59195 0 68700 -185.59195 -185.59195 0.019243559 0.03225109 -0.0090224824 0.034502069 -185.59195 0 68800 -185.59195 -185.59195 0.0011062841 0.0013342824 0.0011077597 0.00087681015 -185.59195 0 68900 -185.59195 -185.59195 1.0661717e-06 1.1503077e-06 8.8416322e-07 1.1640441e-06 -185.59195 0 68924 -185.59195 -185.59195 5.2133384e-08 1.0343657e-06 -1.3446265e-06 4.6666094e-07 -185.59195 0 Loop time of 7.11226 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 = -185.591944534 -185.591951608 -185.591951608 Force two-norm initial, final = 0.0473693 7.9256e-09 Force max component initial, final = 0.0322214 5.60612e-09 Final line search alpha, max atom move = 1 5.60612e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4648 | 6.4648 | 6.4648 | 0.0 | 90.90 Neigh | 0.045334 | 0.045334 | 0.045334 | 0.0 | 0.64 Comm | 0.14292 | 0.14292 | 0.14292 | 0.0 | 2.01 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.02 Other | | 0.4578 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22573 ave 22573 max 22573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22573 Ave neighs/atom = 194.595 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 : 68924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68924 -185.58833 -185.58833 1.3029504 -7.4503833 5.522016 5.8372186 -185.58833 0 69000 -185.58834 -185.58834 0.028166782 0.030376545 0.034125591 0.019998209 -185.58834 0 69100 -185.58834 -185.58834 -0.00072554068 -0.002485685 -0.0024817067 0.0027907697 -185.58834 0 69200 -185.58834 -185.58834 -0.0012619707 -0.00012040761 -0.0013386754 -0.0023268289 -185.58834 0 69205 -185.58834 -185.58834 0.001239261 0.00043686174 -0.0025979754 0.0058788968 -185.58834 0 Loop time of 3.57866 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 = -185.588330978 -185.58833776 -185.58833776 Force two-norm initial, final = 0.0459268 2.72626e-05 Force max component initial, final = 0.0310637 2.45112e-05 Final line search alpha, max atom move = 1 2.45112e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2241 | 3.2241 | 3.2241 | 0.0 | 90.09 Neigh | 0.0454 | 0.0454 | 0.0454 | 0.0 | 1.27 Comm | 0.096021 | 0.096021 | 0.096021 | 0.0 | 2.68 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.02 Other | | 0.2125 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22573 ave 22573 max 22573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22573 Ave neighs/atom = 194.595 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 : 69205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69205 -185.58481 -185.58481 -0.76162579 -12.79368 5.3018031 5.2069998 -185.58481 0 69300 -185.58482 -185.58482 -0.0048249759 0.049750965 -0.11817561 0.053949717 -185.58482 0 69400 -185.58482 -185.58482 0.0014377419 0.012002383 0.0057704522 -0.013459609 -185.58482 0 69500 -185.58482 -185.58482 0.00086608778 0.0013618226 0.00098572943 0.00025071129 -185.58482 0 69543 -185.58482 -185.58482 0.00012461016 9.9641379e-06 -1.0039679e-05 0.00037390601 -185.58482 0 Loop time of 4.26072 on 1 procs for 338 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.58480906 -185.584815942 -185.584815942 Force two-norm initial, final = 0.0618302 2.44081e-06 Force max component initial, final = 0.0533427 1.55894e-06 Final line search alpha, max atom move = 1 1.55894e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7908 | 3.7908 | 3.7908 | 0.0 | 88.97 Neigh | 0.019406 | 0.019406 | 0.019406 | 0.0 | 0.46 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 2.51 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.02 Other | | 0.3429 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22565 ave 22565 max 22565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22565 Ave neighs/atom = 194.526 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 : 69543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69543 -185.58137 -185.58137 1.2418573 -6.9488858 5.0845729 5.5898847 -185.58137 0 69600 -185.58138 -185.58138 -0.07266837 0.060812795 -0.18697185 -0.091846056 -185.58138 0 69700 -185.58138 -185.58138 -0.02448967 -0.0060824593 -0.03350845 -0.0338781 -185.58138 0 69800 -185.58138 -185.58138 -0.025811302 -0.043736808 -0.013419472 -0.020277625 -185.58138 0 69900 -185.58138 -185.58138 -0.0014828521 -0.0031771914 -0.002373213 0.0011018482 -185.58138 0 70000 -185.58138 -185.58138 4.2469827e-05 -1.082368e-05 -3.4768768e-05 0.00017300193 -185.58138 0 70100 -185.58138 -185.58138 -8.6837207e-07 -2.4161822e-05 -4.6819713e-07 2.2024903e-05 -185.58138 0 70200 -185.58138 -185.58138 4.6716429e-08 3.9840935e-08 -2.0197274e-09 1.0232808e-07 -185.58138 0 70300 -185.58138 -185.58138 2.4902534e-09 6.4326171e-09 2.8578105e-09 -1.8196673e-09 -185.58138 0 70360 -185.58138 -185.58138 2.1712532e-10 -1.1356691e-10 5.67725e-11 7.0817037e-10 -185.58138 0 Loop time of 10.3258 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 = -185.581370455 -185.581376559 -185.581376559 Force two-norm initial, final = 0.0430338 4.86304e-12 Force max component initial, final = 0.0289729 2.95263e-12 Final line search alpha, max atom move = 1 2.95263e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3764 | 9.3764 | 9.3764 | 0.0 | 90.81 Neigh | 0.067405 | 0.067405 | 0.067405 | 0.0 | 0.65 Comm | 0.19252 | 0.19252 | 0.19252 | 0.0 | 1.86 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.02 Other | | 0.6874 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 70360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70360 -185.57801 -185.57801 1.2219077 -6.6395615 4.8598893 5.4453952 -185.57801 0 70400 -185.57801 -185.57801 0.12276416 0.40333943 -0.1463646 0.11131765 -185.57801 0 70500 -185.57801 -185.57801 0.050771286 0.09193338 0.010938136 0.049442342 -185.57801 0 70600 -185.57801 -185.57801 0.020391185 0.040601685 0.00059514522 0.019976724 -185.57801 0 70700 -185.57801 -185.57801 0.019219807 0.042909456 -0.0010525985 0.015802562 -185.57801 0 70800 -185.57801 -185.57801 5.7941101e-05 5.6627818e-05 0.00015261461 -3.5419122e-05 -185.57801 0 70900 -185.57801 -185.57801 9.4782968e-07 -5.2810936e-07 1.8113403e-06 1.5602581e-06 -185.57801 0 70945 -185.57801 -185.57801 -4.3553001e-06 4.277449e-06 -1.3841784e-05 -3.5015656e-06 -185.57801 0 Loop time of 7.42813 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.578008846 -185.578014581 -185.578014581 Force two-norm initial, final = 0.0413664 6.24417e-08 Force max component initial, final = 0.0276835 5.77121e-08 Final line search alpha, max atom move = 1 5.77121e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6672 | 6.6672 | 6.6672 | 0.0 | 89.76 Neigh | 0.0062211 | 0.0062211 | 0.0062211 | 0.0 | 0.08 Comm | 0.12827 | 0.12827 | 0.12827 | 0.0 | 1.73 Output | 0.020632 | 0.020632 | 0.020632 | 0.0 | 0.28 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.02 Other | | 0.6046 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 70945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70945 -185.57475 -185.57475 -0.8402289 -11.915599 4.6320127 4.7628998 -185.57475 0 71000 -185.57475 -185.57475 0.11066714 -0.083127593 0.083092246 0.33203677 -185.57475 0 71100 -185.57475 -185.57475 -0.005294443 0.0040585208 -0.016328468 -0.0036133817 -185.57475 0 71200 -185.57475 -185.57475 -0.00020992854 0.0095535873 -0.0033595832 -0.0068237896 -185.57475 0 71300 -185.57475 -185.57475 0.0093240167 0.010426556 0.0085365855 0.0090089081 -185.57475 0 71400 -185.57475 -185.57475 1.0002687e-07 1.1638473e-06 5.6242183e-07 -1.4261886e-06 -185.57475 0 71500 -185.57475 -185.57475 3.149324e-10 8.477758e-10 -2.6905661e-10 3.6607799e-10 -185.57475 0 71518 -185.57475 -185.57475 -7.0826807e-11 -2.6601282e-09 1.9874534e-09 4.6019435e-10 -185.57475 0 Loop time of 7.18581 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.574746777 -185.574752393 -185.574752393 Force two-norm initial, final = 0.0570069 1.46011e-11 Force max component initial, final = 0.0496824 1.10921e-11 Final line search alpha, max atom move = 1 1.10921e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5099 | 6.5099 | 6.5099 | 0.0 | 90.59 Neigh | 0.039777 | 0.039777 | 0.039777 | 0.0 | 0.55 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 1.76 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.30 Other | | 0.4875 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 71518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71518 -185.57162 -185.57162 1.1411544 -6.0798743 4.4026895 5.1006481 -185.57162 0 71600 -185.57162 -185.57162 -0.020459018 -0.0071621166 -0.043908585 -0.010306351 -185.57162 0 71700 -185.57162 -185.57162 -0.0079845464 -0.0034998201 -0.0043864029 -0.016067416 -185.57162 0 71800 -185.57162 -185.57162 -0.0016660582 -0.001775635 0.000449628 -0.0036721676 -185.57162 0 71865 -185.57162 -185.57162 0.0010092888 0.0021274933 0.0022828366 -0.0013824633 -185.57162 0 Loop time of 4.4317 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.571616922 -185.571621865 -185.571621865 Force two-norm initial, final = 0.0380535 1.46028e-05 Force max component initial, final = 0.02535 9.51814e-06 Final line search alpha, max atom move = 1 9.51814e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9395 | 3.9395 | 3.9395 | 0.0 | 88.89 Neigh | 0.022447 | 0.022447 | 0.022447 | 0.0 | 0.51 Comm | 0.079218 | 0.079218 | 0.079218 | 0.0 | 1.79 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.02 Other | | 0.3898 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 71865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71865 -185.56859 -185.56859 1.1131525 -5.7420695 4.1713847 4.9101423 -185.56859 0 71900 -185.5686 -185.5686 -0.012270499 -0.026644721 0.030968198 -0.041134973 -185.5686 0 72000 -185.5686 -185.5686 -0.0094720097 -0.0051554214 -0.0090160757 -0.014244532 -185.5686 0 72100 -185.5686 -185.5686 -0.00152005 -0.0029763799 -0.0076584377 0.0060746676 -185.5686 0 72200 -185.5686 -185.5686 -2.8096406e-05 -0.0013729747 0.00032613914 0.00096254634 -185.5686 0 72300 -185.5686 -185.5686 -1.1428851e-05 -2.2657459e-05 -9.0467807e-06 -2.5823144e-06 -185.5686 0 72400 -185.5686 -185.5686 -3.1285712e-06 -4.3702738e-06 -2.2049e-06 -2.8105397e-06 -185.5686 0 72419 -185.5686 -185.5686 -1.7436623e-06 -3.0450761e-06 3.3141642e-06 -5.5000752e-06 -185.5686 0 Loop time of 7.0369 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.56859077 -185.568595309 -185.568595309 Force two-norm initial, final = 0.0361905 2.96915e-08 Force max component initial, final = 0.0239418 2.29325e-08 Final line search alpha, max atom move = 1 2.29325e-08 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4368 | 6.4368 | 6.4368 | 0.0 | 91.47 Neigh | 0.0030839 | 0.0030839 | 0.0030839 | 0.0 | 0.04 Comm | 0.069015 | 0.069015 | 0.069015 | 0.0 | 0.98 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.02 Other | | 0.5266 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72419 -185.56572 -185.56572 5.1147365 4.1538533 5.4471904 5.7431658 -185.56572 0 72500 -185.56572 -185.56572 0.098633887 -0.17259506 0.28478911 0.18370761 -185.56572 0 72600 -185.56572 -185.56572 0.026885721 0.023530031 0.035481623 0.021645511 -185.56572 0 72700 -185.56572 -185.56572 0.0049632821 0.0084337099 0.00095669023 0.005499446 -185.56572 0 72800 -185.56572 -185.56572 2.7529338e-06 -0.00055935948 0.003826567 -0.0032589487 -185.56572 0 72900 -185.56572 -185.56572 -8.6295437e-05 0.00022294263 -8.8980284e-05 -0.00039284865 -185.56572 0 73000 -185.56572 -185.56572 -2.5351374e-06 -8.933018e-07 -9.2130069e-07 -5.7908096e-06 -185.56572 0 73100 -185.56572 -185.56572 -3.6734112e-08 -1.5539062e-08 6.0756251e-08 -1.5541953e-07 -185.56572 0 73186 -185.56572 -185.56572 2.0685666e-10 3.0331335e-09 -7.4742759e-09 5.0617124e-09 -185.56572 0 Loop time of 9.67414 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 = -185.565719188 -185.565724966 -185.565724966 Force two-norm initial, final = 0.0375498 3.9849e-11 Force max component initial, final = 0.0239466 3.11655e-11 Final line search alpha, max atom move = 1 3.11655e-11 Iterations, force evaluations = 767 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8035 | 8.8035 | 8.8035 | 0.0 | 91.00 Neigh | 0.052147 | 0.052147 | 0.052147 | 0.0 | 0.54 Comm | 0.27646 | 0.27646 | 0.27646 | 0.0 | 2.86 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.02 Other | | 0.5401 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73186 -185.56302 -185.56302 0.98834522 -5.1753775 3.6653985 4.4750147 -185.56302 0 73200 -185.56302 -185.56302 0.12609429 0.25544937 0.014211752 0.10862174 -185.56302 0 73300 -185.56302 -185.56302 0.012834086 0.0030891658 0.016462244 0.018950847 -185.56302 0 73400 -185.56302 -185.56302 0.02312265 0.022073013 0.024938203 0.022356734 -185.56302 0 73500 -185.56302 -185.56302 0.0015284886 0.0048113443 -0.0035373852 0.0033115067 -185.56302 0 73501 -185.56302 -185.56302 -0.0073121178 -0.0083408186 -0.006553411 -0.0070421239 -185.56302 0 Loop time of 3.98741 on 1 procs for 315 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 = -185.563016037 -185.563019746 -185.563019746 Force two-norm initial, final = 0.0325516 5.92871e-05 Force max component initial, final = 0.0215801 3.47805e-05 Final line search alpha, max atom move = 1 3.47805e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6627 | 3.6627 | 3.6627 | 0.0 | 91.86 Neigh | 0.025038 | 0.025038 | 0.025038 | 0.0 | 0.63 Comm | 0.032558 | 0.032558 | 0.032558 | 0.0 | 0.82 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.021059 | 0.021059 | 0.021059 | 0.0 | 0.53 Other | | 0.2459 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 73501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73501 -185.56054 -185.56054 0.87870406 -3.77747 2.2565815 4.1570006 -185.56054 0 73600 -185.56054 -185.56054 0.04801082 0.072578603 0.048344257 0.0231096 -185.56054 0 73700 -185.56054 -185.56054 -0.0055826579 -0.028786726 -0.023759145 0.035797898 -185.56054 0 73800 -185.56054 -185.56054 -0.0019223343 -0.0011498739 -0.00029506269 -0.0043220662 -185.56054 0 73807 -185.56054 -185.56054 -0.0026143543 -0.0024883949 -0.0021391079 -0.0032155601 -185.56054 0 Loop time of 3.8431 on 1 procs for 306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.560539478 -185.560542551 -185.560542551 Force two-norm initial, final = 0.0254511 2.02367e-05 Force max component initial, final = 0.0173338 1.34081e-05 Final line search alpha, max atom move = 1 1.34081e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5604 | 3.5604 | 3.5604 | 0.0 | 92.64 Neigh | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.04 Comm | 0.048146 | 0.048146 | 0.048146 | 0.0 | 1.25 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.02 Other | | 0.2323 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 73807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73807 -185.55828 -185.55828 -3.2703942 2.1994789 1.615415 -13.626077 -185.55828 0 73900 -185.5583 -185.5583 0.16073536 -0.2821089 0.087913908 0.67640107 -185.5583 0 74000 -185.5583 -185.5583 -0.35340324 -0.24361385 -0.16745468 -0.6491412 -185.5583 0 74100 -185.55831 -185.55831 0.037666872 -0.00090912715 0.091982401 0.021927341 -185.55831 0 74200 -185.55831 -185.55831 0.12921609 0.022083405 0.21228199 0.15328287 -185.55831 0 74300 -185.55831 -185.55831 0.036645078 0.05314592 -0.050516014 0.10730533 -185.55831 0 74400 -185.55831 -185.55831 0.045056746 0.022042371 0.027491538 0.085636329 -185.55831 0 74500 -185.55831 -185.55831 0.043054626 0.017116708 0.023632731 0.088414439 -185.55831 0 74600 -185.55831 -185.55831 0.0015679313 -0.020668585 0.0020584387 0.02331394 -185.55831 0 74700 -185.55831 -185.55831 0.0091206079 0.082289867 -0.010783263 -0.044144781 -185.55831 0 74788 -185.55831 -185.55831 -0.00042214943 -0.00042094552 -0.00041162092 -0.00043388185 -185.55831 0 Loop time of 12.4351 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.55827806 -185.558307142 -185.558307142 Force two-norm initial, final = 0.0581998 3.20008e-06 Force max component initial, final = 0.0568183 1.80927e-06 Final line search alpha, max atom move = 1 1.80927e-06 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.437 | 11.437 | 11.437 | 0.0 | 91.97 Neigh | 0.0551 | 0.0551 | 0.0551 | 0.0 | 0.44 Comm | 0.18512 | 0.18512 | 0.18512 | 0.0 | 1.49 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0020561 | 0.0020561 | 0.0020561 | 0.0 | 0.02 Other | | 0.7553 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74788 -185.5563 -185.5563 0.67401358 -4.3550064 2.8740726 3.5029745 -185.5563 0 74800 -185.5563 -185.5563 0.24883446 0.14677484 0.48238522 0.11734333 -185.5563 0 74900 -185.5563 -185.5563 0.0028893772 0.0022853084 0.0030270719 0.0033557514 -185.5563 0 75000 -185.5563 -185.5563 -0.00011495633 9.694626e-05 2.1614613e-05 -0.00046342985 -185.5563 0 75100 -185.5563 -185.5563 -0.00017253976 -8.5342643e-05 -0.00017277337 -0.00025950328 -185.5563 0 75200 -185.5563 -185.5563 -3.2740404e-05 -5.3475661e-05 -1.1353608e-05 -3.3391942e-05 -185.5563 0 75300 -185.5563 -185.5563 -4.489313e-07 -2.5244233e-08 -8.2952187e-07 -4.9202781e-07 -185.5563 0 75397 -185.5563 -185.5563 2.7745082e-09 1.7157003e-09 6.8226652e-09 -2.1484088e-10 -185.5563 0 Loop time of 7.66533 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.556298206 -185.556300614 -185.556300614 Force two-norm initial, final = 0.0263588 1.60397e-10 Force max component initial, final = 0.0181591 3.74076e-11 Final line search alpha, max atom move = 1 3.74076e-11 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9745 | 6.9745 | 6.9745 | 0.0 | 90.99 Neigh | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.02 Comm | 0.1329 | 0.1329 | 0.1329 | 0.0 | 1.73 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.02 Other | | 0.5549 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 75397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75397 -185.55443 -185.55443 0.63396191 -3.9739176 2.6287992 3.2470042 -185.55443 0 75400 -185.55443 -185.55443 -0.022646972 -0.19022312 -0.44714322 0.56942542 -185.55443 0 75500 -185.55443 -185.55443 -0.047168888 -0.044869958 -0.026613253 -0.070023453 -185.55443 0 75600 -185.55443 -185.55443 -0.0057641444 -0.015115465 -0.010902261 0.0087252932 -185.55443 0 75700 -185.55443 -185.55443 0.022130736 0.013364621 -0.0037420532 0.056769639 -185.55443 0 75800 -185.55443 -185.55443 0.034055626 0.032705814 0.023130709 0.046330356 -185.55443 0 75900 -185.55443 -185.55443 4.5161683e-05 0.00020378512 -0.00020157237 0.0001332723 -185.55443 0 76000 -185.55443 -185.55443 1.0661916e-07 5.964239e-08 -2.428141e-07 5.0302919e-07 -185.55443 0 76100 -185.55443 -185.55443 4.702794e-08 7.082124e-08 2.3301988e-08 4.6960591e-08 -185.55443 0 76200 -185.55443 -185.55443 -1.2113305e-08 7.6856354e-09 -3.7023528e-08 -7.0020228e-09 -185.55443 0 76298 -185.55443 -185.55443 7.9482421e-09 1.1182767e-08 2.6580846e-09 1.0003874e-08 -185.55443 0 Loop time of 11.3359 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.554431719 -185.554433772 -185.554433772 Force two-norm initial, final = 0.0241851 6.368e-11 Force max component initial, final = 0.0165702 4.66304e-11 Final line search alpha, max atom move = 1 4.66304e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.236 | 10.236 | 10.236 | 0.0 | 90.30 Neigh | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.01 Comm | 0.18441 | 0.18441 | 0.18441 | 0.0 | 1.63 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.022273 | 0.022273 | 0.022273 | 0.0 | 0.20 Other | | 0.8911 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 76298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76298 -185.55271 -185.55271 0.59184278 -3.5883167 2.3816345 2.9822106 -185.55271 0 76300 -185.55271 -185.55271 0.20524151 0.65049468 0.19069677 -0.22546692 -185.55271 0 76400 -185.55271 -185.55271 0.0015205786 -0.0037446742 0.013356801 -0.0050503909 -185.55271 0 76500 -185.55271 -185.55271 0.00846241 0.0082166967 -0.0042867934 0.021457327 -185.55271 0 76600 -185.55271 -185.55271 0.00018183927 0.0011449604 2.2249515e-05 -0.00062169211 -185.55271 0 76609 -185.55271 -185.55271 -0.00066146562 -0.0011275334 -0.00045069557 -0.00040616792 -185.55271 0 Loop time of 3.9202 on 1 procs for 311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.552709694 -185.552711415 -185.552711415 Force two-norm initial, final = 0.0219749 6.19473e-06 Force max component initial, final = 0.0149624 4.70166e-06 Final line search alpha, max atom move = 1 4.70166e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6142 | 3.6142 | 3.6142 | 0.0 | 92.19 Neigh | 0.023442 | 0.023442 | 0.023442 | 0.0 | 0.60 Comm | 0.036322 | 0.036322 | 0.036322 | 0.0 | 0.93 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.02 Other | | 0.2455 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 76609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76609 -185.55114 -185.55114 0.54758038 -3.1994137 2.1327038 2.709451 -185.55114 0 76700 -185.55114 -185.55114 -0.010637985 -0.0041607276 -0.02062501 -0.0071282182 -185.55114 0 76740 -185.55114 -185.55114 -0.00056369519 -0.00076193515 -0.0022631209 0.0013339705 -185.55114 0 Loop time of 1.65448 on 1 procs for 131 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.551136447 -185.551137856 -185.551137856 Force two-norm initial, final = 0.019734 2.62824e-05 Force max component initial, final = 0.0133408 9.43665e-06 Final line search alpha, max atom move = 1 9.43665e-06 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5083 | 1.5083 | 1.5083 | 0.0 | 91.17 Neigh | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.09 Comm | 0.023138 | 0.023138 | 0.023138 | 0.0 | 1.40 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Other | | 0.1212 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76740 -185.54972 -185.54972 0.50276209 -2.8051063 1.8812713 2.4321213 -185.54972 0 76800 -185.54972 -185.54972 0.0061600789 -0.060743429 -0.063329229 0.14255289 -185.54972 0 76900 -185.54972 -185.54972 -0.00013141002 0.0042591903 -0.00410515 -0.00054827034 -185.54972 0 77000 -185.54972 -185.54972 -0.00031287564 0.00061826982 -0.0010700276 -0.00048686914 -185.54972 0 77100 -185.54972 -185.54972 -1.7341157e-05 -2.0322771e-05 -1.3877563e-05 -1.7823137e-05 -185.54972 0 77120 -185.54972 -185.54972 1.0575002e-07 6.8014587e-07 -5.3133852e-07 1.6844272e-07 -185.54972 0 Loop time of 4.8133 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.549715803 -185.549716939 -185.549716939 Force two-norm initial, final = 0.0174642 1.40073e-07 Force max component initial, final = 0.0116967 2.88125e-08 Final line search alpha, max atom move = 0.5 1.44062e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3993 | 4.3993 | 4.3993 | 0.0 | 91.40 Neigh | 0.0030224 | 0.0030224 | 0.0030224 | 0.0 | 0.06 Comm | 0.13385 | 0.13385 | 0.13385 | 0.0 | 2.78 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.02 Other | | 0.2762 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77120 -185.54857 -185.54857 0.38319075 -1.3714206 0.46921098 2.0517819 -185.54857 0 77200 -185.54857 -185.54857 0.0021008598 -0.055816632 0.0023010306 0.059818181 -185.54857 0 77300 -185.54857 -185.54857 -0.0022810738 -0.0029026009 -0.013068866 0.0091282453 -185.54857 0 77400 -185.54857 -185.54857 -9.7962218e-06 -5.4206311e-06 -1.1955201e-05 -1.2012833e-05 -185.54857 0 77488 -185.54857 -185.54857 2.0713696e-07 5.3855648e-06 -4.880188e-06 1.1603408e-07 -185.54857 0 Loop time of 4.6305 on 1 procs for 368 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 = -185.548566824 -185.548567586 -185.548567586 Force two-norm initial, final = 0.0106096 3.1488e-08 Force max component initial, final = 0.00855556 2.2457e-08 Final line search alpha, max atom move = 1 2.2457e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1633 | 4.1633 | 4.1633 | 0.0 | 89.91 Neigh | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.03 Comm | 0.09216 | 0.09216 | 0.09216 | 0.0 | 1.99 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.02 Other | | 0.3726 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22501 ave 22501 max 22501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22501 Ave neighs/atom = 193.974 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 : 77488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77488 -185.54762 -185.54762 0.30943712 -2.1519857 1.352311 1.727986 -185.54762 0 77500 -185.54762 -185.54762 -0.058478985 -0.16292958 -0.11235968 0.099852307 -185.54762 0 77600 -185.54762 -185.54762 -0.005306392 0.002647628 -0.0071887124 -0.011378092 -185.54762 0 77700 -185.54762 -185.54762 -0.0062968194 -0.019533896 0.0047882214 -0.004144784 -185.54762 0 77800 -185.54762 -185.54762 -0.00043415365 0.00011843149 -0.0015087709 8.7878429e-05 -185.54762 0 77900 -185.54762 -185.54762 1.0252943e-05 -9.2034155e-07 1.6814371e-06 2.9997733e-05 -185.54762 0 77906 -185.54762 -185.54762 -6.0164777e-09 -1.412719e-07 -5.6134583e-08 1.7935705e-07 -185.54762 0 Loop time of 5.26255 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.547618204 -185.547618808 -185.547618808 Force two-norm initial, final = 0.0128961 1.03242e-08 Force max component initial, final = 0.00897342 2.57364e-09 Final line search alpha, max atom move = 1 2.57364e-09 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7369 | 4.7369 | 4.7369 | 0.0 | 90.01 Neigh | 0.0015082 | 0.0015082 | 0.0015082 | 0.0 | 0.03 Comm | 0.098634 | 0.098634 | 0.098634 | 0.0 | 1.87 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.02 Other | | 0.4245 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77906 -185.54683 -185.54683 0.2616752 -1.7488891 1.1000227 1.4338921 -185.54683 0 78000 -185.54683 -185.54683 0.00042745001 -0.021355039 0.029086809 -0.0064494207 -185.54683 0 78100 -185.54683 -185.54683 -0.00053069811 0.00060364504 -0.0043132151 0.0021174758 -185.54683 0 78200 -185.54683 -185.54683 -5.3906111e-05 4.3302632e-05 0.00011498211 -0.00032000307 -185.54683 0 78300 -185.54683 -185.54683 -2.4077229e-06 -1.2162481e-06 -3.6829607e-06 -2.3239599e-06 -185.54683 0 78400 -185.54683 -185.54683 -2.3094747e-10 -1.1447127e-09 1.1229232e-09 -6.7105294e-10 -185.54683 0 78500 -185.54683 -185.54683 -2.5996794e-10 -3.5234019e-10 -1.6141319e-10 -2.6615045e-10 -185.54683 0 78600 -185.54683 -185.54683 1.3545942e-12 -6.682669e-10 1.1476287e-09 -4.7529804e-10 -185.54683 0 78617 -185.54683 -185.54683 5.8031195e-10 9.6172385e-10 -4.1980958e-11 8.2119294e-10 -185.54683 0 Loop time of 8.96903 on 1 procs for 711 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 = -185.546830695 -185.546831117 -185.546831117 Force two-norm initial, final = 0.0105557 5.40726e-12 Force max component initial, final = 0.00729259 4.01029e-12 Final line search alpha, max atom move = 1 4.01029e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0632 | 8.0632 | 8.0632 | 0.0 | 89.90 Neigh | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.24 Comm | 0.27223 | 0.27223 | 0.27223 | 0.0 | 3.04 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0014703 | 0.0014703 | 0.0014703 | 0.0 | 0.02 Other | | 0.6099 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 78617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78617 -185.54621 -185.54621 0.21323276 -1.3438116 0.84716948 1.1363404 -185.54621 0 78700 -185.54621 -185.54621 -0.010010386 -0.039203853 0.0094554168 -0.00028272212 -185.54621 0 78800 -185.54621 -185.54621 0.0014150895 0.0012671784 0.00089339272 0.0020846974 -185.54621 0 78806 -185.54621 -185.54621 -7.0276414e-05 -0.00018802798 0.00043751378 -0.00046031504 -185.54621 0 Loop time of 2.38378 on 1 procs for 189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.546206226 -185.5462065 -185.5462065 Force two-norm initial, final = 0.00820242 2.8002e-06 Force max component initial, final = 0.0056035 1.91944e-06 Final line search alpha, max atom move = 1 1.91944e-06 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2154 | 2.2154 | 2.2154 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02577 | 0.02577 | 0.02577 | 0.0 | 1.08 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.02 Other | | 0.1421 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22525 ave 22525 max 22525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22525 Ave neighs/atom = 194.181 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 : 78806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78806 -185.54575 -185.54575 0.16420175 -0.93743145 0.59434122 0.83569548 -185.54575 0 78900 -185.54575 -185.54575 -0.00051091067 0.00043084902 0.0024195957 -0.0043831768 -185.54575 0 79000 -185.54575 -185.54575 -0.00032957483 0.00034810249 -0.005862204 0.004525377 -185.54575 0 79100 -185.54575 -185.54575 -0.0003385489 5.0137741e-05 -0.00029514084 -0.0007706436 -185.54575 0 79114 -185.54575 -185.54575 -2.6961252e-05 9.0995575e-05 -0.00024105111 6.9171774e-05 -185.54575 0 Loop time of 3.86915 on 1 procs for 308 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 = -185.545746318 -185.545746481 -185.545746481 Force two-norm initial, final = 0.00584284 1.22948e-06 Force max component initial, final = 0.00390896 1.00515e-06 Final line search alpha, max atom move = 1 1.00515e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4488 | 3.4488 | 3.4488 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092781 | 0.092781 | 0.092781 | 0.0 | 2.40 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.02 Other | | 0.3267 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 79114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79114 -185.54545 -185.54545 0.11492827 -0.52957564 0.34012999 0.53423045 -185.54545 0 79200 -185.54545 -185.54545 0.0023844403 0.0046240298 -0.0018159284 0.0043452195 -185.54545 0 79226 -185.54545 -185.54545 0.0015459304 0.0021241035 0.0011727885 0.0013408991 -185.54545 0 Loop time of 1.41312 on 1 procs for 112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545452025 -185.545452114 -185.545452114 Force two-norm initial, final = 0.00348955 1.88865e-05 Force max component initial, final = 0.00222767 8.85726e-06 Final line search alpha, max atom move = 1 8.85726e-06 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.309 | 1.309 | 1.309 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026102 | 0.026102 | 0.026102 | 0.0 | 1.85 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Other | | 0.07775 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 79226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79226 -185.54532 -185.54532 0.066990422 -0.11944217 0.087891446 0.23252199 -185.54532 0 79300 -185.54532 -185.54532 0.0040726943 0.077220477 -0.013719238 -0.051283157 -185.54532 0 79400 -185.54532 -185.54532 1.3115412e-05 3.2731599e-05 -0.00010877985 0.00011539449 -185.54532 0 79500 -185.54532 -185.54532 1.9789654e-07 4.0526704e-06 -5.4757692e-06 2.0167883e-06 -185.54532 0 79600 -185.54532 -185.54532 5.6066972e-07 5.5757373e-07 5.0101202e-07 6.2342341e-07 -185.54532 0 79700 -185.54532 -185.54532 -1.1912342e-09 -1.8065887e-09 -6.402283e-10 -1.1268856e-09 -185.54532 0 79800 -185.54532 -185.54532 9.3757799e-10 9.3281288e-10 4.0083189e-10 1.4790892e-09 -185.54532 0 79810 -185.54532 -185.54532 5.1591e-10 6.1868548e-10 5.4130487e-10 3.8773963e-10 -185.54532 0 Loop time of 7.31417 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545323934 -185.545323989 -185.545323989 Force two-norm initial, final = 0.00123779 4.83017e-12 Force max component initial, final = 0.000969587 2.57984e-12 Final line search alpha, max atom move = 1 2.57984e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6675 | 6.6675 | 6.6675 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20055 | 0.20055 | 0.20055 | 0.0 | 2.74 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.02 Other | | 0.4447 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 79810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79810 -185.54536 -185.54536 0.015900972 0.28659295 -0.16691947 -0.07197056 -185.54536 0 79900 -185.54536 -185.54536 0.011551596 0.012457416 0.0097836777 0.012413695 -185.54536 0 80000 -185.54536 -185.54536 0.00043382581 -0.0020604048 0.00066085535 0.0027010269 -185.54536 0 80100 -185.54536 -185.54536 0.00021168978 0.00019459029 0.00017095556 0.00026952351 -185.54536 0 80172 -185.54536 -185.54536 -1.4891483e-07 -2.5928198e-07 -4.5957309e-08 -1.4150521e-07 -185.54536 0 Loop time of 4.52854 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.545362173 -185.545362227 -185.545362227 Force two-norm initial, final = 0.00149355 1.08751e-08 Force max component initial, final = 0.00119506 1.8815e-09 Final line search alpha, max atom move = 0.5 9.40752e-10 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.02 | 4.02 | 4.02 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099772 | 0.099772 | 0.099772 | 0.0 | 2.20 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.02 Other | | 0.4079 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 80172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80172 -185.54557 -185.54557 -0.033513059 0.69431747 -0.42039088 -0.37446577 -185.54557 0 80200 -185.54557 -185.54557 0.04780784 0.084396201 0.046621951 0.012405368 -185.54557 0 80300 -185.54557 -185.54557 0.0051679921 0.0016386173 -0.012306622 0.026171981 -185.54557 0 80387 -185.54557 -185.54557 -0.00052798222 8.3105349e-05 -0.003521022 0.00185397 -185.54557 0 Loop time of 2.71375 on 1 procs for 215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545566393 -185.545566488 -185.545566488 Force two-norm initial, final = 0.00377763 1.67471e-05 Force max component initial, final = 0.00289522 1.46822e-05 Final line search alpha, max atom move = 1 1.46822e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4749 | 2.4749 | 2.4749 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027081 | 0.027081 | 0.027081 | 0.0 | 1.00 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.02 Other | | 0.2113 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 80387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80387 -185.54594 -185.54594 -0.083163811 1.101218 -0.67707693 -0.6736325 -185.54594 0 80400 -185.54594 -185.54594 -0.019836634 -0.0018758546 -0.019490876 -0.03814317 -185.54594 0 80500 -185.54594 -185.54594 0.037365153 0.052607466 0.051361424 0.0081265694 -185.54594 0 80600 -185.54594 -185.54594 0.015024714 0.02475358 0.024352104 -0.0040315427 -185.54594 0 80667 -185.54594 -185.54594 -0.0099558878 -0.0071142089 -0.0099683444 -0.01278511 -185.54594 0 Loop time of 3.5301 on 1 procs for 280 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.545935789 -185.54593596 -185.54593596 Force two-norm initial, final = 0.00613221 7.50212e-05 Force max component initial, final = 0.00459194 5.33124e-05 Final line search alpha, max atom move = 0.5 2.66562e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2216 | 3.2216 | 3.2216 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071078 | 0.071078 | 0.071078 | 0.0 | 2.01 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.02 Other | | 0.2368 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 194.207 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 : 80667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80667 -185.54649 -185.54649 -2.1880936 0.028109534 -0.93622064 -5.6561695 -185.54649 0 80700 -185.5465 -185.5465 -0.058558361 0.061608447 -0.22655947 -0.010724056 -185.5465 0 80800 -185.5465 -185.5465 -0.030287115 -0.12537356 0.049202563 -0.01469035 -185.5465 0 80900 -185.5465 -185.5465 0.066747861 0.15433974 -0.031366932 0.077270773 -185.5465 0 81000 -185.5465 -185.5465 0.0063004594 -0.033958391 -0.016671661 0.069531431 -185.5465 0 81100 -185.5465 -185.5465 -0.0069258992 -0.0050167035 -0.0074072581 -0.008353736 -185.5465 0 81200 -185.5465 -185.5465 -0.000694686 -0.00086447916 -0.00054505778 -0.00067452107 -185.5465 0 81226 -185.5465 -185.5465 -0.00035628295 -3.7805065e-05 -0.00128078 0.00024973625 -185.5465 0 Loop time of 7.04659 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 = -185.54649427 -185.546498619 -185.546498619 Force two-norm initial, final = 0.0240346 7.376e-06 Force max component initial, final = 0.0235855 5.34058e-06 Final line search alpha, max atom move = 1 5.34058e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.323 | 6.323 | 6.323 | 0.0 | 89.73 Neigh | 0.045346 | 0.045346 | 0.045346 | 0.0 | 0.64 Comm | 0.18747 | 0.18747 | 0.18747 | 0.0 | 2.66 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.02 Other | | 0.4894 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22518 ave 22518 max 22518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22518 Ave neighs/atom = 194.121 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 : 81226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81226 -185.54722 -185.54722 -0.19640945 1.9101145 -1.1814047 -1.3179382 -185.54722 0 81300 -185.54722 -185.54722 -0.0055860188 -0.0068371838 -0.0031647144 -0.0067561583 -185.54722 0 81400 -185.54722 -185.54722 0.0086461392 0.011437058 0.009662431 0.004838929 -185.54722 0 81500 -185.54722 -185.54722 -9.9746685e-05 -8.6421811e-05 -0.00015340084 -5.9417407e-05 -185.54722 0 81550 -185.54722 -185.54722 -1.7647457e-05 -2.3442109e-05 1.5734031e-05 -4.5234294e-05 -185.54722 0 Loop time of 4.10284 on 1 procs for 324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.547220587 -185.547221037 -185.547221037 Force two-norm initial, final = 0.0109328 2.24368e-07 Force max component initial, final = 0.00796478 1.88618e-07 Final line search alpha, max atom move = 1 1.88618e-07 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6638 | 3.6638 | 3.6638 | 0.0 | 89.30 Neigh | 0.0030568 | 0.0030568 | 0.0030568 | 0.0 | 0.07 Comm | 0.13489 | 0.13489 | 0.13489 | 0.0 | 3.29 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.02 Other | | 0.3004 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 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 : 81550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81550 -185.54813 -185.54813 3.8018017 8.8175802 0.088062716 2.499762 -185.54813 0 81600 -185.54813 -185.54813 -0.091584402 -0.20606613 -0.096664284 0.027977214 -185.54813 0 81700 -185.54813 -185.54813 -0.0045956581 0.0099249488 0.0029536216 -0.026665545 -185.54813 0 81800 -185.54813 -185.54813 0.0040788329 0.0018500501 0.0058971889 0.0044892596 -185.54813 0 81900 -185.54813 -185.54813 3.0895173e-05 1.1814783e-05 0.00021003368 -0.00012916294 -185.54813 0 81941 -185.54813 -185.54813 5.4428412e-09 1.1634908e-07 1.7946228e-08 -1.1796679e-07 -185.54813 0 Loop time of 4.90622 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.548128508 -185.548131468 -185.548131468 Force two-norm initial, final = 0.0382844 2.8464e-08 Force max component initial, final = 0.0367674 5.83555e-09 Final line search alpha, max atom move = 0.5 2.91778e-09 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4733 | 4.4733 | 4.4733 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 2.48 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.02 Other | | 0.3103 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 81941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81941 -185.54931 -185.54931 -4.4411187 -5.090982 -2.089051 -6.1433231 -185.54931 0 82000 -185.54932 -185.54932 -0.097513784 0.020024326 -0.27248617 -0.040079509 -185.54932 0 82100 -185.54932 -185.54932 -0.064860619 0.2516109 -0.14624374 -0.29994902 -185.54932 0 82200 -185.54932 -185.54932 -0.00051716082 -0.0043530315 0.0029246946 -0.00012314556 -185.54932 0 82296 -185.54932 -185.54932 -1.4186677e-06 -3.1391648e-06 -2.0537192e-05 1.9420354e-05 -185.54932 0 Loop time of 4.47918 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.54931022 -185.549316773 -185.549316773 Force two-norm initial, final = 0.034575 3.35315e-06 Force max component initial, final = 0.0256171 7.64242e-07 Final line search alpha, max atom move = 0.5 3.82121e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9619 | 3.9619 | 3.9619 | 0.0 | 88.45 Neigh | 0.022535 | 0.022535 | 0.022535 | 0.0 | 0.50 Comm | 0.11611 | 0.11611 | 0.11611 | 0.0 | 2.59 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.02 Other | | 0.3777 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 82296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82296 -185.55067 -185.55067 -0.43641149 2.9600974 -1.9610404 -2.3082915 -185.55067 0 82300 -185.55067 -185.55067 0.77847261 2.8801923 -1.319357 0.77458251 -185.55067 0 82400 -185.55067 -185.55067 0.037706258 0.040547123 0.042268988 0.030302663 -185.55067 0 82500 -185.55067 -185.55067 0.00094703304 -0.016222503 0.02033418 -0.001270577 -185.55067 0 82600 -185.55067 -185.55067 -0.0018048903 -0.0016972355 -0.0020662596 -0.0016511757 -185.55067 0 82691 -185.55067 -185.55067 4.0379357e-08 5.1924886e-06 2.4825959e-07 -5.3196101e-06 -185.55067 0 Loop time of 4.97376 on 1 procs for 395 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 = -185.550668517 -185.550669691 -185.550669691 Force two-norm initial, final = 0.017773 6.23887e-08 Force max component initial, final = 0.0123429 2.21816e-08 Final line search alpha, max atom move = 1 2.21816e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4613 | 4.4613 | 4.4613 | 0.0 | 89.70 Neigh | 0.017793 | 0.017793 | 0.017793 | 0.0 | 0.36 Comm | 0.07291 | 0.07291 | 0.07291 | 0.0 | 1.47 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.02 Other | | 0.4208 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 82691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82691 -185.55217 -185.55217 -0.48070515 3.3516172 -2.2095238 -2.5842088 -185.55217 0 82700 -185.55217 -185.55217 0.14542363 0.44121939 -0.95530832 0.95035981 -185.55217 0 82800 -185.55217 -185.55217 -0.0015169694 0.0022837214 -0.0065228292 -0.00031180045 -185.55217 0 82900 -185.55217 -185.55217 -0.0014935179 -0.0023418932 -0.0044328085 0.002294148 -185.55217 0 83000 -185.55217 -185.55217 -5.2195583e-07 -7.9200635e-07 -2.6004678e-07 -5.1381437e-07 -185.55217 0 83100 -185.55217 -185.55217 -3.6840709e-09 7.7189616e-08 -1.1753616e-07 2.9294334e-08 -185.55217 0 83200 -185.55217 -185.55217 -1.6374449e-08 -5.911371e-09 -2.3284629e-08 -1.9927348e-08 -185.55217 0 83287 -185.55217 -185.55217 4.4009721e-11 2.5026118e-10 6.8811051e-13 -1.1892013e-10 -185.55217 0 Loop time of 7.51926 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.552172406 -185.552173859 -185.552173859 Force two-norm initial, final = 0.0200325 1.53435e-12 Force max component initial, final = 0.0139754 1.0435e-12 Final line search alpha, max atom move = 1 1.0435e-12 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.766 | 6.766 | 6.766 | 0.0 | 89.98 Neigh | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.02 Comm | 0.20136 | 0.20136 | 0.20136 | 0.0 | 2.68 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.02 Other | | 0.5489 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 83287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83287 -185.55382 -185.55382 -0.52359273 3.7388433 -2.4567062 -2.8529153 -185.55382 0 83300 -185.55382 -185.55382 0.17406668 1.0848992 -0.37119597 -0.19150316 -185.55382 0 83400 -185.55383 -185.55383 -0.006933933 0.015244138 -0.028237997 -0.00780794 -185.55383 0 83500 -185.55383 -185.55383 -0.00071351747 -0.0018428161 -0.00033762726 3.9890945e-05 -185.55383 0 83600 -185.55383 -185.55383 -0.00010739838 0.00054311908 0.0004421824 -0.0013074966 -185.55383 0 83682 -185.55383 -185.55383 -5.5260834e-08 5.1968297e-08 -1.9434511e-07 -2.3405693e-08 -185.55383 0 Loop time of 4.98452 on 1 procs for 395 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.553823458 -185.55382522 -185.55382522 Force two-norm initial, final = 0.0222608 4.47693e-08 Force max component initial, final = 0.01559 8.21872e-09 Final line search alpha, max atom move = 0.5 4.10936e-09 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4717 | 4.4717 | 4.4717 | 0.0 | 89.71 Neigh | 0.021975 | 0.021975 | 0.021975 | 0.0 | 0.44 Comm | 0.122 | 0.122 | 0.122 | 0.0 | 2.45 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.02 Other | | 0.3679 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22534 ave 22534 max 22534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22534 Ave neighs/atom = 194.259 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 : 83682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83682 -185.55562 -185.55562 -0.56491185 4.1213072 -2.7024132 -3.1136295 -185.55562 0 83700 -185.55562 -185.55562 0.038450198 -0.080434442 -0.19832637 0.39411141 -185.55562 0 83800 -185.55562 -185.55562 0.026567567 0.0091848798 0.049580958 0.020936861 -185.55562 0 83900 -185.55562 -185.55562 -3.2555983e-05 0.00070666038 -0.0021577593 0.001353431 -185.55562 0 84000 -185.55562 -185.55562 0.00030757714 0.00051406121 -0.00041341705 0.00082208726 -185.55562 0 84100 -185.55562 -185.55562 -1.2714819e-05 3.6484612e-05 2.7640961e-05 -0.00010227003 -185.55562 0 84200 -185.55562 -185.55562 -2.3586399e-09 3.738892e-09 -2.6082585e-09 -8.2065533e-09 -185.55562 0 84201 -185.55562 -185.55562 4.5142257e-09 1.8857728e-09 3.3997645e-09 8.2571398e-09 -185.55562 0 Loop time of 6.53394 on 1 procs for 519 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 = -185.555617143 -185.555619238 -185.555619238 Force two-norm initial, final = 0.0244544 5.16106e-11 Force max component initial, final = 0.0171846 3.44301e-11 Final line search alpha, max atom move = 1 3.44301e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8865 | 5.8865 | 5.8865 | 0.0 | 90.09 Neigh | 0.017941 | 0.017941 | 0.017941 | 0.0 | 0.27 Comm | 0.16071 | 0.16071 | 0.16071 | 0.0 | 2.46 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.02 Other | | 0.4675 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22534 ave 22534 max 22534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22534 Ave neighs/atom = 194.259 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 : 84201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84201 -185.55759 -185.55759 -0.63163804 -3.7474935 -2.9592437 4.811823 -185.55759 0 84300 -185.55761 -185.55761 -0.0061194586 0.36078192 -0.31689472 -0.062245578 -185.55761 0 84400 -185.55762 -185.55762 -0.31763668 -0.43384004 -0.6503087 0.1312387 -185.55762 0 84500 -185.55762 -185.55762 -0.046274659 0.08698467 -0.080904538 -0.14490411 -185.55762 0 84600 -185.55762 -185.55762 0.05926 0.049546044 -0.070176154 0.19841011 -185.55762 0 84700 -185.55762 -185.55762 0.025505402 0.25499763 0.14827238 -0.3267538 -185.55762 0 84800 -185.55762 -185.55762 0.070318534 0.059544924 0.04431649 0.10709419 -185.55762 0 84900 -185.55762 -185.55762 -0.0056145126 -0.014376715 -0.022191356 0.019724534 -185.55762 0 85000 -185.55762 -185.55762 -0.00094977928 -0.00080567354 -0.0010982702 -0.00094539409 -185.55762 0 85100 -185.55762 -185.55762 -4.5163247e-06 -1.4078356e-05 1.4537394e-06 -9.2435707e-07 -185.55762 0 85107 -185.55762 -185.55762 4.1180009e-07 4.5806923e-06 1.0206069e-05 -1.3551361e-05 -185.55762 0 Loop time of 11.541 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 = -185.557590865 -185.557617857 -185.557617857 Force two-norm initial, final = 0.0287638 7.34317e-08 Force max component initial, final = 0.0200638 5.65032e-08 Final line search alpha, max atom move = 1 5.65032e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 91.21 Neigh | 0.11823 | 0.11823 | 0.11823 | 0.0 | 1.02 Comm | 0.17006 | 0.17006 | 0.17006 | 0.0 | 1.47 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 0.02 Other | | 0.7238 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22537 ave 22537 max 22537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22537 Ave neighs/atom = 194.284 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 : 85107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85107 -185.55986 -185.55986 1.2691155 9.7674001 -1.7054529 -4.2546008 -185.55986 0 85200 -185.55987 -185.55987 -0.061573358 0.024294016 -0.089813823 -0.11920027 -185.55987 0 85300 -185.55987 -185.55987 0.022762424 -0.0258511 0.11570999 -0.021571624 -185.55987 0 85400 -185.55987 -185.55987 0.0077316762 -0.0038439244 -0.0022406541 0.029279607 -185.55987 0 85500 -185.55987 -185.55987 2.3110885e-05 -0.0024465676 0.0013863916 0.0011295087 -185.55987 0 85600 -185.55987 -185.55987 -0.0025483434 -0.0042079274 -0.0044234608 0.00098635801 -185.55987 0 85700 -185.55987 -185.55987 -1.2189195e-05 -1.055444e-05 -1.4727191e-05 -1.1285954e-05 -185.55987 0 85800 -185.55987 -185.55987 -4.0369956e-08 -5.2218336e-08 -6.9300109e-08 4.0857656e-10 -185.55987 0 85876 -185.55987 -185.55987 -3.1872335e-09 -4.9020509e-09 -5.3507131e-09 6.9106355e-10 -185.55987 0 Loop time of 9.67601 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.559860234 -185.559866789 -185.559866789 Force two-norm initial, final = 0.0451866 3.40889e-11 Force max component initial, final = 0.0407282 2.23121e-11 Final line search alpha, max atom move = 1 2.23121e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.716 | 8.716 | 8.716 | 0.0 | 90.08 Neigh | 0.023599 | 0.023599 | 0.023599 | 0.0 | 0.24 Comm | 0.21409 | 0.21409 | 0.21409 | 0.0 | 2.21 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.022024 | 0.022024 | 0.022024 | 0.0 | 0.23 Other | | 0.7001 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22540 ave 22540 max 22540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22540 Ave neighs/atom = 194.31 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 : 85876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85876 -185.56239 -185.56239 -4.9572483 -2.7245473 -3.8741691 -8.2730287 -185.56239 0 85900 -185.5624 -185.5624 0.19865909 0.1397738 0.10221498 0.35398848 -185.5624 0 86000 -185.5624 -185.5624 -0.014575915 -0.0065686818 -0.029200131 -0.0079589323 -185.5624 0 86100 -185.5624 -185.5624 -0.041839028 -0.059199224 -0.030290609 -0.036027251 -185.5624 0 86181 -185.5624 -185.5624 1.5162373e-05 -3.0286474e-06 9.8159969e-06 3.869977e-05 -185.5624 0 Loop time of 3.93783 on 1 procs for 305 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.562388588 -185.562397971 -185.562397971 Force two-norm initial, final = 0.0400269 4.1615e-07 Force max component initial, final = 0.0344973 1.6137e-07 Final line search alpha, max atom move = 1 1.6137e-07 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4451 | 3.4451 | 3.4451 | 0.0 | 87.49 Neigh | 0.21006 | 0.21006 | 0.21006 | 0.0 | 5.33 Comm | 0.098634 | 0.098634 | 0.098634 | 0.0 | 2.50 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.02 Other | | 0.1832 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22543 ave 22543 max 22543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22543 Ave neighs/atom = 194.336 Neighbor list builds = 24 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 : 86181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86181 -185.56505 -185.56505 -0.9327625 5.3075569 -3.7349025 -4.3709419 -185.56505 0 86200 -185.56505 -185.56505 0.020071507 0.016027028 0.023405266 0.020782227 -185.56505 0 86300 -185.56505 -185.56505 0.0083208211 -0.070995761 -0.050614961 0.14657319 -185.56505 0 86400 -185.56505 -185.56505 0.01364187 0.073118835 0.0011751961 -0.033368423 -185.56505 0 86500 -185.56505 -185.56505 6.9900775e-06 0.0010729268 -0.002301235 0.0012492784 -185.56505 0 86526 -185.56505 -185.56505 -0.0015023339 -0.0023722279 -0.00022272487 -0.0019120489 -185.56505 0 Loop time of 4.36737 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.565046058 -185.565049819 -185.565049819 Force two-norm initial, final = 0.0328164 1.87726e-05 Force max component initial, final = 0.0221308 9.89104e-06 Final line search alpha, max atom move = 1 9.89104e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8693 | 3.8693 | 3.8693 | 0.0 | 88.60 Neigh | 0.065859 | 0.065859 | 0.065859 | 0.0 | 1.51 Comm | 0.099256 | 0.099256 | 0.099256 | 0.0 | 2.27 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.02 Other | | 0.3321 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22543 ave 22543 max 22543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22543 Ave neighs/atom = 194.336 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 : 86526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86526 -185.5679 -185.5679 -5.083296 -4.0828855 -5.5241757 -5.6428269 -185.5679 0 86600 -185.5679 -185.5679 -0.101901 0.20932778 -0.20476686 -0.31026393 -185.5679 0 86700 -185.5679 -185.5679 -0.060860988 -0.24006468 -0.12421705 0.18169877 -185.5679 0 86800 -185.5679 -185.5679 0.062191832 0.036266227 0.10928823 0.041021041 -185.5679 0 86900 -185.5679 -185.5679 -0.0021438866 -0.0055213903 -0.0052956581 0.0043853887 -185.5679 0 86947 -185.5679 -185.5679 -0.00037759436 -0.0016170915 0.00032028825 0.00016402022 -185.5679 0 Loop time of 5.33359 on 1 procs for 421 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 = -185.567898497 -185.567904309 -185.567904309 Force two-norm initial, final = 0.037352 1.38447e-05 Force max component initial, final = 0.0235286 6.74249e-06 Final line search alpha, max atom move = 1 6.74249e-06 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8403 | 4.8403 | 4.8403 | 0.0 | 90.75 Neigh | 0.066308 | 0.066308 | 0.066308 | 0.0 | 1.24 Comm | 0.082952 | 0.082952 | 0.082952 | 0.0 | 1.56 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.02 Other | | 0.3431 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22551 ave 22551 max 22551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22551 Ave neighs/atom = 194.405 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 : 86947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86947 -185.57087 -185.57087 -1.0550759 5.8653895 -4.2346048 -4.7960124 -185.57087 0 87000 -185.57087 -185.57087 0.054740761 -0.13594453 0.14465055 0.15551626 -185.57087 0 87100 -185.57087 -185.57087 0.00010276173 9.7644559e-05 0.00053541068 -0.00032477006 -185.57087 0 87200 -185.57087 -185.57087 0.00012845016 -0.00062917868 0.00035266925 0.0006618599 -185.57087 0 87300 -185.57087 -185.57087 5.7219675e-07 9.2140957e-06 -3.1262747e-05 2.3765241e-05 -185.57087 0 87349 -185.57087 -185.57087 1.4292486e-07 -1.0904071e-07 -5.7160025e-08 5.9497533e-07 -185.57087 0 Loop time of 5.07241 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.570868195 -185.570872796 -185.570872796 Force two-norm initial, final = 0.0363983 4.42319e-09 Force max component initial, final = 0.0244555 2.48075e-09 Final line search alpha, max atom move = 0.5 1.24038e-09 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.549 | 4.549 | 4.549 | 0.0 | 89.68 Neigh | 0.0062056 | 0.0062056 | 0.0062056 | 0.0 | 0.12 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 2.82 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.02 Other | | 0.3732 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4707 ave 4707 max 4707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22543 ave 22543 max 22543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22543 Ave neighs/atom = 194.336 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87349 -185.57394 -185.57394 0.94443381 11.759615 -4.4664163 -4.4598971 -185.57394 0 87400 -185.57395 -185.57395 0.046556727 0.018760154 0.058841063 0.062068965 -185.57395 0 87500 -185.57395 -185.57395 0.032002033 0.045279429 -0.0078959417 0.058622612 -185.57395 0 87600 -185.57395 -185.57395 0.0018066274 -0.0020393731 0.0025185741 0.0049406814 -185.57395 0 87632 -185.57395 -185.57395 0.0011201751 0.0014751435 0.0015807587 0.00030462311 -185.57395 0 Loop time of 3.58797 on 1 procs for 283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.57394352 -185.573948774 -185.573948774 Force two-norm initial, final = 0.0557648 1.78662e-05 Force max component initial, final = 0.0490308 6.59112e-06 Final line search alpha, max atom move = 1 6.59112e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0585 | 3.0585 | 3.0585 | 0.0 | 85.24 Neigh | 0.039815 | 0.039815 | 0.039815 | 0.0 | 1.11 Comm | 0.21473 | 0.21473 | 0.21473 | 0.0 | 5.98 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.020965 | 0.020965 | 0.020965 | 0.0 | 0.58 Other | | 0.2539 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22543 ave 22543 max 22543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22543 Ave neighs/atom = 194.336 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 : 87632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87632 -185.57715 -185.57715 -1.137813 6.4355469 -4.6919064 -5.1570795 -185.57715 0 87700 -185.57716 -185.57716 0.12610724 0.16687778 0.16759632 0.043847627 -185.57716 0 87800 -185.57716 -185.57716 0.088892704 0.037803076 0.0038207982 0.22505424 -185.57716 0 87900 -185.57716 -185.57716 -0.026272222 -0.068750198 -0.049426279 0.03935981 -185.57716 0 88000 -185.57716 -185.57716 -0.00084116049 -0.0077057218 -0.029274277 0.034456518 -185.57716 0 88100 -185.57716 -185.57716 9.7575067e-05 0.0003163332 -0.00030364666 0.00028003867 -185.57716 0 88200 -185.57716 -185.57716 2.1606644e-08 1.0872552e-06 1.2234279e-06 -2.2458632e-06 -185.57716 0 88300 -185.57716 -185.57716 1.0701384e-10 3.3533455e-09 6.4242746e-09 -9.4565786e-09 -185.57716 0 88400 -185.57716 -185.57716 1.6342417e-09 -6.5050054e-09 -4.3905305e-09 1.5798261e-08 -185.57716 0 88500 -185.57716 -185.57716 -1.3689487e-09 -1.4264489e-09 -1.7712881e-09 -9.0910912e-10 -185.57716 0 88520 -185.57716 -185.57716 2.5338061e-09 6.6492161e-10 3.7459797e-09 3.1905168e-09 -185.57716 0 Loop time of 11.1599 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 = -185.577154347 -185.577159705 -185.577159705 Force two-norm initial, final = 0.039784 2.08845e-11 Force max component initial, final = 0.0268327 1.56189e-11 Final line search alpha, max atom move = 1 1.56189e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9328 | 9.9328 | 9.9328 | 0.0 | 89.00 Neigh | 0.079655 | 0.079655 | 0.079655 | 0.0 | 0.71 Comm | 0.2081 | 0.2081 | 0.2081 | 0.0 | 1.86 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0017974 | 0.0017974 | 0.0017974 | 0.0 | 0.02 Other | | 0.9371 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22551 ave 22551 max 22551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22551 Ave neighs/atom = 194.405 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88520 -185.58045 -185.58045 -1.160493 6.7478613 -4.9189802 -5.3103601 -185.58045 0 88600 -185.58045 -185.58045 -0.26308053 -0.26199195 -0.34996371 -0.17728592 -185.58045 0 88700 -185.58045 -185.58045 0.17904944 0.17702653 0.13159635 0.22852544 -185.58045 0 88800 -185.58045 -185.58045 0.029968669 0.03231447 0.025739952 0.031851586 -185.58045 0 88900 -185.58045 -185.58045 -0.010439304 -0.0079404196 -0.0071114719 -0.01626602 -185.58045 0 89000 -185.58045 -185.58045 -0.00020152179 0.00068979173 0.00049696976 -0.0017913269 -185.58045 0 89100 -185.58045 -185.58045 -3.983246e-07 -3.0777717e-07 -4.2821271e-07 -4.5898392e-07 -185.58045 0 89200 -185.58045 -185.58045 -5.4999295e-09 -4.6928976e-09 -6.7242948e-09 -5.082596e-09 -185.58045 0 89262 -185.58045 -185.58045 -2.9187954e-10 -3.0184963e-10 -1.956608e-10 -3.7812817e-10 -185.58045 0 Loop time of 9.36297 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 = -185.580447935 -185.580453681 -185.580453681 Force two-norm initial, final = 0.0414884 3.06566e-12 Force max component initial, final = 0.0281346 1.57659e-12 Final line search alpha, max atom move = 1 1.57659e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4992 | 8.4992 | 8.4992 | 0.0 | 90.77 Neigh | 0.046981 | 0.046981 | 0.046981 | 0.0 | 0.50 Comm | 0.21708 | 0.21708 | 0.21708 | 0.0 | 2.32 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.23 Other | | 0.5776 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22567 ave 22567 max 22567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22567 Ave neighs/atom = 194.543 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89262 -185.58383 -185.58383 2.8735326 9.6401742 -4.7606158 3.7410393 -185.58383 0 89300 -185.58384 -185.58384 0.3631087 0.76088673 0.45080397 -0.1223646 -185.58384 0 89400 -185.58384 -185.58384 -0.28436855 -0.053061942 -0.19163891 -0.60840481 -185.58384 0 89500 -185.58384 -185.58384 0.16625238 0.11816501 0.080939529 0.29965258 -185.58384 0 89600 -185.58384 -185.58384 -0.15215605 -0.14986876 -0.21265781 -0.09394159 -185.58384 0 89700 -185.58384 -185.58384 9.3057582e-05 -0.00022320188 0.00032324523 0.00017912939 -185.58384 0 89800 -185.58384 -185.58384 -5.9352487e-05 -4.9750976e-06 -0.00013094765 -4.2134716e-05 -185.58384 0 89900 -185.58384 -185.58384 1.7118327e-06 2.0109351e-05 -8.9343707e-06 -6.0394821e-06 -185.58384 0 90000 -185.58384 -185.58384 -3.1223568e-08 3.2271554e-07 -2.7188905e-07 -1.444972e-07 -185.58384 0 90100 -185.58384 -185.58384 -5.4637973e-09 -1.0962058e-08 1.0003719e-09 -6.4297062e-09 -185.58384 0 90180 -185.58384 -185.58384 -5.6290848e-11 -2.1314795e-10 4.7245139e-10 -4.2817598e-10 -185.58384 0 Loop time of 11.5276 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.583830093 -185.583841541 -185.583841541 Force two-norm initial, final = 0.0476857 3.05369e-12 Force max component initial, final = 0.0401935 1.96995e-12 Final line search alpha, max atom move = 1 1.96995e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.372 | 10.372 | 10.372 | 0.0 | 89.98 Neigh | 0.046954 | 0.046954 | 0.046954 | 0.0 | 0.41 Comm | 0.34822 | 0.34822 | 0.34822 | 0.0 | 3.02 Output | 0.016685 | 0.016685 | 0.016685 | 0.0 | 0.14 Modify | 0.022265 | 0.022265 | 0.022265 | 0.0 | 0.19 Other | | 0.7215 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22567 ave 22567 max 22567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22567 Ave neighs/atom = 194.543 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 : 90180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90180 -185.58734 -185.58734 0.78654725 12.843541 -5.3517275 -5.1321715 -185.58734 0 90200 -185.58735 -185.58735 -0.23971176 0.17087875 -1.0137396 0.12372557 -185.58735 0 90300 -185.58735 -185.58735 -0.0049843969 -0.0053735931 0.0032398294 -0.012819427 -185.58735 0 90400 -185.58735 -185.58735 0.0023187409 0.0015072887 0.0035912325 0.0018577015 -185.58735 0 90500 -185.58735 -185.58735 -1.1855499e-05 -8.7017322e-05 1.2139119e-05 3.9311705e-05 -185.58735 0 90589 -185.58735 -185.58735 1.610065e-07 1.3300502e-07 1.9110781e-07 1.5890667e-07 -185.58735 0 Loop time of 5.14392 on 1 procs for 409 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.587341568 -185.587348486 -185.587348486 Force two-norm initial, final = 0.0619765 6.69579e-09 Force max component initial, final = 0.0535507 1.15603e-09 Final line search alpha, max atom move = 0.5 5.78015e-10 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5903 | 4.5903 | 4.5903 | 0.0 | 89.24 Neigh | 0.003056 | 0.003056 | 0.003056 | 0.0 | 0.06 Comm | 0.098254 | 0.098254 | 0.098254 | 0.0 | 1.91 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.02 Other | | 0.4513 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22575 ave 22575 max 22575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22575 Ave neighs/atom = 194.612 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 : 90589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90589 -185.59092 -185.59092 -1.2654679 7.5245555 -5.5648513 -5.7561078 -185.59092 0 90600 -185.59092 -185.59092 2.8947732 3.7789543 2.6548426 2.2505228 -185.59092 0 90700 -185.59092 -185.59092 0.034880332 -0.034467987 0.1405131 -0.0014041158 -185.59092 0 90800 -185.59092 -185.59092 -0.017158283 -0.00089295236 -0.0020354589 -0.048546437 -185.59092 0 90900 -185.59092 -185.59092 -0.021478374 -0.046685614 -0.018165088 0.00041557894 -185.59092 0 91000 -185.59092 -185.59092 -4.874931e-05 -0.00015412847 0.00010342706 -9.5546522e-05 -185.59092 0 91030 -185.59092 -185.59092 -0.0015644117 -0.0015803338 -0.0012136731 -0.0018992283 -185.59092 0 Loop time of 5.57269 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.590916253 -185.590923049 -185.590923049 Force two-norm initial, final = 0.0460498 1.16332e-05 Force max component initial, final = 0.0313736 7.91892e-06 Final line search alpha, max atom move = 1 7.91892e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.007 | 5.007 | 5.007 | 0.0 | 89.85 Neigh | 0.089712 | 0.089712 | 0.089712 | 0.0 | 1.61 Comm | 0.059484 | 0.059484 | 0.059484 | 0.0 | 1.07 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.02 Other | | 0.4153 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22575 ave 22575 max 22575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22575 Ave neighs/atom = 194.612 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91030 -185.59454 -185.59454 2.7850312 9.2440072 -4.2512924 3.3623787 -185.59454 0 91100 -185.59456 -185.59456 -0.55593369 -0.51315695 -0.77301869 -0.38162541 -185.59456 0 91200 -185.59457 -185.59457 -0.64575312 -0.55140184 -1.1515985 -0.23425904 -185.59457 0 91300 -185.59457 -185.59457 0.089416801 -0.01461226 -0.26644458 0.54930724 -185.59457 0 91400 -185.59457 -185.59457 -0.53962236 -0.10586904 -0.29249789 -1.2205001 -185.59457 0 91500 -185.59457 -185.59457 0.0045139663 0.0066003302 0.0092420586 -0.00230049 -185.59457 0 91600 -185.59457 -185.59457 0.010861908 -0.015476671 0.0037092874 0.044353106 -185.59457 0 91700 -185.59457 -185.59457 -0.021804693 -0.025756287 -0.020937046 -0.018720746 -185.59457 0 91800 -185.59457 -185.59457 0.012469246 0.01716108 0.0071018969 0.013144762 -185.59457 0 91900 -185.59457 -185.59457 1.0389438e-06 -1.0329567e-05 -3.3525791e-06 1.6798977e-05 -185.59457 0 91950 -185.59457 -185.59457 6.8545286e-07 -8.9369132e-06 -1.8086375e-06 1.2801909e-05 -185.59457 0 Loop time of 11.7287 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.594535965 -185.594568997 -185.594568997 Force two-norm initial, final = 0.0450758 6.57196e-08 Force max component initial, final = 0.0385424 5.33775e-08 Final line search alpha, max atom move = 1 5.33775e-08 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.434 | 10.434 | 10.434 | 0.0 | 88.96 Neigh | 0.28163 | 0.28163 | 0.28163 | 0.0 | 2.40 Comm | 0.34243 | 0.34243 | 0.34243 | 0.0 | 2.92 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0018845 | 0.0018845 | 0.0018845 | 0.0 | 0.02 Other | | 0.6689 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22562 ave 22562 max 22562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22562 Ave neighs/atom = 194.5 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91950 -185.59827 -185.59827 -1.3183948 8.0370106 -5.9794316 -6.0127634 -185.59827 0 92000 -185.59827 -185.59827 -0.0057509159 -0.054730682 0.059813526 -0.022335592 -185.59827 0 92100 -185.59827 -185.59827 0.010796338 0.01325912 0.0055283585 0.013601537 -185.59827 0 92156 -185.59827 -185.59827 0.0028462924 0.0051591636 -0.0085542428 0.011933956 -185.59827 0 Loop time of 2.6144 on 1 procs for 206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.598265845 -185.598273222 -185.598273222 Force two-norm initial, final = 0.0489533 6.51002e-05 Force max component initial, final = 0.0335118 4.97615e-05 Final line search alpha, max atom move = 1 4.97615e-05 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2834 | 2.2834 | 2.2834 | 0.0 | 87.34 Neigh | 0.028007 | 0.028007 | 0.028007 | 0.0 | 1.07 Comm | 0.12115 | 0.12115 | 0.12115 | 0.0 | 4.63 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.02 Other | | 0.1813 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22570 ave 22570 max 22570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22570 Ave neighs/atom = 194.569 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92156 -185.60199 -185.60199 -1.315594 8.2875148 -6.1893247 -6.0449722 -185.60199 0 92200 -185.602 -185.602 0.19490548 0.70583292 0.041498545 -0.16261504 -185.602 0 92300 -185.602 -185.602 -0.04286962 -0.059578075 -0.04321115 -0.025819636 -185.602 0 92400 -185.602 -185.602 0.0063035003 -0.00076822029 0.013630426 0.0060482956 -185.602 0 92500 -185.602 -185.602 0.0041791303 0.021468945 0.0026658863 -0.01159744 -185.602 0 92597 -185.602 -185.602 -3.7566448e-07 1.1031594e-06 -2.7836315e-06 5.5347864e-07 -185.602 0 Loop time of 5.60171 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.601988989 -185.601996586 -185.601996586 Force two-norm initial, final = 0.0501907 9.61508e-08 Force max component initial, final = 0.0345559 2.10437e-08 Final line search alpha, max atom move = 1 2.10437e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8741 | 4.8741 | 4.8741 | 0.0 | 87.01 Neigh | 0.13271 | 0.13271 | 0.13271 | 0.0 | 2.37 Comm | 0.12497 | 0.12497 | 0.12497 | 0.0 | 2.23 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.021328 | 0.021328 | 0.021328 | 0.0 | 0.38 Other | | 0.4484 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22570 ave 22570 max 22570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22570 Ave neighs/atom = 194.569 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92597 -185.60572 -185.60572 -1.3145038 8.514567 -6.3775191 -6.0805592 -185.60572 0 92600 -185.60572 -185.60572 -0.010977593 0.032643903 1.1537338 -1.2193105 -185.60572 0 92700 -185.60573 -185.60573 -0.005025697 -0.014096876 0.0014429619 -0.0024231769 -185.60573 0 92800 -185.60573 -185.60573 -0.00075672907 -0.0010373694 -0.0014518243 0.00021900652 -185.60573 0 92900 -185.60573 -185.60573 -1.7197712e-06 -7.4213879e-06 3.219767e-06 -9.5769273e-07 -185.60573 0 92916 -185.60573 -185.60573 -4.3902457e-07 -1.1470866e-06 1.4372137e-06 -1.6072008e-06 -185.60573 0 Loop time of 4.05408 on 1 procs for 319 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 = -185.605719316 -185.605727059 -185.605727059 Force two-norm initial, final = 0.0513252 1.2607e-08 Force max component initial, final = 0.0355023 6.70146e-09 Final line search alpha, max atom move = 1 6.70146e-09 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7307 | 3.7307 | 3.7307 | 0.0 | 92.02 Neigh | 0.0062921 | 0.0062921 | 0.0062921 | 0.0 | 0.16 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 2.92 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.02 Other | | 0.1978 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22570 ave 22570 max 22570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22570 Ave neighs/atom = 194.569 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92916 -185.60944 -185.60944 -1.3064361 8.7330134 -6.5693436 -6.0829782 -185.60944 0 93000 -185.60945 -185.60945 0.21055723 0.24476719 0.10218093 0.28472356 -185.60945 0 93100 -185.60945 -185.60945 0.098141496 0.23889099 0.097684286 -0.042150791 -185.60945 0 93200 -185.60945 -185.60945 0.15492853 0.13921202 0.24363319 0.081940394 -185.60945 0 93300 -185.60945 -185.60945 -0.00031539087 -0.0019559436 0.0019915907 -0.0009818198 -185.60945 0 93344 -185.60945 -185.60945 -5.6801611e-05 -0.001285994 -0.0001974304 0.0013130195 -185.60945 0 Loop time of 5.39209 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.609444312 -185.609452173 -185.609452173 Force two-norm initial, final = 0.0523788 7.8896e-06 Force max component initial, final = 0.0364127 5.47477e-06 Final line search alpha, max atom move = 1 5.47477e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.86 | 4.86 | 4.86 | 0.0 | 90.13 Neigh | 0.079617 | 0.079617 | 0.079617 | 0.0 | 1.48 Comm | 0.11555 | 0.11555 | 0.11555 | 0.0 | 2.14 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.02 Other | | 0.3358 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22570 ave 22570 max 22570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22570 Ave neighs/atom = 194.569 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93344 -185.61315 -185.61315 -1.2941691 8.9359076 -6.7562182 -6.0621967 -185.61315 0 93400 -185.61316 -185.61316 0.031705546 0.045006791 0.019656313 0.030453535 -185.61316 0 93500 -185.61316 -185.61316 0.00090731035 0.00030819572 -0.0022080924 0.0046218277 -185.61316 0 93600 -185.61316 -185.61316 0.00033232668 -0.00094836995 0.00049463551 0.0014507145 -185.61316 0 93700 -185.61316 -185.61316 0.00014376822 0.00014192972 0.00014530302 0.00014407193 -185.61316 0 93781 -185.61316 -185.61316 -1.9823536e-09 -5.3627663e-08 -4.2438959e-08 9.0119561e-08 -185.61316 0 Loop time of 5.52462 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.613151099 -185.61315903 -185.61315903 Force two-norm initial, final = 0.0533354 8.87523e-10 Force max component initial, final = 0.0372582 3.75759e-10 Final line search alpha, max atom move = 1 3.75759e-10 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9698 | 4.9698 | 4.9698 | 0.0 | 89.96 Neigh | 0.067452 | 0.067452 | 0.067452 | 0.0 | 1.22 Comm | 0.063168 | 0.063168 | 0.063168 | 0.0 | 1.14 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.021354 | 0.021354 | 0.021354 | 0.0 | 0.39 Other | | 0.4027 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22586 ave 22586 max 22586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22586 Ave neighs/atom = 194.707 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93781 -185.61683 -185.61683 -1.2774083 9.1265592 -6.9372717 -6.0215124 -185.61683 0 93800 -185.61683 -185.61683 0.60797518 -0.14919752 0.80752501 1.165598 -185.61683 0 93900 -185.61683 -185.61683 0.015003361 0.034301612 0.00040391118 0.010304559 -185.61683 0 94000 -185.61683 -185.61683 0.021805975 -0.016582938 0.05910224 0.022898623 -185.61683 0 94100 -185.61683 -185.61683 0.012014489 0.0020866588 0.020685376 0.013271434 -185.61683 0 94200 -185.61683 -185.61683 1.2943528e-05 -2.9007166e-06 1.3999818e-05 2.7731483e-05 -185.61683 0 94234 -185.61683 -185.61683 3.663197e-06 -0.00012324482 0.000160512 -2.6277589e-05 -185.61683 0 Loop time of 5.75539 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.616826371 -185.616834325 -185.616834325 Force two-norm initial, final = 0.0542108 8.60649e-07 Force max component initial, final = 0.0380527 6.69267e-07 Final line search alpha, max atom move = 1 6.69267e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0816 | 5.0816 | 5.0816 | 0.0 | 88.29 Neigh | 0.0076454 | 0.0076454 | 0.0076454 | 0.0 | 0.13 Comm | 0.18257 | 0.18257 | 0.18257 | 0.0 | 3.17 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.02 Other | | 0.4823 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22586 ave 22586 max 22586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22586 Ave neighs/atom = 194.707 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94234 -185.62046 -185.62046 -1.2562042 9.3004701 -7.1126754 -5.9564072 -185.62046 0 94300 -185.62046 -185.62046 0.059781476 -0.34156799 0.411043 0.10986942 -185.62046 0 94400 -185.62046 -185.62046 0.00010100062 9.5690224e-05 0.00015299394 5.4317706e-05 -185.62046 0 94500 -185.62046 -185.62046 2.8397556e-06 1.2681474e-05 -5.2100825e-06 1.0478757e-06 -185.62046 0 94600 -185.62046 -185.62046 -4.0271095e-09 3.8094269e-07 -3.085121e-07 -8.4511917e-08 -185.62046 0 94610 -185.62046 -185.62046 3.6856977e-09 4.9324563e-09 1.2022006e-08 -5.8973694e-09 -185.62046 0 Loop time of 4.76071 on 1 procs for 376 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.620456439 -185.620464364 -185.620464364 Force two-norm initial, final = 0.0549849 1.52696e-09 Force max component initial, final = 0.0387774 3.52978e-10 Final line search alpha, max atom move = 0.5 1.76489e-10 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3323 | 4.3323 | 4.3323 | 0.0 | 91.00 Neigh | 0.0062463 | 0.0062463 | 0.0062463 | 0.0 | 0.13 Comm | 0.16637 | 0.16637 | 0.16637 | 0.0 | 3.49 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.02 Other | | 0.2549 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22585 ave 22585 max 22585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22585 Ave neighs/atom = 194.698 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94610 -185.62403 -185.62403 -1.2304011 9.458776 -7.2824395 -5.8675398 -185.62403 0 94700 -185.62403 -185.62403 -0.11598975 -0.15031192 -0.14580102 -0.051856305 -185.62403 0 94800 -185.62403 -185.62403 0.021771276 0.0085543777 0.0046021892 0.052157262 -185.62403 0 94900 -185.62404 -185.62404 -0.015764803 -0.24151004 0.10869475 0.085520874 -185.62404 0 95000 -185.62404 -185.62404 0.00069409237 0.0041493894 0.012288453 -0.014355565 -185.62404 0 95094 -185.62404 -185.62404 2.7630491e-06 1.5432577e-05 6.7371802e-06 -1.388061e-05 -185.62404 0 Loop time of 6.11197 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 = -185.624027237 -185.624035085 -185.624035085 Force two-norm initial, final = 0.0556644 1.22251e-07 Force max component initial, final = 0.0394371 6.43396e-08 Final line search alpha, max atom move = 1 6.43396e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4885 | 5.4885 | 5.4885 | 0.0 | 89.80 Neigh | 0.028054 | 0.028054 | 0.028054 | 0.0 | 0.46 Comm | 0.18943 | 0.18943 | 0.18943 | 0.0 | 3.10 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.02 Other | | 0.4048 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22585 ave 22585 max 22585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22585 Ave neighs/atom = 194.698 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95094 -185.62755 -185.62755 2.8436145 12.222121 -7.0666005 3.3753233 -185.62755 0 95100 -185.62756 -185.62756 0.25607178 0.38168444 0.28061155 0.10591935 -185.62756 0 95200 -185.62757 -185.62757 -0.0982908 -0.16234733 -0.26112065 0.12859558 -185.62757 0 95300 -185.62757 -185.62757 0.16000168 0.35535117 0.21207499 -0.087421126 -185.62757 0 95400 -185.62757 -185.62757 0.041781604 0.10742366 -0.14991502 0.16783617 -185.62757 0 95500 -185.62757 -185.62757 0.0031517641 0.0082145422 -0.00059508617 0.0018358362 -185.62757 0 95600 -185.62757 -185.62757 9.9890639e-06 -0.00073638469 0.0010468281 -0.00028047618 -185.62757 0 95676 -185.62757 -185.62757 -2.6842925e-06 -1.224505e-05 5.7530211e-06 -1.5608489e-06 -185.62757 0 Loop time of 7.37841 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.627553214 -185.62756599 -185.62756599 Force two-norm initial, final = 0.0607083 8.29169e-08 Force max component initial, final = 0.0509579 5.10513e-08 Final line search alpha, max atom move = 1 5.10513e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.55 | 6.55 | 6.55 | 0.0 | 88.77 Neigh | 0.070827 | 0.070827 | 0.070827 | 0.0 | 0.96 Comm | 0.20168 | 0.20168 | 0.20168 | 0.0 | 2.73 Output | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.28 Modify | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.29 Other | | 0.5137 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22577 ave 22577 max 22577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22577 Ave neighs/atom = 194.629 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 : 95676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95676 -185.63101 -185.63101 -1.1933029 9.7048662 -7.5911126 -5.6936623 -185.63101 0 95700 -185.63102 -185.63102 -1.0188479 0.13166618 -1.6478812 -1.5403288 -185.63102 0 95800 -185.63102 -185.63102 0.00038016376 0.0027332945 0.0052660003 -0.0068588035 -185.63102 0 95803 -185.63102 -185.63102 0.00066682693 0.00052063615 0.0025221618 -0.0010423172 -185.63102 0 Loop time of 1.64962 on 1 procs for 127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.631008036 -185.63101562 -185.63101562 Force two-norm initial, final = 0.0567784 2.36222e-05 Force max component initial, final = 0.0404636 1.05163e-05 Final line search alpha, max atom move = 1 1.05163e-05 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 84.98 Neigh | 0.090889 | 0.090889 | 0.090889 | 0.0 | 5.51 Comm | 0.043973 | 0.043973 | 0.043973 | 0.0 | 2.67 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Other | | 0.1126 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22569 ave 22569 max 22569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22569 Ave neighs/atom = 194.56 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95803 -185.63435 -185.63435 -1.1524279 9.812864 -7.738536 -5.5316116 -185.63435 0 95900 -185.63436 -185.63436 0.0050613883 0.0037730145 0.0043431101 0.0070680405 -185.63436 0 96000 -185.63436 -185.63436 0.00087120903 0.00094986886 0.0014023747 0.00026138349 -185.63436 0 96100 -185.63436 -185.63436 1.6564748e-07 -3.3943708e-06 7.3556095e-06 -3.4642963e-06 -185.63436 0 96200 -185.63436 -185.63436 -1.3823949e-06 -7.5988082e-07 -1.5846514e-06 -1.8026526e-06 -185.63436 0 96300 -185.63436 -185.63436 7.4803362e-07 1.1518634e-06 1.273047e-07 9.649328e-07 -185.63436 0 96400 -185.63436 -185.63436 -7.6411861e-07 -1.779994e-07 -1.2391734e-06 -8.7518307e-07 -185.63436 0 96500 -185.63436 -185.63436 5.2418324e-07 8.2268433e-07 2.2722084e-07 5.2264454e-07 -185.63436 0 96560 -185.63436 -185.63436 1.9481212e-07 3.0533898e-07 4.4008584e-07 -1.6098847e-07 -185.63436 0 Loop time of 9.52648 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 = -185.634354497 -185.634361828 -185.634361828 Force two-norm initial, final = 0.057157 2.38363e-09 Force max component initial, final = 0.0409135 1.83495e-09 Final line search alpha, max atom move = 1 1.83495e-09 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5678 | 8.5678 | 8.5678 | 0.0 | 89.94 Neigh | 0.089441 | 0.089441 | 0.089441 | 0.0 | 0.94 Comm | 0.26707 | 0.26707 | 0.26707 | 0.0 | 2.80 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.038317 | 0.038317 | 0.038317 | 0.0 | 0.40 Other | | 0.5635 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22573 ave 22573 max 22573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22573 Ave neighs/atom = 194.595 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96560 -185.63758 -185.63758 -1.1079288 9.9018916 -7.8838013 -5.3418768 -185.63758 0 96600 -185.63759 -185.63759 0.014379961 0.094494169 -0.013021863 -0.038332423 -185.63759 0 96700 -185.63759 -185.63759 0.0093502576 0.01149544 0.0024983319 0.014057 -185.63759 0 96706 -185.63759 -185.63759 0.00080477936 -0.0013216607 -0.0016422026 0.0053782014 -185.63759 0 Loop time of 1.88751 on 1 procs for 146 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.637582298 -185.637589383 -185.637589383 Force two-norm initial, final = 0.0574431 3.39306e-05 Force max component initial, final = 0.0412843 2.24238e-05 Final line search alpha, max atom move = 1 2.24238e-05 Iterations, force evaluations = 146 291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6217 | 1.6217 | 1.6217 | 0.0 | 85.92 Neigh | 0.085128 | 0.085128 | 0.085128 | 0.0 | 4.51 Comm | 0.044779 | 0.044779 | 0.044779 | 0.0 | 2.37 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.02 Other | | 0.1355 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22573 ave 22573 max 22573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22573 Ave neighs/atom = 194.595 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96706 -185.64068 -185.64068 -1.0569706 9.9721527 -8.0210371 -5.1220275 -185.64068 0 96800 -185.64068 -185.64068 -0.0094421117 0.048477523 -0.070920682 -0.0058831763 -185.64068 0 96900 -185.64068 -185.64068 0.0082734478 0.023066969 0.037822644 -0.036069269 -185.64068 0 97000 -185.64068 -185.64068 0.00061336169 -0.072523552 0.049487751 0.024875886 -185.64068 0 97100 -185.64068 -185.64068 0.002504173 0.0061863361 0.0025283362 -0.0012021533 -185.64068 0 97112 -185.64068 -185.64068 0.0008899457 -0.0003510211 0.0035057501 -0.00048489191 -185.64068 0 Loop time of 5.14255 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.640676104 -185.640682855 -185.640682855 Force two-norm initial, final = 0.0576239 1.62162e-05 Force max component initial, final = 0.0415768 1.46171e-05 Final line search alpha, max atom move = 1 1.46171e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5799 | 4.5799 | 4.5799 | 0.0 | 89.06 Neigh | 0.028028 | 0.028028 | 0.028028 | 0.0 | 0.55 Comm | 0.17198 | 0.17198 | 0.17198 | 0.0 | 3.34 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.021275 | 0.021275 | 0.021275 | 0.0 | 0.41 Other | | 0.3412 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22565 ave 22565 max 22565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22565 Ave neighs/atom = 194.526 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97112 -185.64362 -185.64362 -1.0016752 10.02601 -8.1437807 -4.8872546 -185.64362 0 97200 -185.64363 -185.64363 -0.005037225 -0.0029254277 0.0011257694 -0.013312017 -185.64363 0 97300 -185.64363 -185.64363 -0.0054213099 -0.0044258036 -0.0064087102 -0.0054294159 -185.64363 0 97400 -185.64363 -185.64363 -0.0019984398 -0.0015969574 -0.0031084267 -0.0012899352 -185.64363 0 97500 -185.64363 -185.64363 -0.00015825421 -0.00022593038 -7.9279195e-05 -0.00016955307 -185.64363 0 97533 -185.64363 -185.64363 -1.1079923e-06 8.6175263e-06 -1.3563887e-05 1.6223844e-06 -185.64363 0 Loop time of 5.34877 on 1 procs for 421 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.643620222 -185.643626638 -185.643626638 Force two-norm initial, final = 0.0577174 4.37853e-07 Force max component initial, final = 0.041801 6.63043e-08 Final line search alpha, max atom move = 0.5 3.31522e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8012 | 4.8012 | 4.8012 | 0.0 | 89.76 Neigh | 0.067041 | 0.067041 | 0.067041 | 0.0 | 1.25 Comm | 0.16465 | 0.16465 | 0.16465 | 0.0 | 3.08 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.02 Other | | 0.3148 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22565 ave 22565 max 22565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22565 Ave neighs/atom = 194.526 Neighbor list builds = 13 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 : 97533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97533 -185.6464 -185.6464 -0.94228063 10.060402 -8.2674113 -4.6198331 -185.6464 0 97600 -185.6464 -185.6464 -0.22932149 -0.52152542 0.099225143 -0.26566418 -185.6464 0 97700 -185.64641 -185.64641 0.011041595 0.015606502 0.0090534014 0.0084648811 -185.64641 0 97800 -185.64641 -185.64641 -0.0011143605 -0.0037647111 0.0019127128 -0.0014910832 -185.64641 0 97900 -185.64641 -185.64641 1.8226409e-05 3.2221922e-05 -5.3288238e-05 7.5745544e-05 -185.64641 0 Loop time of 4.60339 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.646398966 -185.646405007 -185.646405007 Force two-norm initial, final = 0.0577298 5.61518e-06 Force max component initial, final = 0.0419441 9.82951e-07 Final line search alpha, max atom move = 1 9.82951e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1188 | 4.1188 | 4.1188 | 0.0 | 89.47 Neigh | 0.0045767 | 0.0045767 | 0.0045767 | 0.0 | 0.10 Comm | 0.05942 | 0.05942 | 0.05942 | 0.0 | 1.29 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.016993 | 0.016993 | 0.016993 | 0.0 | 0.37 Other | | 0.4035 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22565 ave 22565 max 22565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22565 Ave neighs/atom = 194.526 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 : 97900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97900 -185.649 -185.649 -0.87688326 10.075223 -8.3794829 -4.32639 -185.649 0 98000 -185.649 -185.649 -0.055178676 -0.082684873 -0.095857086 0.01300593 -185.649 0 98100 -185.649 -185.649 0.030303411 0.039301189 0.034756647 0.016852398 -185.649 0 98200 -185.649 -185.649 -0.015820154 -0.019976048 -0.02554921 -0.0019352029 -185.649 0 98300 -185.649 -185.649 0.0004935271 0.0063689213 0.0010373479 -0.0059256879 -185.649 0 98400 -185.649 -185.649 2.189673e-06 2.5568332e-07 -3.163841e-06 9.4771765e-06 -185.649 0 98500 -185.649 -185.649 4.412332e-08 -1.9780901e-08 9.0235007e-08 6.1915854e-08 -185.649 0 98600 -185.649 -185.649 2.3490531e-10 5.1932708e-10 2.2381402e-11 1.6300746e-10 -185.649 0 98700 -185.649 -185.649 2.7445774e-09 2.2211034e-09 2.9395362e-09 3.0730924e-09 -185.649 0 Loop time of 10.044 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.648996522 -185.649002163 -185.649002163 Force two-norm initial, final = 0.0576453 2.02373e-11 Force max component initial, final = 0.0420055 1.28124e-11 Final line search alpha, max atom move = 1 1.28124e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1787 | 9.1787 | 9.1787 | 0.0 | 91.38 Neigh | 0.0045691 | 0.0045691 | 0.0045691 | 0.0 | 0.05 Comm | 0.23181 | 0.23181 | 0.23181 | 0.0 | 2.31 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.02 Other | | 0.627 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22565 ave 22565 max 22565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22565 Ave neighs/atom = 194.526 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 : 98700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98700 -185.6514 -185.6514 -0.80643409 10.070491 -8.4831654 -4.0066274 -185.6514 0 98800 -185.6514 -185.6514 0.0055455665 0.029395117 0.012576692 -0.02533511 -185.6514 0 98900 -185.6514 -185.6514 0.0085834992 -0.018001722 -0.0024895153 0.046241736 -185.6514 0 98944 -185.6514 -185.6514 0.00087791064 -0.0017535462 -0.00057222192 0.0049595 -185.6514 0 Loop time of 3.09102 on 1 procs for 244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.65139707 -185.651402282 -185.651402282 Force two-norm initial, final = 0.0574775 2.77105e-05 Force max component initial, final = 0.0419855 2.06772e-05 Final line search alpha, max atom move = 1 2.06772e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.801 | 2.801 | 2.801 | 0.0 | 90.62 Neigh | 0.0046329 | 0.0046329 | 0.0046329 | 0.0 | 0.15 Comm | 0.073879 | 0.073879 | 0.073879 | 0.0 | 2.39 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.02 Other | | 0.2109 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22557 ave 22557 max 22557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22557 Ave neighs/atom = 194.457 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 : 98944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98944 -185.65358 -185.65358 -0.73000734 10.044177 -8.5788501 -3.6553485 -185.65358 0 99000 -185.65359 -185.65359 -0.099551539 0.040035383 -0.52786946 0.18917946 -185.65359 0 99100 -185.65359 -185.65359 0.003234089 0.040289829 -0.0085315637 -0.022055999 -185.65359 0 99200 -185.65359 -185.65359 0.0038916032 -0.015424067 -0.021882947 0.048981823 -185.65359 0 99300 -185.65359 -185.65359 -0.0044372083 0.021804585 0.0091996986 -0.044315909 -185.65359 0 99400 -185.65359 -185.65359 0.00036491336 0.00019754138 4.6443576e-06 0.00089255435 -185.65359 0 99406 -185.65359 -185.65359 -3.4207592e-05 -2.2481852e-05 0.00085994924 -0.00094009016 -185.65359 0 Loop time of 5.84839 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.653584778 -185.65358958 -185.65358958 Force two-norm initial, final = 0.0572214 5.37788e-06 Force max component initial, final = 0.0418755 3.9194e-06 Final line search alpha, max atom move = 1 3.9194e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3679 | 5.3679 | 5.3679 | 0.0 | 91.78 Neigh | 0.025042 | 0.025042 | 0.025042 | 0.0 | 0.43 Comm | 0.12146 | 0.12146 | 0.12146 | 0.0 | 2.08 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.02 Other | | 0.3328 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 99406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99406 -185.65554 -185.65554 -0.65034118 10.001501 -8.6638758 -3.2886492 -185.65554 0 99500 -185.65555 -185.65555 0.0082786333 0.013923468 0.010105594 0.00080683772 -185.65555 0 99600 -185.65555 -185.65555 0.012994841 0.0034738964 0.016841136 0.01866949 -185.65555 0 99700 -185.65555 -185.65555 0.00022950048 0.00023425507 -0.00040086987 0.00085511624 -185.65555 0 99800 -185.65555 -185.65555 -2.0360224e-06 -0.00010640089 -0.00035166834 0.00045196116 -185.65555 0 99840 -185.65555 -185.65555 9.0273391e-09 -4.721252e-08 2.6234187e-08 4.806035e-08 -185.65555 0 Loop time of 5.4481 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.655544004 -185.655548359 -185.655548359 Force two-norm initial, final = 0.0569119 3.62075e-10 Force max component initial, final = 0.0416973 2.0037e-10 Final line search alpha, max atom move = 1 2.0037e-10 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0136 | 5.0136 | 5.0136 | 0.0 | 92.03 Neigh | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.40 Comm | 0.11566 | 0.11566 | 0.11566 | 0.0 | 2.12 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.02 Other | | 0.2958 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22549 ave 22549 max 22549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22549 Ave neighs/atom = 194.388 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 : 99840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99840 -185.65726 -185.65726 -0.56473797 9.9369204 -8.7421667 -2.8889677 -185.65726 0 99900 -185.65726 -185.65726 0.068971735 0.1466689 -0.10052397 0.16077027 -185.65726 0 100000 -185.65726 -185.65726 0.0015463454 0.0017712757 -0.0061095079 0.0089772684 -185.65726 0 100100 -185.65726 -185.65726 0.011938763 0.0097433788 -0.00679639 0.0328693 -185.65726 0 100200 -185.65726 -185.65726 -0.00067905855 -0.0008772952 -0.00044960261 -0.00071027782 -185.65726 0 100300 -185.65726 -185.65726 -3.9176486e-06 -4.7346536e-06 -3.4100541e-06 -3.6082382e-06 -185.65726 0 100318 -185.65726 -185.65726 -6.517487e-07 -5.3881512e-07 -5.6464457e-07 -8.517864e-07 -185.65726 0 Loop time of 5.99074 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.65725914 -185.657263079 -185.657263079 Force two-norm initial, final = 0.0565308 5.0587e-09 Force max component initial, final = 0.0414279 3.5512e-09 Final line search alpha, max atom move = 1 3.5512e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3801 | 5.3801 | 5.3801 | 0.0 | 89.81 Neigh | 0.021984 | 0.021984 | 0.021984 | 0.0 | 0.37 Comm | 0.17902 | 0.17902 | 0.17902 | 0.0 | 2.99 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.02 Other | | 0.4084 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 100318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100318 -185.65871 -185.65871 -0.47425745 9.8520806 -8.8104379 -2.464415 -185.65871 0 100400 -185.65872 -185.65872 0.17988484 0.17356702 0.22326285 0.14282465 -185.65872 0 100500 -185.65872 -185.65872 0.025859193 0.055089185 -0.0039454487 0.026433844 -185.65872 0 100600 -185.65872 -185.65872 0.00046616397 -0.013659993 0.016473016 -0.0014145315 -185.65872 0 100700 -185.65872 -185.65872 -0.017084288 0.028104811 -0.01913885 -0.060218824 -185.65872 0 100800 -185.65872 -185.65872 -8.8410861e-06 0.00030751014 1.8969761e-05 -0.00035300316 -185.65872 0 100803 -185.65872 -185.65872 -0.0010737185 -0.001494103 -0.00028720602 -0.0014398465 -185.65872 0 Loop time of 6.08978 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.658714873 -185.658718419 -185.658718419 Force two-norm initial, final = 0.0560926 8.75725e-06 Force max component initial, final = 0.041074 6.22859e-06 Final line search alpha, max atom move = 1 6.22859e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5184 | 5.5184 | 5.5184 | 0.0 | 90.62 Neigh | 0.021996 | 0.021996 | 0.021996 | 0.0 | 0.36 Comm | 0.065067 | 0.065067 | 0.065067 | 0.0 | 1.07 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.02 Other | | 0.483 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 100803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100803 -185.6599 -185.6599 -0.38003065 9.7454725 -8.8696721 -2.0158924 -185.6599 0 100900 -185.6599 -185.6599 0.040363458 0.097545806 0.067221916 -0.043677348 -185.6599 0 101000 -185.6599 -185.6599 0.012271759 0.015047647 0.017152556 0.0046150739 -185.6599 0 101100 -185.6599 -185.6599 0.0022843755 -0.0003596154 -0.0058650639 0.013077806 -185.6599 0 101200 -185.6599 -185.6599 -0.00064174402 -0.00095874578 -0.0024106709 0.0014441846 -185.6599 0 101300 -185.6599 -185.6599 -4.2009788e-07 -1.0729007e-06 4.9708902e-07 -6.8448198e-07 -185.6599 0 101311 -185.6599 -185.6599 -2.007528e-07 -7.7975586e-08 -5.6043925e-07 3.6156436e-08 -185.6599 0 Loop time of 6.41263 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.659896153 -185.659899343 -185.659899343 Force two-norm initial, final = 0.0556059 1.4382e-08 Force max component initial, final = 0.0406293 2.91265e-09 Final line search alpha, max atom move = 0.5 1.45633e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9118 | 5.9118 | 5.9118 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14373 | 0.14373 | 0.14373 | 0.0 | 2.24 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.02 Other | | 0.3558 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 101311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101311 -185.66085 -185.66085 -2.3517212 11.623894 -15.051268 -3.6277894 -185.66085 0 101400 -185.66086 -185.66086 0.10522771 0.047303374 0.35530681 -0.086927049 -185.66086 0 101500 -185.66086 -185.66086 0.013626879 0.0085909911 0.014957421 0.017332224 -185.66086 0 101600 -185.66086 -185.66086 -0.0020153446 -0.00090877836 -0.007810567 0.0026733116 -185.66086 0 101700 -185.66086 -185.66086 -1.3978031e-05 -5.4155656e-06 -8.8885181e-07 -3.5629675e-05 -185.66086 0 101723 -185.66086 -185.66086 -5.2707785e-06 -3.2642713e-06 9.908166e-06 -2.245623e-05 -185.66086 0 Loop time of 5.20787 on 1 procs for 412 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.66085333 -185.660859862 -185.660859862 Force two-norm initial, final = 0.0807389 6.16515e-07 Force max component initial, final = 0.0627493 1.47162e-07 Final line search alpha, max atom move = 0.5 7.3581e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7066 | 4.7066 | 4.7066 | 0.0 | 90.38 Neigh | 0.02342 | 0.02342 | 0.02342 | 0.0 | 0.45 Comm | 0.10251 | 0.10251 | 0.10251 | 0.0 | 1.97 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.017142 | 0.017142 | 0.017142 | 0.0 | 0.33 Other | | 0.358 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 101723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101723 -185.66153 -185.66153 -0.2289099 9.440026 -9.0157749 -1.1109809 -185.66153 0 101800 -185.66153 -185.66153 0.012591463 -0.012574657 0.017796364 0.032552683 -185.66153 0 101856 -185.66153 -185.66153 0.0027905346 -0.0012579343 0.003312247 0.0063172909 -185.66153 0 Loop time of 1.67215 on 1 procs for 133 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 = -185.661531679 -185.661534323 -185.661534323 Force two-norm initial, final = 0.0546292 3.60582e-05 Force max component initial, final = 0.039355 2.63366e-05 Final line search alpha, max atom move = 1 2.63366e-05 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.544 | 1.544 | 1.544 | 0.0 | 92.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026927 | 0.026927 | 0.026927 | 0.0 | 1.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Other | | 0.1009 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 101856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101856 -185.66189 -185.66189 -0.11679277 9.2740304 -9.0432383 -0.58117044 -185.66189 0 101900 -185.66189 -185.66189 -0.056136002 -0.065030479 -0.041375551 -0.062001976 -185.66189 0 102000 -185.66189 -185.66189 -0.00095643963 -0.0099386043 0.0024445215 0.0046247639 -185.66189 0 102100 -185.66189 -185.66189 -5.036558e-05 -0.00012760019 -0.00025199825 0.0002285017 -185.66189 0 102200 -185.66189 -185.66189 -1.8357151e-05 -6.6339407e-05 -8.570237e-05 9.6970325e-05 -185.66189 0 102211 -185.66189 -185.66189 -2.1390345e-08 6.9274408e-07 -1.543371e-07 -6.0257801e-07 -185.66189 0 Loop time of 4.45801 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.661888506 -185.661890982 -185.661890982 Force two-norm initial, final = 0.0540634 2.09054e-08 Force max component initial, final = 0.0386629 4.26216e-09 Final line search alpha, max atom move = 0.5 2.13108e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9743 | 3.9743 | 3.9743 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074605 | 0.074605 | 0.074605 | 0.0 | 1.67 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.02 Other | | 0.4082 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 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 : 102211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102211 -185.66191 -185.66191 -0.0060187402 9.0904296 -9.0672503 -0.041235559 -185.66191 0 102300 -185.66192 -185.66192 0.00047343106 0.0015668643 0.00050959527 -0.00065616638 -185.66192 0 102400 -185.66192 -185.66192 0.0016879149 0.0032530033 0.00098601126 0.00082473019 -185.66192 0 102500 -185.66192 -185.66192 0.00012303795 4.5882893e-05 -0.00020986076 0.00053309172 -185.66192 0 102600 -185.66192 -185.66192 1.3815286e-05 1.5765313e-05 -0.00017347949 0.00019916004 -185.66192 0 102700 -185.66192 -185.66192 -4.4290345e-06 -6.6165504e-06 -9.6493802e-07 -5.705615e-06 -185.66192 0 102800 -185.66192 -185.66192 -2.4250508e-08 7.436943e-07 -5.7820581e-07 -2.3824002e-07 -185.66192 0 102900 -185.66192 -185.66192 3.876806e-06 1.8370616e-06 3.9656832e-06 5.8276733e-06 -185.66192 0 102945 -185.66192 -185.66192 1.0575945e-08 7.2713979e-09 -9.4577351e-09 3.3914171e-08 -185.66192 0 Loop time of 9.20671 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.661914233 -185.661916611 -185.661916611 Force two-norm initial, final = 0.0535329 6.70449e-10 Force max component initial, final = 0.0378975 1.63449e-10 Final line search alpha, max atom move = 0.5 8.17243e-11 Iterations, force evaluations = 734 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2771 | 8.2771 | 8.2771 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28165 | 0.28165 | 0.28165 | 0.0 | 3.06 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.02 Other | | 0.6461 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22541 ave 22541 max 22541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22541 Ave neighs/atom = 194.319 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:22:01 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.12623 6.12623 6.12623 Created orthogonal box = (0 0 0) to (7.50307 4.3319 205.145) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.0041 8.6638 10.6109 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 = 14.2649 ghost atom cutoff = 14.2649 binsize = 7.13245, bins = 2 1 29 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -185.046 -185.046 197.90973 -250.94324 -250.94324 1095.6157 -185.046 0 100 -185.2621 -185.2621 31.965365 47.603916 47.603916 0.68826407 -185.2621 0 200 -185.27075 -185.27075 15.667973 16.688729 11.038651 19.27654 -185.27075 0 300 -185.27365 -185.27365 13.931087 20.993313 10.516137 10.283811 -185.27365 0 400 -185.27415 -185.27415 -3.208387 -0.93025546 -0.90844557 -7.7864601 -185.27415 0 500 -185.27474 -185.27474 -3.1884527 -1.5284277 -0.27648066 -7.7604497 -185.27474 0 600 -185.49125 -185.49125 -73.519268 -43.09208 44.977397 -222.44312 -185.49125 0 700 -185.59257 -185.59257 -52.846796 -9.2232223 -72.230453 -77.086714 -185.59257 0 800 -185.63533 -185.63533 18.789367 7.2888709 28.217172 20.862058 -185.63533 0 900 -185.64858 -185.64858 -2.0265183 10.089196 0.90456174 -17.073313 -185.64858 0 1000 -185.6563 -185.6563 -7.2975093 -12.792993 -15.548342 6.4488069 -185.6563 0 1100 -185.6578 -185.6578 -13.706381 -21.576347 -17.529055 -2.0137418 -185.6578 0 1200 -185.66061 -185.66061 3.3637271 5.5843803 3.5354223 0.97137854 -185.66061 0 1300 -185.66195 -185.66195 3.7064138 8.0007294 -1.0749977 4.1935097 -185.66195 0 1400 -185.66674 -185.66674 1.487419 -4.411484 4.1107136 4.7630274 -185.66674 0 1500 -185.66798 -185.66798 7.9598986 7.1122324 2.3573538 14.41011 -185.66798 0 1600 -185.66827 -185.66827 1.7288791 -0.29720357 -0.16855366 5.6523946 -185.66827 0 1700 -185.66883 -185.66883 4.1771533 1.828717 -3.7521001 14.454843 -185.66883 0 1800 -185.66914 -185.66914 -1.1340182 -2.4049994 -1.7340151 0.73695978 -185.66914 0 1900 -185.66924 -185.66924 2.8590014 3.3199329 2.6760742 2.5809971 -185.66924 0 2000 -185.66934 -185.66934 0.20529875 0.15600413 0.092747303 0.36714483 -185.66934 0 2100 -185.66942 -185.66942 -1.4938819 -2.7243041 -1.8537516 0.096410091 -185.66942 0 2200 -185.66951 -185.66951 0.59388799 0.5067096 0.62523963 0.64971474 -185.66951 0 2300 -185.66954 -185.66954 -0.38569641 0.70377138 -1.2993571 -0.56150345 -185.66954 0 2400 -185.66956 -185.66956 -0.50783553 -0.88348142 -0.717292 0.077266834 -185.66956 0 2500 -185.66956 -185.66956 -0.074653816 -0.43885793 0.11655477 0.098341712 -185.66956 0 2600 -185.66956 -185.66956 0.064882208 0.11863936 -0.00039290102 0.076400163 -185.66956 0 2700 -185.66956 -185.66956 0.096854429 0.014676503 0.16280419 0.11308259 -185.66956 0 2800 -185.66956 -185.66956 -0.036456697 -0.024629739 -0.072866326 -0.011874024 -185.66956 0 2900 -185.66956 -185.66956 0.028472131 -0.028324745 0.026892821 0.086848316 -185.66956 0 3000 -185.66956 -185.66956 -0.036611223 -0.013200532 0.010192547 -0.10682568 -185.66956 0 3100 -185.66956 -185.66956 0.00016722628 0.0053202981 0.00071959162 -0.0055382108 -185.66956 0 3200 -185.66956 -185.66956 -0.00024269916 -0.00014671657 -0.00046565064 -0.00011573026 -185.66956 0 3300 -185.66956 -185.66956 -0.0092351993 -0.010341878 -0.045495995 0.028132274 -185.66956 0 3400 -185.66956 -185.66956 -0.0011973626 -0.0016051465 -0.00049774339 -0.001489198 -185.66956 0 3432 -185.66956 -185.66956 -2.6501364e-05 -4.5574116e-05 -5.2640007e-05 1.8710032e-05 -185.66956 0 Loop time of 55.3893 on 1 procs for 3432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.046001337 -185.669563124 -185.669563124 Force two-norm initial, final = 4.95707 5.27449e-07 Force max component initial, final = 4.5596 2.20007e-07 Final line search alpha, max atom move = 1 2.20007e-07 Iterations, force evaluations = 3432 6862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.141 | 39.141 | 39.141 | 0.0 | 70.67 Neigh | 11.367 | 11.367 | 11.367 | 0.0 | 20.52 Comm | 2.0419 | 2.0419 | 2.0419 | 0.0 | 3.69 Output | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.838 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 2554 Dangerous builds = 2070 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 : 3432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3432 -185.64016 -185.64016 80.674699 -542.48783 651.86857 132.64335 -185.64016 0 3500 -185.65965 -185.65965 0.28846908 -2.2073969 -2.1941347 5.2669388 -185.65965 0 3600 -185.6606 -185.6606 -2.0347473 -6.5717612 -3.1227891 3.5903084 -185.6606 0 3700 -185.66071 -185.66071 -2.8785738 -5.6334942 -6.0846991 3.0824719 -185.66071 0 3800 -185.66089 -185.66089 1.7753445 1.2963926 1.6108095 2.4188314 -185.66089 0 3900 -185.66096 -185.66096 0.73519226 1.1640797 1.1249082 -0.08341118 -185.66096 0 4000 -185.66102 -185.66102 1.6520052 2.4327438 2.2964352 0.22683661 -185.66102 0 4100 -185.66116 -185.66116 3.4035246 4.589074 4.5191261 1.1023738 -185.66116 0 4200 -185.66119 -185.66119 1.7132348 3.2815965 1.8515477 0.0065601097 -185.66119 0 4300 -185.66121 -185.66121 -0.058537518 0.52431181 -0.23839023 -0.46153414 -185.66121 0 4400 -185.66125 -185.66125 0.68094351 0.7788962 0.7806014 0.48333293 -185.66125 0 4500 -185.66126 -185.66126 0.3502777 -1.1024184 0.34900163 1.8042499 -185.66126 0 4600 -185.66127 -185.66127 0.39834223 0.6262918 0.25126993 0.31746495 -185.66127 0 4700 -185.66128 -185.66128 0.01181682 0.26318981 0.0072594508 -0.2349988 -185.66128 0 4800 -185.66128 -185.66128 0.080799158 -0.35271487 -0.50383181 1.0989442 -185.66128 0 4900 -185.66129 -185.66129 -0.037505483 -0.096452536 -0.02198024 0.0059163279 -185.66129 0 5000 -185.66129 -185.66129 -0.068896434 -0.061081835 -0.18996265 0.044355183 -185.66129 0 5100 -185.66129 -185.66129 0.0018244639 0.014288244 -0.11523013 0.10641528 -185.66129 0 5200 -185.66129 -185.66129 0.3634295 0.68404529 -0.00069231009 0.40693552 -185.66129 0 5300 -185.66129 -185.66129 -0.001669218 0.012109714 -0.021513917 0.0043965486 -185.66129 0 5400 -185.66129 -185.66129 -0.0035948747 0.0065555566 -0.0017471647 -0.015593016 -185.66129 0 5500 -185.66129 -185.66129 0.0031162374 0.0042407579 0.0036768222 0.0014311323 -185.66129 0 5600 -185.66129 -185.66129 0.0006944955 -0.034208654 0.042869927 -0.0065777869 -185.66129 0 5700 -185.66129 -185.66129 -4.1431443e-05 1.389828e-05 -0.00010485749 -3.333512e-05 -185.66129 0 5800 -185.66129 -185.66129 0.00025003389 0.00050529991 -1.3979648e-05 0.00025878142 -185.66129 0 5900 -185.66129 -185.66129 -1.9462064e-05 -0.00013065232 1.0060724e-05 6.2205404e-05 -185.66129 0 5942 -185.66129 -185.66129 9.2937601e-09 2.0420823e-06 2.1311466e-06 -4.1453476e-06 -185.66129 0 Loop time of 37.8664 on 1 procs for 2510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.640164571 -185.661289991 -185.661289991 Force two-norm initial, final = 3.57672 1.3229e-07 Force max component initial, final = 2.71545 3.2783e-08 Final line search alpha, max atom move = 0.5 1.63915e-08 Iterations, force evaluations = 2510 5020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.739 | 28.739 | 28.739 | 0.0 | 75.90 Neigh | 5.7285 | 5.7285 | 5.7285 | 0.0 | 15.13 Comm | 1.2141 | 1.2141 | 1.2141 | 0.0 | 3.21 Output | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.184 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 1310 Dangerous builds = 1108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5942 -185.53512 -185.53512 51.148868 -359.29899 293.96441 218.78119 -185.53512 0 6000 -185.54445 -185.54445 -22.614781 -13.478475 -31.540478 -22.825389 -185.54445 0 6100 -185.54476 -185.54476 3.2459617 1.8114117 1.3316539 6.5948194 -185.54476 0 6200 -185.54498 -185.54498 2.6291564 -1.8472774 0.65638861 9.0783579 -185.54498 0 6300 -185.54502 -185.54502 -0.72278063 -0.85976785 -0.82952414 -0.4790499 -185.54502 0 6400 -185.54503 -185.54503 -0.26354933 0.12700024 -0.097107745 -0.8205405 -185.54503 0 6500 -185.54503 -185.54503 0.27034 0.39091432 -0.54137969 0.96148538 -185.54503 0 6600 -185.54503 -185.54503 -0.00013207086 -4.0559832e-05 -0.00043765154 8.1998784e-05 -185.54503 0 6700 -185.54503 -185.54503 5.4612469e-06 1.2109298e-05 -4.7695692e-06 9.0440115e-06 -185.54503 0 6800 -185.54503 -185.54503 -4.454252e-07 -8.2960757e-07 1.1293555e-06 -1.6360235e-06 -185.54503 0 6900 -185.54503 -185.54503 3.2191203e-07 -8.0698994e-08 4.3660349e-07 6.0983158e-07 -185.54503 0 6956 -185.54503 -185.54503 5.2775813e-07 6.9663352e-07 4.2670737e-07 4.5993352e-07 -185.54503 0 Loop time of 15.7145 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 = -185.535119938 -185.545032167 -185.545032167 Force two-norm initial, final = 2.14615 4.10672e-09 Force max component initial, final = 1.49764 2.91101e-09 Final line search alpha, max atom move = 1 2.91101e-09 Iterations, force evaluations = 1014 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.649 | 11.649 | 11.649 | 0.0 | 74.13 Neigh | 2.8174 | 2.8174 | 2.8174 | 0.0 | 17.93 Comm | 0.42328 | 0.42328 | 0.42328 | 0.0 | 2.69 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0020344 | 0.0020344 | 0.0020344 | 0.0 | 0.01 Other | | 0.8221 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 605 Dangerous builds = 547 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6956 -185.54498 -185.54498 -0.0084905472 -0.47966406 0.14019421 0.31399821 -185.54498 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 6956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6956 -185.54498 -185.54498 -0.0084905472 -0.47966406 0.14019421 0.31399821 -185.54498 0 7000 -185.54498 -185.54498 -0.0032914835 0.0050504495 -0.0026527907 -0.012272109 -185.54498 0 7100 -185.54498 -185.54498 -4.1506084e-05 -1.625116e-05 -1.6568561e-05 -9.1698531e-05 -185.54498 0 7109 -185.54498 -185.54498 0.00039573953 0.00033442598 5.254592e-05 0.00080024669 -185.54498 0 Loop time of 1.90697 on 1 procs for 153 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544977794 -185.544977819 -185.544977819 Force two-norm initial, final = 0.00247892 3.63422e-06 Force max component initial, final = 0.00200017 3.33698e-06 Final line search alpha, max atom move = 1 3.33698e-06 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7007 | 1.7007 | 1.7007 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089509 | 0.089509 | 0.089509 | 0.0 | 4.69 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.02 Other | | 0.1164 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7109 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7109 -185.54496 -185.54496 -0.020373622 -0.37774236 0.077081033 0.23954046 -185.54496 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 7109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7109 -185.54496 -185.54496 -0.020373622 -0.37774236 0.077081033 0.23954046 -185.54496 0 7200 -185.54496 -185.54496 0.00069078039 -0.0032566751 0.010534586 -0.0052055697 -185.54496 0 7300 -185.54496 -185.54496 9.543784e-05 2.6741172e-05 0.00079614536 -0.00053657302 -185.54496 0 7400 -185.54496 -185.54496 2.861534e-05 2.5317563e-05 4.6407987e-05 1.4120471e-05 -185.54496 0 7500 -185.54496 -185.54496 1.9799075e-08 -4.9664629e-07 -2.3859463e-06 2.9419899e-06 -185.54496 0 7600 -185.54496 -185.54496 -2.0201036e-09 1.8071985e-08 -1.8236773e-08 -5.8955229e-09 -185.54496 0 7626 -185.54496 -185.54496 1.677491e-09 5.0385208e-09 -5.4620477e-10 5.4015693e-10 -185.54496 0 Loop time of 6.44035 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544964734 -185.544964753 -185.544964753 Force two-norm initial, final = 0.0019103 4.10239e-11 Force max component initial, final = 0.00157517 2.10104e-11 Final line search alpha, max atom move = 1 2.10104e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.979 | 5.979 | 5.979 | 0.0 | 92.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083071 | 0.083071 | 0.083071 | 0.0 | 1.29 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.33 Other | | 0.3566 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7626 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7626 -185.54499 -185.54499 -0.033073586 -0.2764293 0.013845029 0.16336351 -185.54499 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 7626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7626 -185.54499 -185.54499 -0.033073586 -0.2764293 0.013845029 0.16336351 -185.54499 0 7700 -185.54499 -185.54499 -0.00088144347 -0.001914836 -0.00081999642 9.0501991e-05 -185.54499 0 7800 -185.54499 -185.54499 1.7484448e-05 -0.00050052234 2.6342133e-05 0.00052663355 -185.54499 0 7900 -185.54499 -185.54499 7.4560002e-05 7.863026e-05 4.3904864e-05 0.00010114488 -185.54499 0 7913 -185.54499 -185.54499 -1.1370048e-05 8.5429241e-06 -5.3054903e-05 1.0401836e-05 -185.54499 0 Loop time of 3.56938 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544993025 -185.54499304 -185.54499304 Force two-norm initial, final = 0.0013602 2.35376e-07 Force max component initial, final = 0.0011527 2.21236e-07 Final line search alpha, max atom move = 1 2.21236e-07 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2152 | 3.2152 | 3.2152 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087651 | 0.087651 | 0.087651 | 0.0 | 2.46 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.02 Other | | 0.2659 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7913 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7913 -185.54497 -185.54497 0.018067721 0.1254942 0.0009364366 -0.07222747 -185.54497 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 7913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7913 -185.54497 -185.54497 0.018067721 0.1254942 0.0009364366 -0.07222747 -185.54497 0 8000 -185.54497 -185.54497 -0.0028727745 0.0017380686 -0.0083291715 -0.0020272205 -185.54497 0 8100 -185.54497 -185.54497 -3.1675958e-07 -2.1906741e-06 1.5303519e-06 -2.8995651e-07 -185.54497 0 8200 -185.54497 -185.54497 -1.5526903e-09 1.8530004e-08 9.3667907e-11 -2.3281743e-08 -185.54497 0 8300 -185.54497 -185.54497 6.7198626e-09 2.4694514e-08 8.879317e-09 -1.3414244e-08 -185.54497 0 8305 -185.54497 -185.54497 -2.5844854e-09 2.2937932e-09 7.4476253e-09 -1.7494875e-08 -185.54497 0 Loop time of 4.88469 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544973721 -185.544973724 -185.544973724 Force two-norm initial, final = 0.000614489 8.06241e-11 Force max component initial, final = 0.000523304 7.29528e-11 Final line search alpha, max atom move = 1 7.29528e-11 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3945 | 4.3945 | 4.3945 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097345 | 0.097345 | 0.097345 | 0.0 | 1.99 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.037429 | 0.037429 | 0.037429 | 0.0 | 0.77 Other | | 0.3553 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8305 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8305 -185.54496 -185.54496 0.015000985 0.15090027 -0.014806737 -0.091090576 -185.54496 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 8305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8305 -185.54496 -185.54496 0.015000985 0.15090027 -0.014806737 -0.091090576 -185.54496 0 8400 -185.54496 -185.54496 -2.8062208e-05 0.00040515267 -0.00043035297 -5.8986329e-05 -185.54496 0 8500 -185.54496 -185.54496 -1.2432616e-05 -2.4803793e-05 4.3567446e-05 -5.60615e-05 -185.54496 0 8600 -185.54496 -185.54496 -1.7273067e-08 -7.3257484e-07 9.1275801e-07 -2.3200237e-07 -185.54496 0 8700 -185.54496 -185.54496 -9.7920291e-10 5.3750883e-09 -1.7932901e-09 -6.5194069e-09 -185.54496 0 8797 -185.54496 -185.54496 -1.1346898e-09 -8.0092326e-09 -3.3112215e-09 7.9163849e-09 -185.54496 0 Loop time of 6.11399 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544964749 -185.544964753 -185.544964753 Force two-norm initial, final = 0.000747109 4.95334e-11 Force max component initial, final = 0.000629246 3.33981e-11 Final line search alpha, max atom move = 1 3.33981e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5754 | 5.5754 | 5.5754 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10652 | 0.10652 | 0.10652 | 0.0 | 1.74 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.017338 | 0.017338 | 0.017338 | 0.0 | 0.28 Other | | 0.4145 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8797 -185.54497 -185.54497 0.011925305 0.17630946 -0.030601018 -0.10993253 -185.54497 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 8797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8797 -185.54497 -185.54497 0.011925305 0.17630946 -0.030601018 -0.10993253 -185.54497 0 8800 -185.54497 -185.54497 -0.024488118 -0.035697923 0.017556789 -0.055323218 -185.54497 0 8900 -185.54497 -185.54497 0.0012942349 0.0010269666 0.0015895852 0.0012661528 -185.54497 0 9000 -185.54497 -185.54497 1.3019577e-06 -2.0572649e-05 -1.0355219e-05 3.4833741e-05 -185.54497 0 9094 -185.54497 -185.54497 2.841882e-08 5.2614498e-08 -7.1686178e-10 3.3358823e-08 -185.54497 0 Loop time of 3.70002 on 1 procs for 297 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544966117 -185.544966121 -185.544966121 Force two-norm initial, final = 0.0008847 2.93424e-10 Force max component initial, final = 0.000735201 2.194e-10 Final line search alpha, max atom move = 1 2.194e-10 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4332 | 3.4332 | 3.4332 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072017 | 0.072017 | 0.072017 | 0.0 | 1.95 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.02 Other | | 0.1941 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9094 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9094 -185.54496 -185.54496 -0.005577306 -0.09133716 0.017278865 0.057326378 -185.54496 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 9094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9094 -185.54496 -185.54496 -0.005577306 -0.09133716 0.017278865 0.057326378 -185.54496 0 9100 -185.54496 -185.54496 -0.0076849834 -0.025502943 0.024058794 -0.0216108 -185.54496 0 9129 -185.54496 -185.54496 0.00010725714 -0.00023474487 5.4514908e-05 0.00050200137 -185.54496 0 Loop time of 0.446648 on 1 procs for 35 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 = -185.544964144 -185.544964145 -185.544964145 Force two-norm initial, final = 0.000459845 6.07481e-06 Force max component initial, final = 0.000380871 2.10191e-06 Final line search alpha, max atom move = 1 2.10191e-06 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41925 | 0.41925 | 0.41925 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Other | | 0.02551 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9129 -185.54496 -185.54496 -0.0062386744 -0.085220374 0.01338505 0.053119301 -185.54496 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 9129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9129 -185.54496 -185.54496 -0.0062386744 -0.085220374 0.01338505 0.053119301 -185.54496 0 9200 -185.54496 -185.54496 0.0016623538 0.00031433974 0.0011720921 0.0035006295 -185.54496 0 9300 -185.54496 -185.54496 3.3868732e-06 1.9853171e-06 2.8584388e-06 5.3168636e-06 -185.54496 0 9392 -185.54496 -185.54496 9.2510944e-09 1.6635747e-08 -8.8496514e-09 1.9967188e-08 -185.54496 0 Loop time of 3.27543 on 1 procs for 263 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544964752 -185.544964753 -185.544964753 Force two-norm initial, final = 0.000427077 1.42356e-10 Force max component initial, final = 0.000355365 8.32621e-11 Final line search alpha, max atom move = 1 8.32621e-11 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8685 | 2.8685 | 2.8685 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074466 | 0.074466 | 0.074466 | 0.0 | 2.27 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.02 Other | | 0.3318 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9392 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9392 -185.54496 -185.54496 0.0032693371 0.041697071 -0.0061706185 -0.025718441 -185.54496 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 9392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9392 -185.54496 -185.54496 0.0032693371 0.041697071 -0.0061706185 -0.025718441 -185.54496 0 9400 -185.54496 -185.54496 2.0499015e-05 0.00011286485 -9.4071683e-05 4.2703878e-05 -185.54496 0 9500 -185.54496 -185.54496 5.5502549e-05 8.2757286e-05 0.00020518817 -0.00012143781 -185.54496 0 9547 -185.54496 -185.54496 -2.860581e-05 2.4302809e-05 -0.00011645494 6.334697e-06 -185.54496 0 Loop time of 1.91017 on 1 procs for 155 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 = -185.544964126 -185.544964126 -185.544964126 Force two-norm initial, final = 0.000208179 5.01253e-07 Force max component initial, final = 0.000173875 4.85611e-07 Final line search alpha, max atom move = 1 4.85611e-07 Iterations, force evaluations = 155 309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6962 | 1.6962 | 1.6962 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068861 | 0.068861 | 0.068861 | 0.0 | 3.60 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.02 Other | | 0.1448 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9547 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9547 -185.54496 -185.54496 0.0030485242 0.043309391 -0.0072742026 -0.026889616 -185.54496 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 9547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9547 -185.54496 -185.54496 0.0030485242 0.043309391 -0.0072742026 -0.026889616 -185.54496 0 9600 -185.54496 -185.54496 2.8006122e-05 0.00030227721 -0.00044440311 0.00022614426 -185.54496 0 9700 -185.54496 -185.54496 -3.7125355e-08 -1.5563955e-07 5.2742016e-08 -8.4785332e-09 -185.54496 0 9800 -185.54496 -185.54496 3.9848843e-09 6.9821953e-09 1.5835334e-09 3.3889242e-09 -185.54496 0 9881 -185.54496 -185.54496 -1.2363795e-08 -1.4302517e-08 -2.638145e-09 -2.0150723e-08 -185.54496 0 Loop time of 4.14751 on 1 procs for 334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544964145 -185.544964145 -185.544964145 Force two-norm initial, final = 0.000216977 1.0416e-10 Force max component initial, final = 0.000180598 8.40275e-11 Final line search alpha, max atom move = 1 8.40275e-11 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7061 | 3.7061 | 3.7061 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 2.76 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.00 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.02 Other | | 0.326 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9881 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9881 -185.54496 -185.54496 -0.0015144936 -0.02184146 0.0037025144 0.013595464 -185.54496 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 9881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9881 -185.54496 -185.54496 -0.0015144936 -0.02184146 0.0037025144 0.013595464 -185.54496 0 9900 -185.54496 -185.54496 9.3006164e-05 -0.00076760327 0.00020168175 0.00084494002 -185.54496 0 10000 -185.54496 -185.54496 3.4641841e-06 6.0340465e-06 1.7128605e-07 4.1872198e-06 -185.54496 0 10005 -185.54496 -185.54496 1.9500369e-07 6.4261953e-08 -1.0423081e-06 1.5630572e-06 -185.54496 0 Loop time of 1.54853 on 1 procs for 124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544964055 -185.544964055 -185.544964055 Force two-norm initial, final = 0.000109507 8.12534e-09 Force max component initial, final = 9.10778e-05 6.51787e-09 Final line search alpha, max atom move = 1 6.51787e-09 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4177 | 1.4177 | 1.4177 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059284 | 0.059284 | 0.059284 | 0.0 | 3.83 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Other | | 0.0712 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10005 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10005 -185.54496 -185.54496 -0.0015623313 -0.021444379 0.003454691 0.013302694 -185.54496 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 10005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10005 -185.54496 -185.54496 -0.0015623313 -0.021444379 0.003454691 0.013302694 -185.54496 0 10079 -185.54496 -185.54496 5.568933e-06 -0.00062881003 -0.00054229398 0.0011878108 -185.54496 0 Loop time of 0.92031 on 1 procs for 74 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544964126 -185.544964126 -185.544964126 Force two-norm initial, final = 0.000107339 6.05494e-06 Force max component initial, final = 8.9422e-05 4.95311e-06 Final line search alpha, max atom move = 1 4.95311e-06 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80372 | 0.80372 | 0.80372 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037694 | 0.0037694 | 0.0037694 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Other | | 0.1127 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10079 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10079 -185.54496 -185.54496 0.0007928529 0.010043689 -0.0022392517 -0.0054258781 -185.54496 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 10079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10079 -185.54496 -185.54496 0.0007928529 0.010043689 -0.0022392517 -0.0054258781 -185.54496 0 10100 -185.54496 -185.54496 -7.9521734e-07 -0.00018576157 0.00032701379 -0.00014363788 -185.54496 0 10166 -185.54496 -185.54496 -8.9782491e-06 -1.3751551e-05 -2.7560755e-06 -1.0427121e-05 -185.54496 0 Loop time of 1.10884 on 1 procs for 87 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.54496407 -185.54496407 -185.54496407 Force two-norm initial, final = 4.91246e-05 8.16952e-08 Force max component initial, final = 4.18817e-05 5.73433e-08 Final line search alpha, max atom move = 0.5 2.86716e-08 Iterations, force evaluations = 87 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024922 | 0.024922 | 0.024922 | 0.0 | 2.25 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Other | | 0.03325 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10166 -185.54496 -185.54496 0.00076629416 0.010757996 -0.0017614081 -0.0066977056 -185.54496 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 10166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10166 -185.54496 -185.54496 0.00076629416 0.010757996 -0.0017614081 -0.0066977056 -185.54496 0 10200 -185.54496 -185.54496 -0.0010663913 -0.0014135399 -0.00085324351 -0.00093239054 -185.54496 0 10247 -185.54496 -185.54496 2.3269012e-07 2.1348301e-05 -2.2999387e-05 2.349156e-06 -185.54496 0 Loop time of 1.01407 on 1 procs for 81 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.544964055 -185.544964055 -185.544964055 Force two-norm initial, final = 5.39145e-05 2.22047e-07 Force max component initial, final = 4.48603e-05 9.59063e-08 Final line search alpha, max atom move = 0.5 4.79531e-08 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9815 | 0.9815 | 0.9815 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041106 | 0.0041106 | 0.0041106 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Other | | 0.02825 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10247 -185.54496 -185.54496 0.00076349391 0.010892346 -0.0018433468 -0.0067585175 -185.54496 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 10247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10247 -185.54496 -185.54496 0.00076349391 0.010892346 -0.0018433468 -0.0067585175 -185.54496 0 10300 -185.54496 -185.54496 -9.7525727e-06 -1.4455117e-05 -2.8632139e-06 -1.1939387e-05 -185.54496 0 10328 -185.54496 -185.54496 3.9121939e-08 1.6097575e-05 -1.8105374e-05 2.1251645e-06 -185.54496 0 Loop time of 0.992706 on 1 procs for 81 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.54496408 -185.54496408 -185.54496408 Force two-norm initial, final = 5.45608e-05 1.93456e-07 Force max component initial, final = 4.54205e-05 7.54985e-08 Final line search alpha, max atom move = 0.5 3.77492e-08 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8746 | 0.8746 | 0.8746 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044928 | 0.044928 | 0.044928 | 0.0 | 4.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Other | | 0.07298 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10328 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10328 -185.54496 -185.54496 -0.00038008629 -0.0054318327 0.00089979612 0.0033917778 -185.54496 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 10328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10328 -185.54496 -185.54496 -0.00038008629 -0.0054318327 0.00089979612 0.0033917778 -185.54496 0 10400 -185.54496 -185.54496 1.9708746e-06 -2.2159901e-06 7.1145597e-06 1.0140541e-06 -185.54496 0 10500 -185.54496 -185.54496 -3.6024366e-08 -3.9899228e-08 7.7521199e-09 -7.5925989e-08 -185.54496 0 10600 -185.54496 -185.54496 5.1001701e-10 4.1845736e-10 8.779391e-10 2.3365456e-10 -185.54496 0 10683 -185.54496 -185.54496 -7.4863753e-11 1.1871549e-10 -3.1478419e-10 -2.8522562e-11 -185.54496 0 Loop time of 4.45222 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544964062 -185.544964062 -185.544964062 Force two-norm initial, final = 2.72512e-05 1.89624e-12 Force max component initial, final = 2.26505e-05 1.31263e-12 Final line search alpha, max atom move = 1 1.31263e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9039 | 3.9039 | 3.9039 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22196 | 0.22196 | 0.22196 | 0.0 | 4.99 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.02 Other | | 0.3256 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10683 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10683 -185.54496 -185.54496 -0.00038312821 -0.0054231177 0.00090247744 0.0033712557 -185.54496 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 10683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10683 -185.54496 -185.54496 -0.00038312821 -0.0054231177 0.00090247744 0.0033712557 -185.54496 0 10700 -185.54496 -185.54496 1.9719839e-06 -0.00014641749 0.00017152106 -1.9187613e-05 -185.54496 0 10800 -185.54496 -185.54496 7.3226108e-06 4.0346259e-06 1.4347541e-05 3.5856659e-06 -185.54496 0 10900 -185.54496 -185.54496 2.3686466e-06 3.7773005e-07 9.0817684e-06 -2.3535587e-06 -185.54496 0 11000 -185.54496 -185.54496 -2.373905e-08 3.1220009e-08 1.7797511e-07 -2.8041227e-07 -185.54496 0 11038 -185.54496 -185.54496 1.4780628e-08 1.6881338e-08 1.3493449e-08 1.3967098e-08 -185.54496 0 Loop time of 4.41806 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544964055 -185.544964055 -185.544964055 Force two-norm initial, final = 2.7173e-05 1.53615e-10 Force max component initial, final = 2.26141e-05 7.03943e-11 Final line search alpha, max atom move = 1 7.03943e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1021 | 4.1021 | 4.1021 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08735 | 0.08735 | 0.08735 | 0.0 | 1.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.02 Other | | 0.2277 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11038 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11038 -185.54496 -185.54496 -0.00038611617 -0.0053982885 0.00088706729 0.0033528727 -185.54496 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 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 : 11038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11038 -185.54496 -185.54496 -0.00038611617 -0.0053982885 0.00088706729 0.0033528727 -185.54496 0 11100 -185.54496 -185.54496 -1.0630645e-07 1.4560898e-06 2.0954053e-06 -3.8704144e-06 -185.54496 0 11200 -185.54496 -185.54496 -1.3069212e-07 -1.6878485e-06 -8.9329629e-07 2.1890685e-06 -185.54496 0 11300 -185.54496 -185.54496 -9.1168309e-08 -4.6730148e-08 -4.8369098e-07 2.569162e-07 -185.54496 0 11400 -185.54496 -185.54496 5.1464676e-09 2.3126619e-09 6.1199769e-09 7.0067639e-09 -185.54496 0 11500 -185.54496 -185.54496 -1.9522454e-08 -2.7361793e-08 -1.84986e-08 -1.2706968e-08 -185.54496 0 11515 -185.54496 -185.54496 7.1927759e-09 -2.6733508e-09 -1.1795281e-08 3.6046959e-08 -185.54496 0 Loop time of 5.93925 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.544964058 -185.544964058 -185.544964058 Force two-norm initial, final = 2.70373e-05 1.59024e-10 Force max component initial, final = 2.25106e-05 1.50314e-10 Final line search alpha, max atom move = 1 1.50314e-10 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4448 | 5.4448 | 5.4448 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 2.12 Output | 0.020581 | 0.020581 | 0.020581 | 0.0 | 0.35 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.02 Other | | 0.3469 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22509 ave 22509 max 22509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22509 Ave neighs/atom = 194.043 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:46 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.12623 6.12623 6.12623 Created orthogonal box = (0 0 0) to (7.50307 4.3319 205.145) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.0041 8.6638 10.6109 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 = 14.2649 ghost atom cutoff = 14.2649 binsize = 7.13245, bins = 2 1 29 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -185.046 -185.046 197.90973 -250.94324 -250.94324 1095.6157 -185.046 0 100 -185.2621 -185.2621 31.965365 47.603916 47.603916 0.68826407 -185.2621 0 200 -185.27075 -185.27075 15.667973 16.688729 11.038651 19.27654 -185.27075 0 300 -185.27365 -185.27365 13.931087 20.993313 10.516137 10.283811 -185.27365 0 400 -185.27415 -185.27415 -3.208387 -0.93025546 -0.90844557 -7.7864601 -185.27415 0 500 -185.27474 -185.27474 -3.1884527 -1.5284277 -0.27648066 -7.7604497 -185.27474 0 600 -185.49125 -185.49125 -73.519268 -43.09208 44.977397 -222.44312 -185.49125 0 700 -185.59257 -185.59257 -52.846796 -9.2232223 -72.230453 -77.086714 -185.59257 0 800 -185.63533 -185.63533 18.789367 7.2888709 28.217172 20.862058 -185.63533 0 900 -185.64858 -185.64858 -2.0265183 10.089196 0.90456174 -17.073313 -185.64858 0 1000 -185.6563 -185.6563 -7.2975093 -12.792993 -15.548342 6.4488069 -185.6563 0 1100 -185.6578 -185.6578 -13.706381 -21.576347 -17.529055 -2.0137418 -185.6578 0 1200 -185.66061 -185.66061 3.3637271 5.5843803 3.5354223 0.97137854 -185.66061 0 1300 -185.66195 -185.66195 3.7064138 8.0007294 -1.0749977 4.1935097 -185.66195 0 1400 -185.66674 -185.66674 1.487419 -4.411484 4.1107136 4.7630274 -185.66674 0 1500 -185.66798 -185.66798 7.9598986 7.1122324 2.3573538 14.41011 -185.66798 0 1600 -185.66827 -185.66827 1.7288791 -0.29720357 -0.16855366 5.6523946 -185.66827 0 1700 -185.66883 -185.66883 4.1771533 1.828717 -3.7521001 14.454843 -185.66883 0 1800 -185.66914 -185.66914 -1.1340182 -2.4049994 -1.7340151 0.73695978 -185.66914 0 1900 -185.66924 -185.66924 2.8590014 3.3199329 2.6760742 2.5809971 -185.66924 0 2000 -185.66934 -185.66934 0.20529875 0.15600413 0.092747303 0.36714483 -185.66934 0 2100 -185.66942 -185.66942 -1.4938819 -2.7243041 -1.8537516 0.096410091 -185.66942 0 2200 -185.66951 -185.66951 0.59388799 0.5067096 0.62523963 0.64971474 -185.66951 0 2300 -185.66954 -185.66954 -0.38569641 0.70377138 -1.2993571 -0.56150345 -185.66954 0 2400 -185.66956 -185.66956 -0.50783553 -0.88348142 -0.717292 0.077266834 -185.66956 0 2500 -185.66956 -185.66956 -0.074653816 -0.43885793 0.11655477 0.098341712 -185.66956 0 2600 -185.66956 -185.66956 0.064882208 0.11863936 -0.00039290102 0.076400163 -185.66956 0 2700 -185.66956 -185.66956 0.096854429 0.014676503 0.16280419 0.11308259 -185.66956 0 2800 -185.66956 -185.66956 -0.036456697 -0.024629739 -0.072866326 -0.011874024 -185.66956 0 2900 -185.66956 -185.66956 0.028472131 -0.028324745 0.026892821 0.086848316 -185.66956 0 3000 -185.66956 -185.66956 -0.036611223 -0.013200532 0.010192547 -0.10682568 -185.66956 0 3100 -185.66956 -185.66956 0.00016722628 0.0053202981 0.00071959162 -0.0055382108 -185.66956 0 3200 -185.66956 -185.66956 -0.00024269916 -0.00014671657 -0.00046565064 -0.00011573026 -185.66956 0 3300 -185.66956 -185.66956 -0.0092351993 -0.010341878 -0.045495995 0.028132274 -185.66956 0 3400 -185.66956 -185.66956 -0.0011973626 -0.0016051465 -0.00049774339 -0.001489198 -185.66956 0 3432 -185.66956 -185.66956 -2.6501364e-05 -4.5574116e-05 -5.2640007e-05 1.8710032e-05 -185.66956 0 Loop time of 55.2623 on 1 procs for 3432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.046001337 -185.669563124 -185.669563124 Force two-norm initial, final = 4.95707 5.27449e-07 Force max component initial, final = 4.5596 2.20007e-07 Final line search alpha, max atom move = 1 2.20007e-07 Iterations, force evaluations = 3432 6862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.67 | 38.67 | 38.67 | 0.0 | 69.98 Neigh | 11.776 | 11.776 | 11.776 | 0.0 | 21.31 Comm | 1.9335 | 1.9335 | 1.9335 | 0.0 | 3.50 Output | 0.021665 | 0.021665 | 0.021665 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 2554 Dangerous builds = 2070 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 : 3432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3432 -185.64016 -185.64016 80.674699 -542.48783 651.86857 132.64335 -185.64016 0 3500 -185.65965 -185.65965 0.28846908 -2.2073969 -2.1941347 5.2669388 -185.65965 0 3600 -185.6606 -185.6606 -2.0347473 -6.5717612 -3.1227891 3.5903084 -185.6606 0 3700 -185.66071 -185.66071 -2.8785738 -5.6334942 -6.0846991 3.0824719 -185.66071 0 3800 -185.66089 -185.66089 1.7753445 1.2963926 1.6108095 2.4188314 -185.66089 0 3900 -185.66096 -185.66096 0.73519226 1.1640797 1.1249082 -0.08341118 -185.66096 0 4000 -185.66102 -185.66102 1.6520052 2.4327438 2.2964352 0.22683661 -185.66102 0 4100 -185.66116 -185.66116 3.4035246 4.589074 4.5191261 1.1023738 -185.66116 0 4200 -185.66119 -185.66119 1.7132348 3.2815965 1.8515477 0.0065601097 -185.66119 0 4300 -185.66121 -185.66121 -0.058537518 0.52431181 -0.23839023 -0.46153414 -185.66121 0 4400 -185.66125 -185.66125 0.68094351 0.7788962 0.7806014 0.48333293 -185.66125 0 4500 -185.66126 -185.66126 0.3502777 -1.1024184 0.34900163 1.8042499 -185.66126 0 4600 -185.66127 -185.66127 0.39834223 0.6262918 0.25126993 0.31746495 -185.66127 0 4700 -185.66128 -185.66128 0.01181682 0.26318981 0.0072594508 -0.2349988 -185.66128 0 4800 -185.66128 -185.66128 0.080799158 -0.35271487 -0.50383181 1.0989442 -185.66128 0 4900 -185.66129 -185.66129 -0.037505483 -0.096452536 -0.02198024 0.0059163279 -185.66129 0 5000 -185.66129 -185.66129 -0.068896434 -0.061081835 -0.18996265 0.044355183 -185.66129 0 5100 -185.66129 -185.66129 0.0018244639 0.014288244 -0.11523013 0.10641528 -185.66129 0 5200 -185.66129 -185.66129 0.3634295 0.68404529 -0.00069231009 0.40693552 -185.66129 0 5300 -185.66129 -185.66129 -0.001669218 0.012109714 -0.021513917 0.0043965486 -185.66129 0 5400 -185.66129 -185.66129 -0.0035948747 0.0065555566 -0.0017471647 -0.015593016 -185.66129 0 5500 -185.66129 -185.66129 0.0031162374 0.0042407579 0.0036768222 0.0014311323 -185.66129 0 5600 -185.66129 -185.66129 0.0006944955 -0.034208654 0.042869927 -0.0065777869 -185.66129 0 5700 -185.66129 -185.66129 -4.1431443e-05 1.389828e-05 -0.00010485749 -3.333512e-05 -185.66129 0 5800 -185.66129 -185.66129 0.00025003389 0.00050529991 -1.3979648e-05 0.00025878142 -185.66129 0 5900 -185.66129 -185.66129 -1.9462064e-05 -0.00013065232 1.0060724e-05 6.2205404e-05 -185.66129 0 5942 -185.66129 -185.66129 9.2937601e-09 2.0420823e-06 2.1311466e-06 -4.1453476e-06 -185.66129 0 Loop time of 37.7511 on 1 procs for 2510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.640164571 -185.661289991 -185.661289991 Force two-norm initial, final = 3.57672 1.3229e-07 Force max component initial, final = 2.71545 3.2783e-08 Final line search alpha, max atom move = 0.5 1.63915e-08 Iterations, force evaluations = 2510 5020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.486 | 28.486 | 28.486 | 0.0 | 75.46 Neigh | 5.6477 | 5.6477 | 5.6477 | 0.0 | 14.96 Comm | 1.448 | 1.448 | 1.448 | 0.0 | 3.84 Output | 0.02132 | 0.02132 | 0.02132 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.148 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22492 Ave neighs/atom = 193.897 Neighbor list builds = 1310 Dangerous builds = 1108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5942 -185.66512 -185.66512 14.173413 3.0955445 -1.7828118 41.207506 -185.66512 0 6000 -185.66519 -185.66519 -3.7319799 -3.3014785 -3.6228898 -4.2715713 -185.66519 0 6100 -185.66521 -185.66521 -0.17983264 -0.21371782 -0.24133378 -0.084446323 -185.66521 0 6200 -185.66521 -185.66521 -0.066351912 -0.078042411 -0.057591214 -0.063422113 -185.66521 0 6300 -185.66521 -185.66521 -0.0099158809 -0.013923029 -0.0065808966 -0.0092437174 -185.66521 0 6400 -185.66521 -185.66521 5.0532376e-05 -0.00056215405 0.0015197307 -0.0008059795 -185.66521 0 6464 -185.66521 -185.66521 2.4395763e-07 7.4131474e-08 4.3578714e-07 2.2195427e-07 -185.66521 0 Loop time of 6.85027 on 1 procs for 522 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 = -185.665118451 -185.665205672 -185.665205672 Force two-norm initial, final = 0.172527 1.34731e-08 Force max component initial, final = 0.171763 3.06404e-09 Final line search alpha, max atom move = 1 3.06404e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0418 | 6.0418 | 6.0418 | 0.0 | 88.20 Neigh | 0.25998 | 0.25998 | 0.25998 | 0.0 | 3.80 Comm | 0.11192 | 0.11192 | 0.11192 | 0.0 | 1.63 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.02 Other | | 0.4352 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22533 ave 22533 max 22533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22533 Ave neighs/atom = 194.25 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 : 6464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6464 -185.53668 -185.53668 34.390087 -362.65355 288.59764 177.22616 -185.53668 0 6500 -185.54498 -185.54498 4.1560595 -1.8538242 6.4202203 7.9017826 -185.54498 0 6600 -185.54539 -185.54539 4.4572498 4.4229711 8.0606594 0.88811879 -185.54539 0 6700 -185.54546 -185.54546 1.4283928 -0.0033790942 0.63544814 3.6531095 -185.54546 0 6800 -185.54551 -185.54551 2.784965 1.7661924 1.7966693 4.7920334 -185.54551 0 6900 -185.54552 -185.54552 0.4948575 0.95428014 0.70567843 -0.17538608 -185.54552 0 7000 -185.54552 -185.54552 0.020777251 0.0041979994 0.3629373 -0.30480355 -185.54552 0 7100 -185.54553 -185.54553 -0.058045024 0.096064868 -0.51257269 0.24237275 -185.54553 0 7200 -185.54553 -185.54553 -0.14474109 0.16268319 -0.25806674 -0.33883972 -185.54553 0 7300 -185.54553 -185.54553 -0.013553606 0.017007163 -0.0044887094 -0.053179271 -185.54553 0 7400 -185.54553 -185.54553 -0.10333189 -0.16387897 -0.083856918 -0.06225979 -185.54553 0 7500 -185.54553 -185.54553 -0.035436108 0.0085581157 -0.010823123 -0.10404332 -185.54553 0 7600 -185.54553 -185.54553 -0.00014185301 -0.0015437556 -0.00065365126 0.0017718479 -185.54553 0 7700 -185.54553 -185.54553 -3.1879793e-06 9.4623448e-06 -1.4121867e-06 -1.7614096e-05 -185.54553 0 7800 -185.54553 -185.54553 -8.6356271e-07 -7.2229839e-06 1.4900998e-06 3.1421959e-06 -185.54553 0 7900 -185.54553 -185.54553 5.6638762e-08 1.267843e-07 4.0724472e-08 2.4075179e-09 -185.54553 0 8000 -185.54553 -185.54553 5.9273526e-10 3.8250563e-09 4.0078675e-09 -6.0547179e-09 -185.54553 0 8083 -185.54553 -185.54553 -2.2111385e-09 -2.4817579e-09 -1.4766596e-09 -2.6749979e-09 -185.54553 0 Loop time of 22.9056 on 1 procs for 1619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.536677889 -185.545526991 -185.545526991 Force two-norm initial, final = 2.0755 2.16994e-11 Force max component initial, final = 1.5118 1.11469e-11 Final line search alpha, max atom move = 1 1.11469e-11 Iterations, force evaluations = 1619 3238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.325 | 18.325 | 18.325 | 0.0 | 80.00 Neigh | 2.3267 | 2.3267 | 2.3267 | 0.0 | 10.16 Comm | 0.75848 | 0.75848 | 0.75848 | 0.0 | 3.31 Output | 0.021007 | 0.021007 | 0.021007 | 0.0 | 0.09 Modify | 0.0033672 | 0.0033672 | 0.0033672 | 0.0 | 0.01 Other | | 1.471 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 527 Dangerous builds = 434 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8083 -185.54544 -185.54544 0.040190815 -0.12507693 0.08304695 0.16260242 -185.54544 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 8083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8083 -185.54544 -185.54544 0.040190815 -0.12507693 0.08304695 0.16260242 -185.54544 0 8100 -185.54544 -185.54544 0.025046074 0.066186766 -0.016895775 0.025847231 -185.54544 0 8158 -185.54544 -185.54544 -0.013556134 -0.015541551 -0.01486364 -0.010263209 -185.54544 0 Loop time of 0.964127 on 1 procs for 75 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 = -185.545437268 -185.545437282 -185.545437282 Force two-norm initial, final = 0.00095388 9.95735e-05 Force max component initial, final = 0.000678031 6.48063e-05 Final line search alpha, max atom move = 1 6.48063e-05 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.892 | 0.892 | 0.892 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040506 | 0.040506 | 0.040506 | 0.0 | 4.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.020502 | 0.020502 | 0.020502 | 0.0 | 2.13 Other | | 0.01108 | | | 1.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8158 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8158 -185.54539 -185.54539 0.014247841 -0.038568374 0.0047666009 0.076545296 -185.54539 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: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 8158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8158 -185.54539 -185.54539 0.014247841 -0.038568374 0.0047666009 0.076545296 -185.54539 0 8200 -185.54539 -185.54539 -0.00019128796 0.00023747862 -0.00094188484 0.00013054233 -185.54539 0 8300 -185.54539 -185.54539 2.2634503e-07 -3.1788567e-06 -9.3098125e-06 1.3167704e-05 -185.54539 0 8400 -185.54539 -185.54539 2.2356785e-07 -4.1207813e-07 8.3143068e-08 9.9963862e-07 -185.54539 0 8447 -185.54539 -185.54539 -2.8716899e-08 4.6766097e-10 -1.7910518e-08 -6.870784e-08 -185.54539 0 Loop time of 3.60459 on 1 procs for 289 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 = -185.545389153 -185.545389167 -185.545389167 Force two-norm initial, final = 0.000423634 5.08345e-10 Force max component initial, final = 0.000319184 2.86503e-10 Final line search alpha, max atom move = 1 2.86503e-10 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3394 | 3.3394 | 3.3394 | 0.0 | 92.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03083 | 0.03083 | 0.03083 | 0.0 | 0.86 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.02 Other | | 0.2336 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8447 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8447 -185.54538 -185.54538 0.015416044 0.079024313 -0.04378468 0.0110085 -185.54538 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: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 8447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8447 -185.54538 -185.54538 0.015416044 0.079024313 -0.04378468 0.0110085 -185.54538 0 8500 -185.54538 -185.54538 -0.00058475832 -0.00089905171 -0.00075684238 -9.8380871e-05 -185.54538 0 8594 -185.54538 -185.54538 0.0001309371 3.6659265e-05 0.0002573989 9.8753135e-05 -185.54538 0 Loop time of 1.85448 on 1 procs for 147 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 = -185.545382635 -185.545382648 -185.545382648 Force two-norm initial, final = 0.000442865 1.2297e-06 Force max component initial, final = 0.000329521 1.07332e-06 Final line search alpha, max atom move = 1 1.07332e-06 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6744 | 1.6744 | 1.6744 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023702 | 0.023702 | 0.023702 | 0.0 | 1.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.02 Other | | 0.1561 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8594 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8594 -185.54542 -185.54542 0.0031682884 0.18108052 -0.10692964 -0.064646014 -185.54542 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 8594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8594 -185.54542 -185.54542 0.0031682884 0.18108052 -0.10692964 -0.064646014 -185.54542 0 8600 -185.54542 -185.54542 -0.019277328 0.074001318 -0.15731019 0.025476884 -185.54542 0 8700 -185.54542 -185.54542 0.0013679475 -0.0014507957 0.007215718 -0.0016610798 -185.54542 0 8800 -185.54542 -185.54542 1.6498903e-06 2.3192482e-06 1.6865533e-06 9.4386952e-07 -185.54542 0 8900 -185.54542 -185.54542 1.0683321e-07 1.8331376e-07 -2.0779379e-08 1.5796523e-07 -185.54542 0 8903 -185.54542 -185.54542 -1.4145474e-07 -1.141034e-07 -1.7816348e-07 -1.3209734e-07 -185.54542 0 Loop time of 3.86007 on 1 procs for 309 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545417687 -185.545417701 -185.545417701 Force two-norm initial, final = 0.000950303 1.43701e-09 Force max component initial, final = 0.000755083 7.4292e-10 Final line search alpha, max atom move = 1 7.4292e-10 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4928 | 3.4928 | 3.4928 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056342 | 0.056342 | 0.056342 | 0.0 | 1.46 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.016951 | 0.016951 | 0.016951 | 0.0 | 0.44 Other | | 0.2938 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8903 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8903 -185.54539 -185.54539 3.0734194e-05 -0.10329485 0.0615339 0.041853156 -185.54539 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 8903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8903 -185.54539 -185.54539 3.0734194e-05 -0.10329485 0.0615339 0.041853156 -185.54539 0 8956 -185.54539 -185.54539 -0.0016565187 -0.0021983292 -0.0020002449 -0.00077098186 -185.54539 0 Loop time of 0.660478 on 1 procs for 53 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545394977 -185.545394981 -185.545394981 Force two-norm initial, final = 0.000545985 1.41862e-05 Force max component initial, final = 0.000430726 9.16676e-06 Final line search alpha, max atom move = 1 9.16676e-06 Iterations, force evaluations = 53 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57247 | 0.57247 | 0.57247 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027375 | 0.0027375 | 0.0027375 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Other | | 0.08516 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8956 -185.54538 -185.54538 -0.0047186768 -0.079992375 0.043684097 0.022152247 -185.54538 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 8956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8956 -185.54538 -185.54538 -0.0047186768 -0.079992375 0.043684097 0.022152247 -185.54538 0 9000 -185.54538 -185.54538 1.2305427e-05 0.0024815691 -0.00096118541 -0.0014834674 -185.54538 0 9100 -185.54538 -185.54538 -0.00079100647 -0.0019078192 -7.7871617e-05 -0.0003873286 -185.54538 0 9200 -185.54538 -185.54538 -2.8603099e-05 -2.4579639e-06 -6.3471757e-05 -1.9879575e-05 -185.54538 0 9300 -185.54538 -185.54538 -1.1369864e-07 -6.1616269e-07 1.8226442e-07 9.2802328e-08 -185.54538 0 9400 -185.54538 -185.54538 -1.4880875e-08 -4.7365912e-09 -2.1516537e-08 -1.8389497e-08 -185.54538 0 9500 -185.54538 -185.54538 -2.4626049e-09 -7.4429847e-10 -2.5330498e-09 -4.1104664e-09 -185.54538 0 9600 -185.54538 -185.54538 -2.9921492e-10 -4.4933407e-10 -4.1047847e-11 -4.0726285e-10 -185.54538 0 9653 -185.54538 -185.54538 4.3864972e-10 7.7570218e-10 2.310352e-10 3.0921178e-10 -185.54538 0 Loop time of 8.73552 on 1 procs for 697 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 = -185.545382644 -185.545382648 -185.545382648 Force two-norm initial, final = 0.000409742 4.80801e-12 Force max component initial, final = 0.000333558 3.23458e-12 Final line search alpha, max atom move = 1 3.23458e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8671 | 7.8671 | 7.8671 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20233 | 0.20233 | 0.20233 | 0.0 | 2.32 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.25 Other | | 0.6439 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9653 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9653 -185.54538 -185.54538 -0.0061572797 -0.052286369 0.029832044 0.0039824852 -185.54538 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: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 9653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9653 -185.54538 -185.54538 -0.0061572797 -0.052286369 0.029832044 0.0039824852 -185.54538 0 9680 -185.54538 -185.54538 -0.0051892906 -0.0027553994 -0.010214368 -0.002598104 -185.54538 0 Loop time of 0.352262 on 1 procs for 27 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545380705 -185.545380708 -185.545380708 Force two-norm initial, final = 0.000276958 4.69649e-05 Force max component initial, final = 0.000218028 4.25926e-05 Final line search alpha, max atom move = 1 4.25926e-05 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30623 | 0.30623 | 0.30623 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 6.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Other | | 0.02427 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9680 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9680 -185.54539 -185.54539 -0.014442802 -0.029532078 0.003765488 -0.017561817 -185.54539 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 9680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9680 -185.54539 -185.54539 -0.014442802 -0.029532078 0.003765488 -0.017561817 -185.54539 0 9700 -185.54539 -185.54539 -0.024002304 -0.027928011 -0.018274284 -0.025804617 -185.54539 0 9800 -185.54539 -185.54539 0.00038366934 3.3412129e-05 0.0013499199 -0.00023232402 -185.54539 0 9900 -185.54539 -185.54539 -0.00046307633 -0.0015999085 0.0001955714 1.5108135e-05 -185.54539 0 10000 -185.54539 -185.54539 -0.00016944708 -8.8322045e-05 -0.00041268648 -7.3327283e-06 -185.54539 0 10100 -185.54539 -185.54539 5.530106e-05 5.8377419e-06 6.6184613e-05 9.3880826e-05 -185.54539 0 10111 -185.54539 -185.54539 -7.2866773e-06 -6.9870745e-05 -5.3633186e-05 0.0001016439 -185.54539 0 Loop time of 5.36856 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545389162 -185.545389166 -185.545389166 Force two-norm initial, final = 0.000185419 5.61565e-07 Force max component initial, final = 0.000123145 4.23842e-07 Final line search alpha, max atom move = 1 4.23842e-07 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9082 | 4.9082 | 4.9082 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16033 | 0.16033 | 0.16033 | 0.0 | 2.99 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.02 Other | | 0.2989 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10111 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10111 -185.54538 -185.54538 0.0050072805 0.010124172 -0.005058189 0.0099558583 -185.54538 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: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 10111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10111 -185.54538 -185.54538 0.0050072805 0.010124172 -0.005058189 0.0099558583 -185.54538 0 10200 -185.54538 -185.54538 3.3619222e-05 0.00012556275 0.00010857496 -0.00013328005 -185.54538 0 10252 -185.54538 -185.54538 -1.2989504e-07 2.3485003e-06 -1.723287e-06 -1.0148985e-06 -185.54538 0 Loop time of 1.78562 on 1 procs for 141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.545383637 -185.545383638 -185.545383638 Force two-norm initial, final = 8.43893e-05 6.21187e-08 Force max component initial, final = 4.22165e-05 1.20281e-08 Final line search alpha, max atom move = 0.5 6.01406e-09 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5416 | 1.5416 | 1.5416 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047939 | 0.047939 | 0.047939 | 0.0 | 2.68 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Other | | 0.1957 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10252 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10252 -185.54538 -185.54538 0.0042402271 0.016574444 -0.0089696279 0.0051158655 -185.54538 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: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 10252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10252 -185.54538 -185.54538 0.0042402271 0.016574444 -0.0089696279 0.0051158655 -185.54538 0 10300 -185.54538 -185.54538 1.0805456e-05 0.00028102623 0.00024443329 -0.00049304315 -185.54538 0 10400 -185.54538 -185.54538 7.4415284e-08 1.0104665e-06 7.0127887e-07 -1.4884995e-06 -185.54538 0 10500 -185.54538 -185.54538 -8.677404e-09 4.3914763e-08 -3.7131432e-08 -3.2815543e-08 -185.54538 0 10600 -185.54538 -185.54538 1.3591259e-10 -1.9855145e-10 -2.6340083e-09 3.2402975e-09 -185.54538 0 10700 -185.54538 -185.54538 -3.6244947e-11 -4.8626948e-10 -2.5873921e-10 6.3627386e-10 -185.54538 0 10718 -185.54538 -185.54538 4.9684426e-10 2.3499161e-10 1.7580941e-10 1.0797318e-09 -185.54538 0 Loop time of 5.83269 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545380708 -185.545380708 -185.545380708 Force two-norm initial, final = 9.92453e-05 5.3138e-12 Force max component initial, final = 6.91133e-05 4.50234e-12 Final line search alpha, max atom move = 1 4.50234e-12 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2133 | 5.2133 | 5.2133 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10526 | 0.10526 | 0.10526 | 0.0 | 1.80 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.02 Other | | 0.513 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10718 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10718 -185.54538 -185.54538 0.0034662622 0.022949777 -0.012931119 0.0003801282 -185.54538 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: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10718 -185.54538 -185.54538 0.0034662622 0.022949777 -0.012931119 0.0003801282 -185.54538 0 10728 -185.54538 -185.54538 0.00022536199 -9.2496798e-05 8.2579304e-05 0.00068600346 -185.54538 0 Loop time of 0.144499 on 1 procs for 10 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545380378 -185.545380378 -185.545380378 Force two-norm initial, final = 0.000123975 9.52863e-06 Force max component initial, final = 9.56976e-05 3.16212e-06 Final line search alpha, max atom move = 1 3.16212e-06 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12211 | 0.12211 | 0.12211 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.02 Other | | 0.02184 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10728 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10728 -185.54538 -185.54538 0.0029177345 0.02923396 -0.016811242 -0.0036695142 -185.54538 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 10728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10728 -185.54538 -185.54538 0.0029177345 0.02923396 -0.016811242 -0.0036695142 -185.54538 0 10800 -185.54538 -185.54538 9.5848182e-05 0.00065659605 -0.0012810229 0.00091197143 -185.54538 0 10900 -185.54538 -185.54538 1.597061e-05 7.127506e-06 2.3758471e-05 1.7025852e-05 -185.54538 0 10970 -185.54538 -185.54538 6.3528234e-08 2.2280349e-07 -5.5671835e-08 2.3453049e-08 -185.54538 0 Loop time of 3.03657 on 1 procs for 242 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 = -185.545382646 -185.545382648 -185.545382648 Force two-norm initial, final = 0.000152072 9.98755e-10 Force max component initial, final = 0.000121902 9.29062e-10 Final line search alpha, max atom move = 1 9.29062e-10 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7929 | 2.7929 | 2.7929 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11415 | 0.11415 | 0.11415 | 0.0 | 3.76 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.02 Other | | 0.129 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10970 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10970 -185.54538 -185.54538 -0.0012491982 -0.015461613 0.0089432624 0.0027707558 -185.54538 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 10970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10970 -185.54538 -185.54538 -0.0012491982 -0.015461613 0.0089432624 0.0027707558 -185.54538 0 11000 -185.54538 -185.54538 8.6820838e-06 -0.00012068219 0.00013837753 8.3509093e-06 -185.54538 0 11100 -185.54538 -185.54538 1.2731363e-06 1.1609524e-05 -1.0786555e-05 2.9964394e-06 -185.54538 0 11200 -185.54538 -185.54538 2.1536924e-07 4.0663987e-07 2.1848081e-08 2.1761975e-07 -185.54538 0 11300 -185.54538 -185.54538 5.3866408e-08 9.8697005e-08 -3.0847437e-08 9.3749655e-08 -185.54538 0 11400 -185.54538 -185.54538 8.2050619e-09 -3.3939137e-08 1.2519806e-08 4.6034517e-08 -185.54538 0 11477 -185.54538 -185.54538 4.3934886e-11 -4.1337419e-11 -9.2285947e-11 2.6542803e-10 -185.54538 0 Loop time of 6.31349 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545381188 -185.545381188 -185.545381188 Force two-norm initial, final = 8.08909e-05 1.71999e-12 Force max component initial, final = 6.4473e-05 1.1068e-12 Final line search alpha, max atom move = 1 1.1068e-12 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6422 | 5.6422 | 5.6422 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16418 | 0.16418 | 0.16418 | 0.0 | 2.60 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.02 Other | | 0.5058 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11477 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11477 -185.54538 -185.54538 -0.0014427274 -0.013867583 0.0079525646 0.0015868363 -185.54538 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 11477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11477 -185.54538 -185.54538 -0.0014427274 -0.013867583 0.0079525646 0.0015868363 -185.54538 0 11500 -185.54538 -185.54538 -0.0013125365 -0.0029911295 0.0019369964 -0.0028834763 -185.54538 0 11600 -185.54538 -185.54538 -2.8254882e-06 -2.8316766e-06 -2.7052528e-06 -2.9395353e-06 -185.54538 0 11700 -185.54538 -185.54538 1.6074123e-08 5.246565e-08 -8.641807e-08 8.2174788e-08 -185.54538 0 11779 -185.54538 -185.54538 1.2579111e-09 5.981517e-10 -7.6218652e-10 3.9377681e-09 -185.54538 0 Loop time of 3.80542 on 1 procs for 302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545380378 -185.545380378 -185.545380378 Force two-norm initial, final = 7.30301e-05 2.22719e-11 Force max component initial, final = 5.78261e-05 1.642e-11 Final line search alpha, max atom move = 1 1.642e-11 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5087 | 3.5087 | 3.5087 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097012 | 0.097012 | 0.097012 | 0.0 | 2.55 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.02 Other | | 0.1989 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11779 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11779 -185.54538 -185.54538 -0.0016362144 -0.012273261 0.006961788 0.00040282966 -185.54538 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: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 11779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11779 -185.54538 -185.54538 -0.0016362144 -0.012273261 0.006961788 0.00040282966 -185.54538 0 11800 -185.54538 -185.54538 -0.0010242061 -0.0017433628 -0.0017771793 0.0004479238 -185.54538 0 11900 -185.54538 -185.54538 -8.1308147e-07 -6.455162e-07 -8.8208879e-07 -9.1163944e-07 -185.54538 0 11913 -185.54538 -185.54538 2.7907694e-07 -2.2889431e-08 5.9280275e-07 2.6731751e-07 -185.54538 0 Loop time of 1.67602 on 1 procs for 134 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.545380218 -185.545380218 -185.545380218 Force two-norm initial, final = 6.55482e-05 8.32619e-09 Force max component initial, final = 5.11779e-05 2.47191e-09 Final line search alpha, max atom move = 0.5 1.23596e-09 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5147 | 1.5147 | 1.5147 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047566 | 0.047566 | 0.047566 | 0.0 | 2.84 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.02 Other | | 0.1134 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11913 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11913 -185.54538 -185.54538 -0.0018294449 -0.010678902 0.0059715856 -0.00078101879 -185.54538 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: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11913 -185.54538 -185.54538 -0.0018294449 -0.010678902 0.0059715856 -0.00078101879 -185.54538 0 11915 -185.54538 -185.54538 -0.0062274012 -0.0014245214 -0.011088812 -0.0061688704 -185.54538 0 Loop time of 0.046113 on 1 procs for 2 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 = -185.545380708 -185.545380708 -185.545380708 Force two-norm initial, final = 5.85924e-05 6.01841e-05 Force max component initial, final = 4.45297e-05 4.62389e-05 Final line search alpha, max atom move = 1 4.62389e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04565 | 0.04565 | 0.04565 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.01 Other | | 0.0003307 | | | 0.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11915 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11915 -185.54538 -185.54538 -0.0052883613 0.0037157082 -0.013950523 -0.0056302693 -185.54538 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 11915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11915 -185.54538 -185.54538 -0.0052883613 0.0037157082 -0.013950523 -0.0056302693 -185.54538 0 12000 -185.54538 -185.54538 7.1074161e-06 -2.7837799e-05 4.2631354e-05 6.5286933e-06 -185.54538 0 12100 -185.54538 -185.54538 -6.1176624e-09 -1.3882593e-08 -9.5801094e-09 5.1097152e-09 -185.54538 0 12103 -185.54538 -185.54538 -1.6131805e-09 -1.5314685e-09 -2.3691213e-09 -9.3895189e-10 -185.54538 0 Loop time of 2.35404 on 1 procs for 188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545380382 -185.545380382 -185.545380382 Force two-norm initial, final = 6.60661e-05 2.7235e-11 Force max component initial, final = 5.81719e-05 9.87893e-12 Final line search alpha, max atom move = 1 9.87893e-12 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1577 | 2.1577 | 2.1577 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08699 | 0.08699 | 0.08699 | 0.0 | 3.70 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.02 Other | | 0.1089 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12103 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12103 -185.54538 -185.54538 0.00089071075 0.0055384449 -0.0031091423 0.00024282973 -185.54538 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: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 12103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12103 -185.54538 -185.54538 0.00089071075 0.0055384449 -0.0031091423 0.00024282973 -185.54538 0 12180 -185.54538 -185.54538 6.5678783e-08 -7.8042554e-08 3.1053053e-07 -3.5451625e-08 -185.54538 0 Loop time of 0.963872 on 1 procs for 77 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.545380218 -185.545380218 -185.545380218 Force two-norm initial, final = 3.01344e-05 2.55006e-08 Force max component initial, final = 2.30946e-05 8.60915e-09 Final line search alpha, max atom move = 0.5 4.30457e-09 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86721 | 0.86721 | 0.86721 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039132 | 0.0039132 | 0.0039132 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Other | | 0.0926 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12180 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12180 -185.54538 -185.54538 0.00084240114 0.0059369622 -0.0033565272 -5.3231628e-05 -185.54538 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 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 : 12180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12180 -185.54538 -185.54538 0.00084240114 0.0059369622 -0.0033565272 -5.3231628e-05 -185.54538 0 12200 -185.54538 -185.54538 0.00037453855 -0.00044064738 -0.0017195984 0.0032838614 -185.54538 0 12300 -185.54538 -185.54538 0.00013277863 5.6789952e-05 7.5375455e-05 0.00026617047 -185.54538 0 12346 -185.54538 -185.54538 7.1540346e-05 7.5598867e-05 7.5678331e-05 6.3343839e-05 -185.54538 0 Loop time of 2.07524 on 1 procs for 166 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -185.545380217 -185.545380217 -185.545380217 Force two-norm initial, final = 3.18759e-05 5.7003e-07 Force max component initial, final = 2.47564e-05 3.15569e-07 Final line search alpha, max atom move = 1 3.15569e-07 Iterations, force evaluations = 166 331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9485 | 1.9485 | 1.9485 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045077 | 0.045077 | 0.045077 | 0.0 | 2.17 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.02 Other | | 0.08117 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22517 ave 22517 max 22517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22517 Ave neighs/atom = 194.112 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:56 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 ***********************************************************